4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0291 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.3560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000980 > ALDRICH > 143995 > Propargyl chloride > 74.51 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000981 > ALDRICH > D59607 > 1,4-Dichloro-2-butyne > 122.98 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.8928 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001014 > ALDRICH > 244376 > 5-Chloro-1-pentyne > 102.56 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.6486 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 7 9 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001489 > ALDRICH > 177024 > 1-Ethynylcyclohexylamine > 123.2 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.7500 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 -0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002883 > ALDRICH > B44708 > 1,4-Bis(2-hydroxyethoxy)-2-butyne > 174.19 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0305 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002912 > ALDRICH > P50803 > Propargyl alcohol > 56.06 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6656 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 CH2OH M SBV 1 3 -3.0971 3.3852 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002914 > ALDRICH > 244341 > 2-Butyn-1-ol > 70.09 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002915 > FLUKA > 19190 > 2-Butyne-1,4-diol > 86.09 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9214 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002957 > ALDRICH > 244430 > 3-Hexyn-1-ol > 98.14 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.8955 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002974 > ALDRICH > 302481 > 4-Pentyn-1-ol > 84.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.2502 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002980 > ALDRICH > 302015 > 5-Hexyn-1-ol > 98.14 $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 -2.6797 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 1.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -0.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 10 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 12 1 0 0 0 2 18 2 0 0 0 5 19 1 1 0 0 9 20 1 1 0 0 12 21 1 1 0 0 17 22 1 1 0 0 10 23 1 6 0 0 17 24 1 6 0 0 11 25 1 6 0 0 24 26 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003656 > SIGMA > E1001 > Ethisterone > 312.45 $$$$ 26 29 0 0 1 0 0 0 0 0 1 V2000 6.7554 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -2.8492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7554 -3.4072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2319 -2.5682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2788 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -3.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7086 -3.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7047 -2.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2319 -1.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -3.4072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2788 -4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -4.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -3.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -4.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -4.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -4.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -3.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -3.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 26 1 6 0 0 0 4 8 1 6 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 10 1 0 0 0 0 8 14 3 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 6 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003689 > ALDRICH > 855871 > Mestranol > 310.43 $$$$ 25 28 0 0 1 0 0 0 0 0 1 V2000 7.0002 -5.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0002 -6.6035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2869 -7.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5735 -6.6035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8602 -7.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7795 -5.5119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8602 -7.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 -5.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -5.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -5.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7795 -6.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -7.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 -4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -6.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -8.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -6.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -8.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -7.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7737 -4.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -7.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -8.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -7.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -7.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -6.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 6 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 8 13 3 0 0 0 0 5 14 1 0 0 0 0 12 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 18 20 1 0 0 0 0 6 19 1 1 0 0 0 14 20 2 0 0 0 0 1 21 1 1 0 0 0 18 22 1 0 0 0 0 2 23 1 6 0 0 0 4 24 1 6 0 0 0 11 16 1 0 0 0 0 3 4 1 0 0 0 0 7 15 1 0 0 0 0 17 18 2 0 0 0 0 3 25 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003690 > FLUKA > '02463 > 17alpha-Ethynylestradiol > 296.4 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.2336 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 0.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 3 0 0 0 5 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003858 > ALDRICH > E51406 > 1-Ethynyl-1-cyclohexanol > 124.18 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0305 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004360 > ALDRICH > P51400 > Propiolic acid > 70.05 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.1479 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3242 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 -2.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 -3.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004361 > ALDRICH > P31205 > Phenylpropiolic acid > 146.14 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.7500 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004362 > ALDRICH > A15207 > Acetylenedicarboxylic acid > 114.06 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004363 > ALDRICH > 303666 > 2-Butynoic acid > 84.07 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.4430 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 -1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004364 > ALDRICH > 243868 > 2-Octynoic acid > 140.18 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2467 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 6 7 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004407 > ALDRICH > 232211 > 4-Pentynoic acid > 98.1 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 3 12 1 0 0 0 10 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 10 1 0 0 0 12 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004449 > ALDRICH > 115002 > 1,1,3-Triphenylpropargyl alcohol > 284.35 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.8955 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 11 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004454 > ALDRICH > 212997 > 2-Phenyl-3-butyn-2-ol > 146.19 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.5325 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 2.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 1.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 3 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004468 > ALDRICH > 222623 > 2,5-Dimethyl-3-hexyne-2,5-diol > 142.2 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -4.9215 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 1.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 2.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004480 > DiscoveryCPR > CPR4480 > 3,6-DIMETHYL-4-OCTYN-3,6-DIOL > 170.254 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0305 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004541 > ALDRICH > 447986 > 3-Butyn-2-ol > 70.09 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.7500 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004542 > ALDRICH > 250392 > 3-Hexyne-2,5-diol > 114.14 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.6048 -0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004588 > ALDRICH > 127280 > 1-Octyn-3-ol > 126.2 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7500 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004786 > ALDRICH > D204803 > Diphenylacetylene > 178.23 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1397 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006604 > ALDRICH > 300810 > Tetrahydro-2-(2-propynyloxy)-2H-pyran > 140.18 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006995 > ALDRICH > P31000 > Phenylpropiolaldehyde > 130.14 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 5.3622 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -3.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1154 -3.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -2.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5601 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008052 > DiscoveryCPR > CPR8052 > 1,1-DIMETHYL-PROP-2-YNYLAMINE > 83.13 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.3715 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -3.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008057 > DiscoveryCPR > CPR8057 > 1,1-DIETHYLPROPARGYLAMINE > 111.187 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.8234 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 1.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 4 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008456 > ALDRICH > D138401 > Dimethyl acetylenedicarboxylate > 142.11 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6060 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 12 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008576 > ALDRICH > M74253 > N-Methyl-N-propargylbenzylamine > 159.23 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.6854 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8562 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 -2.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008776 > ALDRICH > 161268 > 4-Phenyl-3-butyn-2-one > 144.17 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 3.6916 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -2.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 2.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 7 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008808 > ALDRICH > 270822 > Di-tert-butyl acetylenedicarboxylate > 226.27 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 3 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 6 1 0 0 0 14 13 1 0 0 0 11 15 1 0 0 0 13 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008942 > ALDRICH > 278386 > 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, mixture of (+/-) and meso > 226.36 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.4481 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6517 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5153 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5153 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008960 > ALDRICH > 244406 > 1-Dodecyne > 166.3 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3057 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009185 > ALDRICH > E45309 > Ethyl phenylpropiolate > 174.2 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.4614 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 3 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009186 > ALDRICH > 159441 > Diethyl acetylenedicarboxylate > 170.16 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.8967 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009237 > ALDRICH > 303607 > 3,3-Diethoxy-1-propyne > 128.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.3057 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009238 > ALDRICH > 131458 > Phenylpropargyl aldehyde diethyl acetal > 204.26 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.1020 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009272 > ALDRICH > 161241 > 1-Phenyl-1-propyne > 116.16 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.6628 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -1.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 1.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 3 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009274 > ALDRICH > 244368 > 2-Butyn-1-al diethyl acetal > 142.2 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6180 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009380 > ALDRICH > 271357 > 2-Pentyne > 68.12 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.2332 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 3 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SBL 1 1 3 M SMT 1 ^CCH2CH3 M SBV 1 3 -6.9137 4.1864 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 4 5 6 M SBL 2 1 3 M SMT 2 CCH2CH3 M SBV 2 3 -4.4473 5.6104 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009381 > ALDRICH > 306894 > 3-Hexyne > 82.14 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.2041 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 3 0 0 0 5 6 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SBL 1 1 4 M SMT 1 CCH2CH2CH3 M SBV 1 4 -3.1260 4.0268 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 5 6 M SBL 2 1 4 M SMT 2 ^CCH3 M SBV 2 4 -4.7760 4.0268 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009470 > ALDRICH > 293911 > 2-Hexyne > 82.14 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.7500 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009471 > ALDRICH > 244473 > 4-Octyne > 110.2 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.3812 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -0.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 3 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 4 5 1 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -7.9179 2.1315 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009530 > ALDRICH > 277509 > Methyl 2-octynoate > 154.21 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.5559 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 3 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012352 > ALDRICH > 305863 > 2-(3-Butynyloxy)tetrahydro-2H-pyran > 154.21 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.8480 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -0.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 0.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -1.3998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012492 > Fluka > 76269 > Pargyline hydrochloride > 195.69 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -2.2789 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -0.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 0.4418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012907 > ALDRICH > P50919 > Propargylamine hydrochloride > 91.54 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.2375 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.4139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013459 > ALDRICH > 325341 > Propargyl benzenesulfonate > 196.22 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.2500 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013697 > ALDRICH > 469777 > 6-Chloro-1-hexyne > 116.59 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7697 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014371 > DiscoveryCPR > CPS4371 > 2-HEXYNOIC ACID, 96% > 112.13 $$$$ 9 8 0 0 0 1 V2000 -0.1207 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5034 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 1.2276 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8931 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 2.2276 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2690 -1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8897 0.8345 0.0000 O 0 0 0 0 0 0 0 0 0 3.6034 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 4.6172 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014372 > DiscoveryCPR > CPS4372 > 2-HEPTYNOIC ACID > 126.154 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -3.9849 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 3 0 2 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014389 > ALDRICH > 406546 > 10-Undecynoic acid > 182.26 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4402 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014392 > DiscoveryCPR > CPS4392 > 3-Ethyl-1-pentyn-3-ol > 112.17 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.8942 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 3 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014408 > ALDRICH > 537764 > 1-Hexyn-3-ol > 98.146 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -4.9304 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -1.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -0.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 1.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -2.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014982 > ALDRICH > B103268 > 2-Butyne-1,4-diol diacetate > 170.16 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -4.2625 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 14 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015076 > FLUKA > 87197 > 1-Tetradecyne > 194.36 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -4.8500 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015081 > FLUKA > 76575 > 1-Pentadecyne > 208.38 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6628 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -1.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 1.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 3 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015182 > ALDRICH > 425117 > Ethyl 2-butynoate > 112.13 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.4944 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 5 7 3 0 7 8 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015221 > ALDRICH > 632112 > Ethyl 2-pentynoate > 126.15 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.2293 -3.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -3.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -3.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -3.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -2.9073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3979 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -2.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00021860 > ALDRICH > 226610 > 1-Phenyl-2-propyn-1-ol > 132.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.8225 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -0.3572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0572 0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -0.7683 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 3 0 0 0 2 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 -7.1203 4.7995 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024794 > ALDRICH > 519294 > 1-Ethynyl-4-nitrobenzene > 147.13 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 3.9512 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -2.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 -2.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00026051 > ALDRICH > 454117 > Phenyl propargyl sulfide > 148.22 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -4.9159 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00027277 > ALDRICH > 545449 > 5-Decyne > 138.25 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -4.2465 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00027302 > ALDRICH > 484644 > 2-Octyne > 110.2 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0553 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039540 > ALDRICH > 630829 > 2-Hexyn-1-ol > 98.14 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.3020 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039541 > ALDRICH > 630810 > 2-Heptyn-1-ol > 112.17 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.7122 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 3 4 1 0 4 5 1 0 2 7 1 0 7 1 1 0 1 8 1 0 8 6 1 0 6 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039542 > ALDRICH > 630837 > 2-Octyn-1-ol > 126.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7812 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 4 5 1 0 5 6 1 0 6 7 1 0 1 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039551 > ALDRICH > 630845 > 3-Heptyn-1-ol > 112.17 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -4.0615 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 0.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039552 > ALDRICH > 545430 > 3-Octyn-1-ol > 126.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -4.1919 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039917 > DiscoveryCPR > CPU9917 > PROPARGYL PROPIONATE > 112.13 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 4 3 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039944 > ALDRICH > 633755 > 1-Butyne > 54.09 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039945 > ALDRICH > 341797 > 1-Phenyl-1-butyne > 130.19 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.3229 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 -2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -3.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -3.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039959 > DiscoveryCPR > CPU9959 > 1-PHENYL-1-PENTYNE, 96% > 144.21 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9214 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039960 > ALDRICH > 388610 > 3-Heptyne > 96.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.1187 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 2 1 0 0 0 1 8 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 8 9 10 11 12 M SBL 1 1 8 M SMT 1 C(CH2)3CH3 M SBV 1 8 -1.9180 2.3877 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039969 > ALDRICH > 363499 > 1-Phenyl-1-hexyne > 158.24 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4842 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039970 > ALDRICH > 388602 > 2-Heptyne > 96.17 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040914 > ALDRICH > 589306 > 3-Phenyl-2-propyn-1-ol > 132.16 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.8935 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 3 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 5 6 7 8 9 10 11 M SBL 1 1 4 M SMT 1 C(CH2)5CH3 M SBV 1 4 -1.2353 2.1888 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040917 > ALDRICH > 422754 > 3-Decyn-1-ol > 154.25 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8340 -0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -0.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 6 7 3 0 7 8 1 0 8 9 1 0 1 6 1 0 1 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041558 > DiscoveryCPR > CPV1558 > 1-(1-BUTYNYL)CYCLOPENTANOL > 138.21 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.4151 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041559 > DiscoveryCPR > CPV1559 > 3-CYCLOPENTYL-1-PROPYNE > 108.18 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.3472 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 0.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 5 6 7 8 9 10 11 M SBL 1 1 4 M SMT 1 CH3(CH2)5CH^2 M SBV 1 4 -5.8436 3.6020 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041567 > ALDRICH > 669229 > 2-Decyn-1-ol > 154.25 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0143 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 1 4 1 0 1 5 1 0 1 6 1 0 5 7 2 0 4 8 2 0 4 9 1 0 5 10 1 0 8 11 1 0 9 12 2 0 10 13 2 0 7 14 1 0 13 15 1 0 11 16 2 0 12 16 1 0 14 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041570 > ALDRICH > 477443 > 1,1-Diphenyl-2-propyn-1-ol > 208.26 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 4.8548 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -3.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3737 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 -2.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 -2.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041586 > DiscoveryCPR > CPV1586 > 3-HEXYN-2-OL, 97% > 98.14 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.6221 -3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -3.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0935 -3.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -2.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -3.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 -3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041589 > ALDRICH > 669261 > 1-Phenyl-1-pentyn-3-ol > 160.21 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 4.8548 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -3.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3737 -3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 -2.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 -3.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041591 > ALDRICH > 669318 > 4-Hexyn-3-ol > 98.14 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4830 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 3 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041598 > ALDRICH > 469920 > 2-Ethynylpyridine > 103.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -3.0000 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041610 > DiscoveryCPR > CPV1610 > 5-METHYL-1-HEXYNE > 96.17 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041615 > ALDRICH > 649082 > 4-Methyl-2-pentyne > 82.14 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041629 > ALDRICH > 483125 > 2-Methyl-1-hexen-3-yne > 94.15 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.1056 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -12.4226 5.2575 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041642 > ALDRICH > 649090 > Methyl 2-hexynoate > 126.15 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.5193 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -1.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 1.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 3 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041654 > ALDRICH > 366757 > 2-Octynal diethyl acetal > 198.3 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041667 > ALDRICH > 632058 > 4-Phenyl-1-butyne > 130.19 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -4.0288 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041675 > FLUKA > 94195 > 10-Undecyn-1-ol > 168.28 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.7292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1542 -2.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8667 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -2.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1649 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -1.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 3 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 5 6 1 0 0 0 0 2 12 1 0 0 0 0 1 2 1 0 0 0 0 3 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041678 > Aldrich > 669253 > 1-PHENYL-4-METHYL-1-PENTYN-3-OL, 97% > 174.242 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -4.7315 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041685 > ALDRICH > 543195 > Methyl phenylpropiolate > 160.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.2375 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 11 2 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041687 > ALDRICH > 518727 > 3-Butynyl p-toluenesulfonate > 224.28 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1330 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042844 > ALDRICH > 374423 > 3-Trimethylsiloxy-1-propyne > 128.24 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1074 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -0.3589 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042922 > ALDRICH > 376264 > Trimethyl(propargyl)silane > 112.24 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.2982 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00046651 > ALDRICH > 669288 > 4-Phenyl-3-butyn-2-ol > 146.19 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.3875 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6250 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00046652 > FLUKA > 77056 > 3-Pentyn-2-ol > 84.12 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.6698 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -3.2188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8677 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 -3.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 -3.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 -2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 -2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -2.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -3.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00046687 > ALDRICH > 669245 > 1-Phenyl-1-hexyn-3-ol > 174.24 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -4.2415 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00048069 > ALDRICH > 475335 > 1,4-Dimethoxy-2-butyne > 114.14 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -3.8970 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00048107 > FLUKA > 78960 > Phenyl propargyl ether > 132.164 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 3 11 1 0 0 0 3 12 1 0 0 0 4 13 1 0 0 0 4 14 1 0 0 0 10 15 1 0 0 0 10 16 1 0 0 0 10 17 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00048242 > ALDRICH > 544604 > 2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne > 286.41 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -3.3256 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -0.8424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 4 13 1 0 0 0 2 14 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052012 > SIGMA > M3778 > N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine hydrochloride > 308.63 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0