SciTegic07110717182D 17 18 0 0 0 0 999 V2000 -3.5796 -7.2269 0.0000 C 0 0 -3.5842 -6.0270 0.0000 C 0 0 1 0 0 0 -4.6259 -5.4313 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -1.2461 -5.8665 0.0000 O 0 0 -2.2935 -3.7700 0.0000 C 0 0 -0.9971 -3.0138 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -3.3560 1.3452 0.0000 N 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 16 2 0 8 9 1 0 9 13 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > ZINC03814457 > 1 $$$$ SciTegic07110717182D 17 19 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -3.3560 -1.3452 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 2 0 0 0 -1.0692 6.1235 0.0000 C 0 0 -1.5244 7.5527 0.0000 C 0 0 -3.0243 7.5615 0.0000 C 0 0 -3.4962 6.1377 0.0000 O 0 0 1 5 2 0 1 2 1 0 2 3 1 0 3 9 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 1 0 13 12 1 1 13 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > ZINC03814459 > 2 $$$$ SciTegic07110717182D 18 20 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -3.3560 -1.3452 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 1 0 0 0 -1.0692 6.1235 0.0000 C 0 0 -1.5244 7.5527 0.0000 C 0 0 -3.0243 7.5615 0.0000 C 0 0 -3.7240 8.5365 0.0000 O 0 0 -3.4962 6.1377 0.0000 N 0 0 1 5 2 0 1 2 1 0 2 3 1 0 3 9 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 1 0 13 12 1 6 13 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > ZINC03814460 > 2 $$$$ SciTegic07110717182D 18 20 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -3.3560 -1.3452 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 2 0 0 0 -0.9844 6.0132 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 1 5 2 0 1 2 1 0 2 3 1 0 3 9 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 1 0 13 12 1 1 13 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > ZINC00023543 > 3 $$$$ SciTegic07110717182D 18 20 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -3.3560 -1.3452 0.0000 N 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 1 0 0 0 -0.9844 6.0132 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 1 5 2 0 1 2 1 0 2 3 1 0 3 9 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 1 0 13 12 1 6 13 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > ZINC03814458 > 3 $$$$ SciTegic07110717182D 22 24 0 0 0 0 999 V2000 2.0825 2.3453 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.9153 0.7255 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.2559 0.8558 0.0000 O 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > ZINC01641925 > 3 $$$$ SciTegic07110717182D 26 28 0 0 0 0 999 V2000 -3.8542 -1.3649 0.0000 C 0 0 -4.8994 -0.7753 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 2 0 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.2559 0.8558 0.0000 O 0 0 -3.6217 1.4865 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1 0 0 0 3.3556 2.8737 0.0000 C 0 0 1.3808 3.5211 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 19 1 0 10 15 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 6 16 18 1 0 19 20 1 0 20 21 1 0 21 26 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > ZINC01649340 > 3 $$$$ SciTegic07110717182D 29 31 0 0 0 0 999 V2000 3.3556 2.8737 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 1 0 0 0 1.3808 3.5211 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 -2.2645 -9.7716 0.0000 O 0 0 -3.3011 -10.3762 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.9153 0.7255 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.2559 0.8558 0.0000 O 0 0 -3.6376 2.9873 0.0000 C 0 0 -4.9448 3.7247 0.0000 C 0 0 -4.9575 4.9246 0.0000 O 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 23 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 27 28 1 0 28 29 1 0 M END > ZINC01487345 > 3 $$$$ SciTegic07110717182D 18 19 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 0 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 N 0 0 -6.4995 4.9432 0.0000 N 0 0 -8.8377 0.8931 0.0000 N 0 0 -6.5025 -0.7576 0.0000 N 0 0 -7.5426 -1.3561 0.0000 O 0 0 1 6 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 6 5 6 1 0 7 8 1 0 8 9 1 0 9 14 2 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 13 15 1 0 17 18 2 0 M END > ZINC03814479 > 4 $$$$ SciTegic07110717182D 18 20 0 0 0 0 999 V2000 -4.6560 0.8780 0.0000 C 0 0 -3.6217 1.4865 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.7388 1.9224 0.0000 C 0 0 6.0412 2.6666 0.0000 N 0 0 5.7359 4.1352 0.0000 C 0 0 4.2449 4.2986 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 18 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 18 1 0 M END > ZINC03814467 > 5 $$$$ SciTegic07110717182D 21 23 0 0 0 0 999 V2000 4.0925 6.6356 0.0000 C 0 0 3.4943 5.5953 0.0000 O 0 0 4.2449 4.2986 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 C 0 0 4.7388 1.9224 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 -3.6217 1.4865 0.0000 N 0 3 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 7 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 17 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > ZINC03814470 > 5 $$$$ SciTegic07110717182D 20 21 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0031 2.7742 0.0000 C 0 0 1.3039 3.5228 0.0000 S 0 0 1.3070 5.0236 0.0000 C 0 0 0.0935 5.8834 0.0000 C 0 0 0.5571 7.3100 0.0000 N 0 0 2.0571 7.3100 0.0000 C 0 0 2.5206 5.8834 0.0000 S 0 0 2.9403 8.5203 0.0000 N 0 0 4.4326 8.3612 0.0000 C 0 0 4.9188 7.2641 0.0000 O 0 0 5.3173 9.5735 0.0000 C 0 0 1 0 0 0 6.5106 9.4464 0.0000 C 0 0 4.8312 10.6707 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 6 18 20 1 0 M END > ZINC03814455 > 6 $$$$ SciTegic07110717182D 21 23 0 0 0 0 999 V2000 -3.5796 -7.2269 0.0000 C 0 0 -3.5842 -6.0270 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 -0.9971 -3.0138 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6217 -1.4865 0.0000 C 0 0 -3.6319 -2.6865 0.0000 O 0 0 -4.9153 -0.7255 0.0000 C 0 0 -5.0380 0.7567 0.0000 N 0 0 -6.5020 1.0835 0.0000 C 0 0 -7.2652 -0.2078 0.0000 C 0 0 -6.2729 -1.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 14 2 0 6 7 1 0 7 11 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > ZINC03814464 > 7 $$$$ SciTegic07110717182D 21 24 0 0 0 0 999 V2000 -2.2898 -4.0591 0.0000 C 0 0 -1.2534 -3.4542 0.0000 O 0 0 -1.2594 -1.9530 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.8944 2.4276 0.0000 N 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.7247 3.3767 0.0000 O 0 0 1.2777 -3.1530 0.0000 F 0 0 -3.8351 0.9905 0.0000 C 0 0 -5.1859 0.3681 0.0000 C 0 0 -6.1906 1.4819 0.0000 C 0 0 -5.4419 2.7817 0.0000 C 0 0 -3.9744 2.4712 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 14 1 0 6 7 2 0 7 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 17 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > ZINC00003491 > 8 $$$$ SciTegic07110717182D 23 26 0 0 0 0 999 V2000 -6.1874 1.4970 0.0000 C 0 0 -5.1898 0.3769 0.0000 C 0 0 -3.8351 0.9905 0.0000 C 0 0 -3.9649 2.4722 0.0000 N 0 0 -5.4304 2.7920 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.7247 3.3767 0.0000 O 0 0 0.8944 2.4276 0.0000 N 0 0 1.2777 -3.1530 0.0000 F 0 0 -1.2534 -3.4542 0.0000 S 0 0 -2.5497 -4.2107 0.0000 C 0 0 -2.5436 -5.7115 0.0000 C 0 0 -3.5800 -6.3164 0.0000 N 0 3 1 5 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 15 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 14 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 13 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M CHG 1 23 1 M END > ZINC03814473 > 8 $$$$ SciTegic07110717182D 22 25 0 0 0 0 999 V2000 -3.6810 1.1807 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -5.4817 -4.2199 0.0000 O 0 0 -5.8924 -2.1826 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 2.7318 0.3704 0.0000 N 0 0 2.2688 -1.0186 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 2.5536 -3.6012 0.0000 C 0 0 3.6923 -4.5776 0.0000 C 0 0 4.9728 -3.7963 0.0000 C 0 0 4.6255 -2.3371 0.0000 S 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 14 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 13 1 0 13 17 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > ZINC03814477 > 9 $$$$ SciTegic07110717182D 23 26 0 0 0 0 999 V2000 -4.6560 0.8780 0.0000 C 0 0 -3.6217 1.4865 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.2427 4.2927 0.0000 C 0 0 5.7281 4.1230 0.0000 C 0 0 6.0195 2.6584 0.0000 C 0 0 4.7428 1.9234 0.0000 N 0 0 6.6358 5.3222 0.0000 C 0 0 7.8276 5.1824 0.0000 O 0 0 6.0240 6.7134 0.0000 O 0 0 4.5386 6.8830 0.0000 C 0 0 3.6288 5.6657 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 23 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 21 1 0 10 11 1 0 11 15 1 0 11 12 2 0 12 20 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 M END > ZINC03814468 > 10 $$$$ SciTegic07110717182D 26 29 0 0 0 0 999 V2000 -5.9586 1.3238 0.0000 C 0 0 -4.9153 0.7308 0.0000 N 0 0 -3.6202 1.4892 0.0000 S 0 0 2 0 0 0 -3.6279 2.6892 0.0000 O 0 0 -3.6124 0.2892 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.2427 4.2927 0.0000 C 0 0 5.7281 4.1230 0.0000 C 0 0 6.0195 2.6584 0.0000 C 0 0 4.7428 1.9234 0.0000 N 0 0 6.6358 5.3222 0.0000 C 0 0 7.8276 5.1824 0.0000 O 0 0 6.0240 6.7134 0.0000 N 0 0 4.5386 6.8830 0.0000 C 0 0 3.6288 5.6657 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 3 2 1 1 3 4 2 0 3 5 2 0 3 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 26 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 24 1 0 13 14 1 0 14 18 1 0 14 15 2 0 15 23 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 24 26 1 0 M END > ZINC03814469 > 10 $$$$ SciTegic07110717182D 23 26 0 0 0 0 999 V2000 -5.8924 -2.1826 0.0000 C 0 0 -5.0987 -3.0827 0.0000 C 0 0 -5.4817 -4.2199 0.0000 O 0 0 -3.6277 -2.7854 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 2.7318 0.3704 0.0000 N 0 0 2.2688 -1.0186 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 4.7114 -4.7918 0.0000 N 0 0 5.4259 -3.4729 0.0000 C 0 0 4.6409 -2.1947 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 14 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 17 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 23 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > ZINC03814476 > 11 $$$$ SciTegic07110717182D 25 28 0 0 0 0 999 V2000 5.6146 -6.8143 0.0000 C 0 0 6.0294 -5.6882 0.0000 O 0 0 5.0698 -4.5342 0.0000 C 0 0 3.5920 -4.7911 0.0000 C 0 0 2.6306 -3.6397 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 4.6249 -1.9745 0.0000 C 0 0 5.5863 -3.1259 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 2.7318 0.3704 0.0000 N 0 0 -1.2039 0.3704 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -5.4817 -4.2199 0.0000 O 0 0 -5.8924 -2.1826 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 13 1 0 9 10 2 0 10 20 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 19 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > ZINC00023904 > 11 $$$$ SciTegic07110717182D 28 31 0 0 0 0 999 V2000 -7.4318 -5.9395 0.0000 C 0 0 -7.0488 -4.8023 0.0000 N 0 0 -7.8425 -3.9023 0.0000 C 0 0 -5.5777 -4.5050 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -5.8924 -2.1826 0.0000 O 0 0 -3.6277 -2.7854 0.0000 N 0 0 -3.1485 -1.3659 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 2.7318 0.3704 0.0000 N 0 0 2.2688 -1.0186 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 2.4270 -3.5543 0.0000 C 0 0 3.2120 -4.8325 0.0000 C 0 0 4.7114 -4.7918 0.0000 C 0 0 5.4259 -3.4729 0.0000 C 0 0 4.6409 -2.1947 0.0000 C 0 0 5.4995 -6.0691 0.0000 O 0 0 6.6990 -6.0348 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 17 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 20 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 26 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > ZINC03814475 > 11 $$$$ SciTegic07110717182D 23 26 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 4.2218 4.2301 0.0000 C 0 0 3.2965 5.4106 0.0000 N 0 0 1.8114 5.1995 0.0000 C 0 0 1.2517 3.8078 0.0000 N 0 0 0.8831 6.3788 0.0000 N 0 0 -0.6025 6.1655 0.0000 C 0 0 -1.1575 4.7718 0.0000 C 0 0 -2.6418 4.5556 0.0000 C 0 0 -3.5713 5.7329 0.0000 C 0 0 -3.0164 7.1265 0.0000 C 0 0 -1.5320 7.3428 0.0000 C 0 0 1 2 1 0 2 10 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 23 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > ZINC03814452 > 12 $$$$ SciTegic07110717182D 31 34 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 4.2218 4.2301 0.0000 C 0 0 3.2965 5.4106 0.0000 N 0 0 1.8114 5.1995 0.0000 C 0 0 1.2517 3.8078 0.0000 N 0 0 0.8831 6.3788 0.0000 N 0 0 -0.6025 6.1655 0.0000 C 0 0 -1.1575 4.7718 0.0000 C 0 0 -2.6418 4.5556 0.0000 C 0 0 -3.5713 5.7329 0.0000 C 0 0 -3.0164 7.1265 0.0000 C 0 0 -1.5320 7.3428 0.0000 C 0 0 -5.0569 5.5196 0.0000 O 0 0 -5.9851 6.6990 0.0000 C 0 0 -7.4707 6.4857 0.0000 C 0 0 2 0 0 0 -8.3990 7.6650 0.0000 C 0 0 -10.6268 8.3946 0.0000 C 0 0 -10.3304 6.3376 0.0000 C 0 0 -7.9166 5.3716 0.0000 O 0 0 -9.8846 7.4517 0.0000 N 0 3 1 2 1 0 2 10 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 23 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 1 1 27 31 1 0 28 31 1 0 29 31 1 0 M CHG 1 31 1 M END > ZINC03814454 > 12 $$$$ SciTegic07110717182D 23 26 0 0 0 0 999 V2000 -5.8675 7.3560 0.0000 C 0 0 -5.4288 8.7904 0.0000 C 0 0 -3.9672 9.1277 0.0000 C 0 0 -2.9443 8.0305 0.0000 N 0 0 -3.3829 6.5961 0.0000 C 0 0 -4.8446 6.2589 0.0000 C 0 0 -2.3617 5.4963 0.0000 N 0 0 -2.8027 4.0617 0.0000 C 0 0 -3.9724 3.7939 0.0000 O 0 0 -1.7815 2.9619 0.0000 N 0 0 -2.2225 1.5280 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1 0 0 0 1.5048 1.2733 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 0.7408 -1.0186 0.0000 N 0 0 -0.4399 -1.9215 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 22 1 0 15 16 1 0 16 17 1 0 17 21 1 0 17 18 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > ZINC03814449 > 13 $$$$ SciTegic07110717182D 23 25 0 0 0 0 999 V2000 5.5858 4.6718 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 2.1812 2.6271 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 -3.3560 1.3452 0.0000 Br 0 0 5.5137 8.6406 0.0000 S 0 0 1 0 0 0 6.6876 8.8896 0.0000 O 0 0 4.7114 9.5330 0.0000 O 0 0 5.8852 9.7816 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 17 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 2 0 20 23 1 1 M END > ZINC03814441 > 14 $$$$ SciTegic07110717182D 23 25 0 0 0 0 999 V2000 7.3539 10.0928 0.0000 C 0 0 6.9819 8.9520 0.0000 N 0 0 5.5137 8.6406 0.0000 S 0 0 2 0 0 0 4.7114 9.5330 0.0000 O 0 0 6.3160 7.7482 0.0000 O 0 0 5.0484 7.2137 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1 2 1 0 3 2 1 6 3 4 2 0 3 5 2 0 3 6 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 22 1 0 14 15 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > ZINC03814443 > 14 $$$$ SciTegic07110717182D 25 27 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.1182 4.3614 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 5.5137 8.6406 0.0000 S 0 0 1 0 0 0 6.6878 8.8884 0.0000 O 0 0 5.8863 9.7813 0.0000 O 0 0 4.5114 9.7576 0.0000 N 0 0 4.9767 11.1845 0.0000 C 0 3 6.1508 11.4324 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 4.1752 12.0776 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 24 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 2 0 16 19 1 1 19 20 1 0 20 21 1 0 20 25 2 0 22 23 2 0 22 24 1 0 M CHG 1 20 1 M END > ZINC04617747 > 14 $$$$ SciTegic07110717182D 24 27 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 5.0224 1.1737 0.0000 C 0 0 4.7975 2.6608 0.0000 C 0 0 5.9994 3.5909 0.0000 C 0 0 7.3854 3.0308 0.0000 C 0 0 7.6035 1.5268 0.0000 C 0 0 6.4085 0.6135 0.0000 C 0 0 6.2983 -0.8757 0.0000 N 0 0 4.8378 -1.2294 0.0000 C 0 0 4.3723 -2.3354 0.0000 O 0 0 5.8006 5.0785 0.0000 S 0 0 1 0 0 0 4.6914 5.5364 0.0000 O 0 0 6.7515 5.8105 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 5.6423 6.2681 0.0000 O 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 23 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 23 1 0 10 18 1 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 21 2 0 20 22 2 0 20 24 1 6 M END > ZINC03814440 > 15 $$$$ SciTegic07110717182D 24 27 0 0 0 0 999 V2000 -3.6365 5.9928 0.0000 C 0 0 -4.9331 5.2385 0.0000 C 0 0 -4.9282 3.7385 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -2.3301 3.7470 0.0000 C 0 0 -2.3350 5.2470 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -0.9971 -3.0138 0.0000 O 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 2 0 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 24 1 0 10 11 1 0 11 12 2 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 16 15 1 6 16 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 M END > ZINC03814462 > 16 $$$$ SciTegic07110717182D 28 31 0 0 0 0 999 V2000 -4.9282 3.7385 0.0000 C 0 0 -4.9331 5.2385 0.0000 C 0 0 -3.6365 5.9928 0.0000 C 0 0 -2.3350 5.2470 0.0000 C 0 0 -2.3301 3.7470 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -0.9971 -3.0138 0.0000 O 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 2 0 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 -3.6414 7.4936 0.0000 S 0 0 1 0 0 0 -4.6822 8.0908 0.0000 O 0 0 -2.6039 8.0966 0.0000 O 0 0 -3.6447 8.6936 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 25 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 24 1 0 10 11 1 0 11 12 2 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 16 15 1 6 16 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 2 0 25 28 1 6 M END > ZINC00603011 > 16 $$$$ SciTegic07110717182D 25 28 0 0 0 0 999 V2000 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 -0.9971 -3.0138 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6217 -1.4865 0.0000 C 0 0 -3.6319 -2.6865 0.0000 O 0 0 -4.9153 -0.7255 0.0000 C 0 0 -4.9001 0.7745 0.0000 C 0 0 -6.1914 1.5377 0.0000 C 0 0 -7.4980 0.8010 0.0000 C 0 0 -7.5133 -0.6990 0.0000 C 0 0 -6.2219 -1.4621 0.0000 C 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 17 2 0 9 10 1 0 10 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > ZINC00023841 > 17 $$$$ SciTegic07110717182D 25 27 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5987 1.5004 0.0000 C 0 0 2.7342 2.9815 0.0000 C 0 0 4.2010 3.2957 0.0000 C 0 0 4.9530 1.9978 0.0000 N 0 0 3.9511 0.8815 0.0000 N 0 0 4.8110 4.6641 0.0000 N 0 0 6.3036 4.8212 0.0000 C 0 0 7.1831 3.6060 0.0000 C 0 0 8.6752 3.7600 0.0000 C 0 0 9.2879 5.1292 0.0000 C 0 0 8.4085 6.3443 0.0000 C 0 0 6.9164 6.1904 0.0000 C 0 0 10.7808 5.2832 0.0000 S 0 0 1 0 0 0 11.4849 4.3115 0.0000 O 0 0 11.2706 6.3787 0.0000 O 0 0 11.9744 5.4070 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 3 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 5 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 21 2 0 19 22 1 1 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > ZINC03814450 > 18 $$$$ SciTegic07110717182D 25 27 0 0 0 0 999 V2000 -3.5796 -7.2269 0.0000 C 0 0 -3.5842 -6.0270 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 -0.9971 -3.0138 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6217 -1.4865 0.0000 C 0 0 -3.6319 -2.6865 0.0000 O 0 0 -4.9153 -0.7255 0.0000 C 0 0 -4.9001 0.7745 0.0000 C 0 0 -6.1914 1.5377 0.0000 C 0 0 -7.4980 0.8010 0.0000 C 0 0 -7.5133 -0.6990 0.0000 C 0 0 -6.2219 -1.4621 0.0000 C 0 0 -6.2342 -2.6621 0.0000 F 0 0 -8.5311 1.4115 0.0000 Br 0 0 -3.8548 1.3639 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 14 2 0 6 7 1 0 7 11 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 M END > ZINC03814465 > 19 $$$$ SciTegic07110717182D 26 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 C 0 0 2.6004 2.9949 0.0000 C 0 0 3.9020 3.7405 0.0000 C 0 0 3.9072 5.2405 0.0000 N 0 0 2.6108 5.9949 0.0000 C 0 0 1.3092 5.2494 0.0000 N 0 0 2.6129 7.4958 0.0000 N 0 0 1.3146 8.2488 0.0000 C 0 0 0.0155 7.4988 0.0000 C 0 0 -1.2835 8.2488 0.0000 C 0 0 -1.2835 9.7488 0.0000 C 0 0 0.0155 10.4988 0.0000 C 0 0 1.3146 9.7488 0.0000 C 0 0 -2.5833 10.4992 0.0000 S 0 0 1 0 0 0 -3.6229 9.8999 0.0000 O 0 0 -2.5829 11.6992 0.0000 O 0 0 -3.6222 11.0997 0.0000 N 0 0 -2.3383 1.3500 0.0000 F 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 26 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 14 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 21 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 2 0 22 24 2 0 22 25 1 6 M END > ZINC03814453 > 20 $$$$ SciTegic07110717182D 27 29 0 0 0 0 999 V2000 -3.8542 -1.3649 0.0000 C 0 0 -4.8994 -0.7753 0.0000 C 0 0 1 0 0 0 -5.9324 -1.3859 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 2 0 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.2559 0.8558 0.0000 O 0 0 -3.6217 1.4865 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1 0 0 0 3.3556 2.8737 0.0000 C 0 0 1.3808 3.5211 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -3.5944 -3.0231 0.0000 C 0 0 -4.8917 -3.7761 0.0000 C 0 0 -4.8881 -5.2761 0.0000 C 0 0 -3.5873 -6.0231 0.0000 C 0 0 -2.2901 -5.2700 0.0000 C 0 0 -3.5845 -7.2231 0.0000 Cl 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 6 4 7 1 0 5 6 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 20 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 6 17 19 1 0 20 21 1 0 21 26 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 M END > ZINC00582575 > 21 $$$$ SciTegic07110717182D 30 32 0 0 0 0 999 V2000 -3.8542 -1.3649 0.0000 C 0 0 -4.8994 -0.7753 0.0000 C 0 0 1 0 0 0 -5.9324 -1.3859 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 2 0 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.2559 0.8558 0.0000 O 0 0 -3.6217 1.4865 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1 0 0 0 3.3556 2.8737 0.0000 C 0 0 1.3808 3.5211 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -3.5944 -3.0231 0.0000 C 0 0 -4.8917 -3.7761 0.0000 C 0 0 -4.8881 -5.2761 0.0000 C 0 0 -3.5873 -6.0231 0.0000 C 0 0 -2.2901 -5.2700 0.0000 C 0 0 -3.5845 -7.2231 0.0000 Cl 0 0 -6.1876 -6.0270 0.0000 C 0 0 -7.2274 -5.4280 0.0000 O 0 0 -6.1869 -7.2270 0.0000 O 0 5 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 6 4 7 1 0 5 6 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 20 1 0 11 16 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 6 17 19 1 0 20 21 1 0 21 26 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 28 1 0 25 26 1 0 25 27 1 0 28 29 2 0 28 30 1 0 M CHG 1 30 -1 M END > ZINC03814437 > 21 $$$$ SciTegic07110717182D 27 31 0 0 0 0 999 V2000 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1 0 0 0 3.6393 -2.9446 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 2.3840 -5.0218 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6267 -2.9927 0.0000 C 0 0 2 0 0 0 -2.3301 -3.7470 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 -3.6365 -5.9928 0.0000 C 0 0 1 0 0 0 -4.9331 -5.2385 0.0000 C 0 0 -4.9282 -3.7385 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 2 0 0 0 -1.5306 6.4739 0.0000 C 0 0 -3.0306 6.4828 0.0000 C 0 0 -3.6404 -7.1928 0.0000 N 0 3 1 9 1 0 1 2 2 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 15 1 6 16 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 27 1 6 20 21 1 0 22 23 1 0 24 23 1 1 24 26 1 0 24 25 1 0 25 26 1 0 M CHG 1 27 1 M END > ZINC03814439 > 22 $$$$ SciTegic07110717182D 27 29 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.8990 -0.7455 0.0000 C 0 0 -3.8939 0.7546 0.0000 N 0 0 -5.1903 1.5090 0.0000 C 0 0 -6.4920 0.7635 0.0000 C 0 0 -6.4972 -0.7365 0.0000 C 0 0 -5.2007 -1.4909 0.0000 N 0 0 -7.7980 -1.4851 0.0000 O 0 0 -7.8010 -2.9859 0.0000 C 0 0 -9.1018 -3.7345 0.0000 C 0 0 2 0 0 0 -10.3984 -2.9800 0.0000 C 0 0 -11.7000 -3.7256 0.0000 C 0 0 -11.7051 -5.2256 0.0000 C 0 0 -10.4087 -5.9800 0.0000 C 0 0 -9.1071 -5.2345 0.0000 C 0 0 -7.7907 1.5158 0.0000 N 0 0 -8.8311 0.9179 0.0000 O 0 0 -5.1862 2.7090 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 27 1 0 14 15 2 0 14 25 1 0 15 16 1 0 15 17 1 0 17 18 1 0 19 18 1 1 19 24 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 M END > ZINC03814451 > 23 $$$$ SciTegic07110717182D 27 30 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.1182 4.3614 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 5.5137 8.6406 0.0000 S 0 0 1 0 0 0 6.6878 8.8884 0.0000 O 0 0 5.8863 9.7813 0.0000 O 0 0 4.5114 9.7576 0.0000 N 0 0 4.9767 11.1845 0.0000 C 0 0 6.3979 11.6228 0.0000 N 0 0 6.4026 13.1228 0.0000 C 0 0 4.9775 13.5908 0.0000 C 0 0 4.0920 12.3800 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 27 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 25 1 0 8 9 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 2 0 16 19 1 1 19 20 1 0 20 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 M END > ZINC03814447 > 24 $$$$ SciTegic07110717182D 27 30 0 0 0 0 999 V2000 -3.4951 13.4769 0.0000 C 0 0 -2.6240 12.6515 0.0000 N 0 0 -2.9724 11.1916 0.0000 S 0 0 2 0 0 0 -4.1226 10.8496 0.0000 O 0 0 -1.8221 11.5337 0.0000 O 0 0 -1.8830 10.1593 0.0000 C 0 0 -2.2313 8.6995 0.0000 C 0 0 -3.6698 8.2745 0.0000 C 0 0 -4.0210 6.8161 0.0000 C 0 0 -2.9337 5.7828 0.0000 C 0 0 -1.4951 6.2079 0.0000 C 0 0 -1.1440 7.6662 0.0000 C 0 0 -3.2821 4.3230 0.0000 N 0 0 -2.1927 3.2906 0.0000 N 0 0 -2.5402 1.8334 0.0000 C 0 0 -1.5683 0.7068 0.0000 C 0 0 -2.3414 -0.5743 0.0000 C 0 0 -1.6125 -1.8776 0.0000 C 0 0 0.0000 -1.8555 0.0000 C 0 0 0.6627 -0.5522 0.0000 C 0 0 0.0000 0.7068 0.0000 C 0 0 0.9498 1.8334 0.0000 S 0 0 2.2973 1.1928 0.0000 C 0 0 2.1205 -0.2651 0.0000 N 0 0 -3.8214 -0.2430 0.0000 N 0 0 -3.9539 1.2370 0.0000 C 0 0 -4.9825 1.8551 0.0000 O 0 0 1 2 1 0 3 2 1 6 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 2 0 15 26 1 0 15 16 1 0 16 21 2 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 19 20 2 0 20 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 2 0 M END > ZINC03814444 > 25 $$$$ SciTegic07110717182D 28 32 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -4.9669 -0.8711 0.0000 C 0 0 -5.9730 -1.9836 0.0000 N 0 0 -5.2259 -3.2843 0.0000 C 0 0 -3.7580 -2.9756 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 N 0 0 4.1277 -4.3539 0.0000 C 0 0 3.1246 -5.4641 0.0000 C 0 0 3.5860 -6.9121 0.0000 C 0 0 5.0600 -7.2110 0.0000 C 0 0 6.0617 -6.1012 0.0000 C 0 0 5.6138 -4.6654 0.0000 C 0 0 7.4228 -6.7157 0.0000 C 0 0 7.2784 -8.1817 0.0000 S 0 0 1 0 0 0 7.0184 -9.3532 0.0000 O 0 0 8.4117 -7.7873 0.0000 O 0 0 5.8103 -8.5022 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 28 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 1 0 7 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 26 1 0 13 14 1 0 14 15 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 25 1 0 18 19 2 0 19 20 1 0 19 21 1 0 22 21 1 6 22 23 2 0 22 24 2 0 22 25 1 0 26 27 2 0 26 28 1 0 M END > ZINC04617746 > 26 $$$$ SciTegic07110717182D 28 31 0 0 0 0 999 V2000 -1.2813 7.1982 0.0000 C 0 0 0.0127 5.2449 0.0000 C 0 0 0.0089 3.7449 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 1 0 0 0 -2.5891 3.7515 0.0000 C 0 0 1 0 0 0 -2.5853 5.2515 0.0000 C 0 0 -3.6299 3.1542 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 3.8926 1.4990 0.0000 C 0 0 3.8904 2.9990 0.0000 C 0 0 5.1883 3.7510 0.0000 C 0 0 6.4885 3.0029 0.0000 C 0 0 6.4908 1.5029 0.0000 C 0 0 5.1929 0.7510 0.0000 C 0 0 5.1947 -0.4490 0.0000 Cl 0 0 -1.2928 -2.6973 0.0000 O 0 0 -3.6486 1.3517 0.0000 O 0 0 -1.2844 5.9982 0.0000 N 0 3 1 28 1 0 2 3 1 0 2 28 1 0 3 4 1 0 4 5 1 0 4 8 1 6 5 6 1 0 5 7 1 6 6 28 1 0 8 13 2 0 8 9 1 0 9 10 2 0 9 27 1 0 10 11 1 0 11 12 2 0 11 26 1 0 12 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 M CHG 1 28 1 M END > ZINC04617745 > 27 $$$$ SciTegic07110717182D 30 33 0 0 0 0 999 V2000 4.1090 -6.6281 0.0000 C 0 0 3.5077 -5.5896 0.0000 O 0 0 4.2542 -4.2907 0.0000 C 0 0 5.7448 -4.1226 0.0000 C 0 0 6.0456 -2.6531 0.0000 C 0 0 4.7409 -1.9129 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9982 -3.0140 0.0000 N 0 0 0.3086 -3.7509 0.0000 C 0 0 0.3235 -5.2508 0.0000 C 0 0 -0.9680 -6.0137 0.0000 C 0 0 -2.2745 -5.2767 0.0000 C 0 0 1 0 0 0 -2.2894 -3.7767 0.0000 C 0 0 -3.5682 -6.0373 0.0000 C 0 0 -4.6126 -5.4462 0.0000 O 0 0 -3.5584 -7.2373 0.0000 N 0 0 -3.6217 -1.4865 0.0000 N 0 3 -4.6560 -0.8780 0.0000 O 0 0 -3.6319 -2.6865 0.0000 O 0 5 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 7 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 29 1 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 11 28 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 25 1 0 15 16 1 0 16 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 6 22 23 2 0 22 24 1 0 25 26 2 0 25 27 1 0 28 29 1 0 29 30 2 0 M CHG 2 25 1 27 -1 M END > ZINC04617748 > 28 $$$$ SciTegic07110717182D 30 33 0 0 0 0 999 V2000 -0.9561 7.2136 0.0000 C 0 0 -2.2745 5.2767 0.0000 C 0 0 -2.2894 3.7767 0.0000 C 0 0 -0.9982 3.0140 0.0000 C 0 0 1 0 0 0 0.3085 3.7509 0.0000 C 0 0 0.3235 5.2508 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 4.0518 2.6354 0.0000 C 0 0 4.7825 3.9454 0.0000 C 0 0 6.2823 3.9676 0.0000 C 0 0 7.0514 2.6798 0.0000 C 0 0 6.3207 1.3698 0.0000 C 0 0 7.0134 5.2783 0.0000 S 0 0 1 0 0 0 6.3987 6.3089 0.0000 O 0 0 8.2133 5.2957 0.0000 O 0 0 7.5985 6.3260 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 -0.9991 -2.7132 0.0000 O 0 0 -3.3560 1.3452 0.0000 O 0 0 -0.9680 6.0137 0.0000 N 0 3 1 30 1 0 2 3 1 0 2 30 1 0 3 4 1 0 4 5 1 0 4 7 1 1 5 6 1 0 6 30 1 0 7 12 2 0 7 8 1 0 8 9 2 0 8 29 1 0 9 10 1 0 10 11 2 0 10 28 1 0 11 26 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 26 1 0 15 16 1 0 16 21 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 2 0 22 24 2 0 22 25 1 6 26 27 2 0 M CHG 1 30 1 M END > ZINC03814433 > 29 $$$$ SciTegic07110717182D 30 34 0 0 0 0 999 V2000 -2.2702 -8.2708 0.0000 C 0 0 -3.5736 -7.5284 0.0000 C 0 0 -3.5824 -6.0284 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -0.9844 -6.0132 0.0000 C 0 0 -0.9756 -7.5132 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.9153 0.7255 0.0000 C 0 0 2 0 0 0 -4.9001 -0.7745 0.0000 C 0 0 -6.1914 -1.5377 0.0000 C 0 0 -7.4980 -0.8010 0.0000 C 0 0 1 0 0 0 -7.5133 0.6990 0.0000 C 0 0 -6.2219 1.4621 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 1 0 0 0 1.1949 3.7514 0.0000 C 0 0 1.9824 5.0281 0.0000 C 0 0 3.4400 4.6736 0.0000 C 0 0 3.5533 3.1779 0.0000 C 0 0 -8.5311 -1.4115 0.0000 N 0 3 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 14 2 0 9 10 1 0 10 24 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 2 0 13 14 1 0 13 15 1 0 16 15 1 6 16 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 30 1 6 20 21 1 0 22 23 1 0 25 22 1 1 23 24 2 0 25 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M CHG 1 30 1 M END > ZINC03591113 > 30 $$$$ SciTegic07110717182D 31 35 0 0 0 0 999 V2000 1.6551 -4.1134 0.0000 C 0 0 2.7704 -3.6704 0.0000 C 0 0 3.1463 -2.2361 0.0000 C 0 0 4.6290 -2.1096 0.0000 S 0 0 5.1914 -3.5001 0.0000 C 0 0 4.0427 -4.4648 0.0000 N 0 0 6.3559 -3.7900 0.0000 C 0 0 2.2688 -1.0186 0.0000 C 0 0 0.7408 -1.0186 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 N 0 0 2.7318 0.3704 0.0000 N 0 0 -1.2039 0.3704 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 C 0 0 -0.4288 -3.1215 0.0000 O 0 0 -3.6277 -2.7854 0.0000 N 0 0 -5.0987 -3.0827 0.0000 C 0 0 -5.8924 -2.1826 0.0000 O 0 0 -5.5777 -4.5050 0.0000 N 0 0 -7.0488 -4.8023 0.0000 N 0 0 -8.0391 -3.6755 0.0000 C 0 0 -9.5100 -3.9697 0.0000 C 0 0 -9.0005 -6.5173 0.0000 C 0 0 -7.5296 -6.2232 0.0000 C 0 0 -11.1674 -5.6259 0.0000 C 0 0 -9.9907 -5.3906 0.0000 N 0 3 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 12 1 0 8 9 2 0 9 19 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 29 1 0 25 26 1 0 26 27 1 0 27 31 1 0 28 29 1 0 28 31 1 0 30 31 1 0 M CHG 1 31 1 M END > ZINC03814478 > 31 $$$$ SciTegic07110717182D 31 35 0 0 0 0 999 V2000 -0.8223 14.5321 0.0000 C 0 0 -1.9076 15.5675 0.0000 C 0 0 -3.3470 15.1454 0.0000 C 0 0 -3.7011 13.6878 0.0000 N 0 0 -2.6159 12.6523 0.0000 C 0 0 -1.1765 13.0745 0.0000 C 0 0 -2.9672 11.1931 0.0000 N 0 0 -1.8800 10.1586 0.0000 S 0 0 2 0 0 0 -0.7290 10.4983 0.0000 O 0 0 -3.0309 9.8189 0.0000 O 0 0 -2.2313 8.6995 0.0000 C 0 0 -3.6698 8.2745 0.0000 C 0 0 -4.0210 6.8161 0.0000 C 0 0 -2.9337 5.7828 0.0000 C 0 0 -1.4951 6.2079 0.0000 C 0 0 -1.1440 7.6662 0.0000 C 0 0 -3.2821 4.3230 0.0000 N 0 0 -2.1927 3.2906 0.0000 C 0 0 -2.5402 1.8334 0.0000 C 0 0 -1.5683 0.7068 0.0000 C 0 0 -2.3414 -0.5743 0.0000 C 0 0 -1.6125 -1.8776 0.0000 C 0 0 0.0000 -1.8555 0.0000 C 0 0 0.6627 -0.5522 0.0000 C 0 0 0.0000 0.7068 0.0000 C 0 0 0.9498 1.8334 0.0000 S 0 0 2.2973 1.1928 0.0000 C 0 0 2.1205 -0.2651 0.0000 N 0 0 -3.8214 -0.2430 0.0000 N 0 0 -3.9539 1.2370 0.0000 C 0 0 -4.9825 1.8551 0.0000 O 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 7 1 1 8 9 2 0 8 10 2 0 8 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 30 1 0 19 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 21 29 1 0 22 23 1 0 23 24 2 0 24 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 29 30 1 0 30 31 2 0 M END > ZINC03831630 > 32 $$$$