SciTegic07110717452D 20 22 0 0 0 0 999 V2000 -7.5125 -3.7623 0.0000 C 0 0 -6.2133 -3.0109 0.0000 C 0 0 -6.2134 -1.5101 0.0000 C 0 0 -4.9142 -0.7587 0.0000 O 0 0 -4.9144 0.7421 0.0000 C 0 0 -6.2151 1.4892 0.0000 C 0 0 -6.2185 2.9892 0.0000 C 0 0 -4.9211 3.7421 0.0000 C 0 0 -3.6204 2.9950 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 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 -0.9991 -2.7132 0.0000 O 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 N 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 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 10 1 0 10 11 1 0 11 17 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 M END > ZINC04642455 > 1 $$$$ SciTegic07110717452D 21 22 0 0 0 0 999 V2000 1.6181 -7.5083 0.0000 C 0 0 1.6125 -6.0074 0.0000 C 0 0 0.3105 -5.2610 0.0000 C 0 0 0.3049 -3.7602 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 1 0 0 0 0.2917 -0.7475 0.0000 C 0 0 3 0 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 3 0 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2 0 0 0 -3.6187 -1.4919 0.0000 C 0 0 -4.6549 -0.8867 0.0000 O 0 0 -3.6267 -2.9927 0.0000 O 0 0 -4.9300 -3.7369 0.0000 C 0 0 -4.9380 -5.2378 0.0000 C 0 0 2.1783 2.6281 0.0000 C 0 0 3.6464 2.9395 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 13 1 0 6 7 1 0 7 11 1 0 7 8 1 4 8 9 2 0 9 10 1 0 11 10 1 4 10 19 1 0 11 21 1 0 12 13 1 0 12 21 1 0 13 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > ZINC01659942 > 2 $$$$ SciTegic07110717452D 22 25 0 0 0 0 999 V2000 6.3888 -2.7650 0.0000 C 0 0 5.6336 -1.4680 0.0000 C 0 0 1 0 0 0 6.3797 -0.1659 0.0000 C 0 0 4.1328 -1.4725 0.0000 C 0 0 3.3777 -0.1755 0.0000 C 0 0 1.8800 -0.1800 0.0000 C 0 0 0.9700 1.0600 0.0000 N 0 0 -0.4800 0.5900 0.0000 C 0 0 -0.4800 -0.9600 0.0000 C 0 0 0.9700 -1.4300 0.0000 N 0 0 -1.8100 -1.7200 0.0000 N 0 0 -2.1400 -3.2100 0.0000 C 0 0 2 0 0 0 -1.5100 -4.6300 0.0000 C 0 0 -2.6500 -5.6600 0.0000 C 0 0 -3.9800 -4.8800 0.0000 C 0 0 -3.6700 -3.3900 0.0000 C 0 0 2 0 0 0 -3.1600 -0.9600 0.0000 C 0 3 -3.1600 0.5900 0.0000 N 0 0 -1.8100 1.3600 0.0000 C 0 0 -1.8061 2.5600 0.0000 O 0 0 -4.4578 1.3426 0.0000 C 0 0 -4.3000 -1.9800 0.0000 N 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 10 2 0 6 7 1 0 7 8 1 0 8 19 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 17 1 0 11 12 1 0 12 16 1 0 12 13 1 6 13 14 1 0 14 15 1 0 16 15 1 6 16 22 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M CHG 1 17 1 M END > ZINC04199955 > 3 $$$$ SciTegic07110717452D 24 27 0 0 0 0 999 V2000 9.8131 3.8301 0.0000 C 0 0 8.5121 3.0819 0.0000 C 0 0 8.5085 1.5811 0.0000 C 0 0 7.2075 0.8329 0.0000 O 0 0 7.2039 -0.6679 0.0000 C 0 0 8.5028 -1.4182 0.0000 C 0 0 8.5024 -2.9182 0.0000 C 0 0 7.2032 -3.6679 0.0000 C 0 0 5.9043 -2.9176 0.0000 C 0 0 5.9046 -1.4175 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 N 0 0 3.3044 1.5915 0.0000 C 0 0 3.3068 2.7915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 21 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 24 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 1 0 22 23 1 0 23 24 2 0 M END > ZINC04199929 > 4 $$$$ SciTegic07110717452D 24 26 0 0 0 0 999 V2000 3.9181 10.4942 0.0000 C 0 0 2.6158 9.7483 0.0000 O 0 0 2.6096 8.2475 0.0000 C 0 0 3.9071 7.4948 0.0000 C 0 0 3.9040 5.9948 0.0000 C 0 0 2.6034 5.2475 0.0000 C 0 0 1.3059 6.0002 0.0000 C 0 0 1.3090 7.5002 0.0000 C 0 0 0.2710 8.1023 0.0000 Cl 0 0 2.6003 3.7467 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 -2.6973 0.0000 Cl 0 0 -3.9106 1.4992 0.0000 C 0 0 -4.9498 2.0994 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 21 2 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 3 0 M END > ZINC04199948 > 5 $$$$ SciTegic07110717452D 25 27 0 0 0 0 999 V2000 3.6516 -2.9334 0.0000 C 0 0 2.1825 -2.6263 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 3 0 0 0 0.2917 0.7475 0.0000 C 0 0 3 0 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 1 0 0 0 -2.3155 0.7475 0.0000 C 0 0 2 0 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6251 2.6919 0.0000 O 0 0 -0.9909 3.0137 0.0000 N 0 0 0.3143 3.7546 0.0000 C 0 0 0.3262 5.2554 0.0000 C 0 0 2 0 0 0 -0.9669 6.0157 0.0000 C 0 0 -0.9550 7.5156 0.0000 C 0 0 0.3500 8.2553 0.0000 C 0 0 3 0 0 0 1.6430 7.4950 0.0000 C 0 0 3 0 0 0 1.6311 5.9951 0.0000 C 0 0 2.6870 8.0868 0.0000 Cl 0 0 0.3650 9.7561 0.0000 O 0 0 1.6717 10.4943 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 -4.6549 0.8867 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 7 1 0 4 3 1 4 4 5 1 0 4 24 1 0 5 6 1 4 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 1 9 10 1 0 9 11 1 6 10 24 1 0 11 12 2 0 11 25 1 0 13 14 1 0 15 14 1 6 15 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 4 19 20 1 0 19 21 1 4 22 23 1 0 M CHG 1 25 -1 M END > ZINC04199947 > 6 $$$$ SciTegic07110717452D 25 29 0 0 0 0 999 V2000 3.3777 -0.1755 0.0000 C 0 0 1.8800 -0.1800 0.0000 C 0 0 0.9700 -1.4300 0.0000 N 0 0 -0.4800 -0.9600 0.0000 C 0 0 -0.4800 0.5900 0.0000 C 0 0 0.9700 1.0600 0.0000 N 0 0 1.4273 2.4864 0.0000 C 0 0 0.4195 3.5985 0.0000 C 0 0 0.8784 5.0266 0.0000 C 0 0 -0.1289 6.1381 0.0000 C 0 0 -1.5951 5.8215 0.0000 C 0 0 -2.0540 4.3934 0.0000 C 0 0 -1.0467 3.2819 0.0000 C 0 0 -1.8100 1.3600 0.0000 C 0 0 -1.8061 2.5600 0.0000 O 0 0 -3.1600 0.5900 0.0000 N 0 0 -3.1600 -0.9600 0.0000 C 0 3 -3.6700 -3.3900 0.0000 C 0 0 1 0 0 0 -3.9800 -4.8800 0.0000 C 0 0 -2.6500 -5.6600 0.0000 C 0 0 -1.5100 -4.6300 0.0000 C 0 0 -2.1400 -3.2100 0.0000 C 0 0 1 0 0 0 -1.8100 -1.7200 0.0000 N 0 0 -4.4578 1.3426 0.0000 C 0 0 -4.3000 -1.9800 0.0000 N 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 4 23 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 24 1 0 17 23 1 0 17 25 2 0 18 22 1 0 18 19 1 6 18 25 1 0 19 20 1 0 20 21 1 0 22 21 1 6 22 23 1 0 M CHG 1 17 1 M END > ZINC03802172 > 7 $$$$ SciTegic07110717452D 25 28 0 0 0 0 999 V2000 3.9050 5.9854 0.0000 C 0 0 3.9229 7.5050 0.0000 C 0 0 2.6180 8.2528 0.0000 C 0 0 1.3178 7.5147 0.0000 C 0 0 1.2909 6.0110 0.0000 C 0 0 2.6034 5.2475 0.0000 C 0 0 2.6003 3.7467 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 -2.6973 0.0000 Cl 0 0 -3.9122 1.4966 0.0000 N 0 3 -4.9506 0.8952 0.0000 O 0 0 -3.9141 2.6966 0.0000 O 0 5 0.2194 8.5265 0.0000 O 0 0 0.8497 9.8906 0.0000 C 0 0 2.3123 9.7145 0.0000 O 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 25 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 18 2 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 20 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 2 0 20 22 1 0 23 24 1 0 24 25 1 0 M CHG 2 20 1 22 -1 M END > ZINC04199949 > 8 $$$$ SciTegic07110717452D 26 29 0 0 0 0 999 V2000 -0.4601 4.1494 0.0000 C 0 0 -1.7244 3.3407 0.0000 C 0 0 -1.6573 1.8440 0.0000 N 0 0 -2.8242 0.9103 0.0000 C 0 0 3 0 0 0 -2.2923 -0.4991 0.0000 C 0 0 3 0 0 0 -0.7995 -0.4292 0.0000 C 0 0 -0.4100 1.0162 0.0000 N 0 0 -3.2426 -1.6628 0.0000 C 0 0 1 0 0 0 -4.7020 -1.4084 0.0000 C 0 0 1 0 0 0 -5.6636 -2.5763 0.0000 C 0 0 -7.1457 -2.3306 0.0000 C 0 0 3 0 0 0 -7.6775 -0.9211 0.0000 C 0 0 -6.7273 0.2425 0.0000 C 0 0 -5.2338 0.0010 0.0000 C 0 0 2 0 0 0 -8.0969 -3.4915 0.0000 C 0 0 -8.8574 -4.4197 0.0000 N 0 0 -3.2336 -3.1635 0.0000 N 0 0 -1.9300 -3.9071 0.0000 C 0 0 1 0 0 0 -0.6345 -3.1495 0.0000 C 0 0 -1.9211 -5.4079 0.0000 C 0 0 2 0 0 0 -0.4721 -5.1085 0.0000 C 0 0 0.4977 -6.2529 0.0000 C 0 0 -0.0084 -7.6649 0.0000 C 0 0 -1.4843 -7.9326 0.0000 C 0 0 -2.4541 -6.7883 0.0000 C 0 0 -4.3063 1.1561 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 7 1 0 4 3 1 4 4 5 1 0 4 26 1 0 5 6 1 4 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 6 9 14 1 0 9 10 1 1 10 11 1 0 11 12 1 0 11 15 1 4 12 13 1 0 14 13 1 6 14 26 1 0 15 16 3 0 17 18 1 0 18 19 1 1 18 20 1 0 20 25 1 6 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > ZINC03824369 > 9 $$$$ SciTegic07110717452D 26 30 0 0 0 0 999 V2000 2.5524 -4.4208 0.0000 C 0 0 1.8032 -3.1233 0.0000 N 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.3114 -2.9665 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.7248 -1.2135 0.0000 C 0 0 -3.6065 0.0000 0.0000 C 0 0 2 0 0 0 -3.7806 -1.5300 0.0000 C 0 0 -5.2391 -1.8802 0.0000 C 0 0 -6.0229 -0.6012 0.0000 C 0 0 -5.0487 0.5394 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 3 0.0000 1.5000 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 3.8970 -1.9612 0.0000 C 0 0 4.8216 -0.7789 0.0000 C 0 0 6.3069 -0.9883 0.0000 C 0 0 7.2309 0.1933 0.0000 C 0 0 6.6696 1.5843 0.0000 C 0 0 5.1843 1.7937 0.0000 C 0 0 4.2603 0.6121 0.0000 C 0 0 -2.7248 1.2135 0.0000 N 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 16 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 1 0 8 9 1 0 9 13 1 0 9 10 1 0 9 26 1 1 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 26 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M CHG 1 14 1 M END > ZINC04199953 > 10 $$$$ SciTegic07110717452D 26 28 0 0 0 0 999 V2000 -2.2801 -5.2734 0.0000 C 0 0 -2.2889 -3.7726 0.0000 C 0 0 1 0 0 0 -3.5932 -3.0303 0.0000 C 0 0 -0.9940 -3.0137 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -3.6202 1.4892 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5110 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.2991 -2.5581 0.0000 O 0 0 5.1534 -3.7921 0.0000 C 0 0 1 0 0 0 4.5128 -5.1493 0.0000 C 0 0 6.6491 -3.6687 0.0000 C 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 11 1 0 5 6 1 0 6 16 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 M END > ZINC04199923 > 11 $$$$ SciTegic07110717452D 27 32 0 0 0 0 999 V2000 7.5512 3.9973 0.0000 C 0 0 6.3672 3.0792 0.0000 N 0 0 4.8885 3.5141 0.0000 C 0 0 4.0708 2.2442 0.0000 C 0 0 2 0 0 0 2.5921 1.9832 0.0000 C 0 0 2.0354 0.6089 0.0000 C 0 0 0.6437 0.0870 0.0000 C 0 0 -0.6611 0.8176 0.0000 C 0 0 -1.9484 0.0348 0.0000 C 0 0 -1.8788 -1.4265 0.0000 C 0 0 -0.5741 -2.1572 0.0000 C 0 0 0.6959 -1.3917 0.0000 C 0 0 2.1572 -1.8093 0.0000 N 0 0 2.9748 -0.5567 0.0000 C 0 0 4.4536 -0.3479 0.0000 C 0 0 1 0 0 0 5.0451 1.0438 0.0000 N 0 0 6.4368 1.5831 0.0000 C 0 0 7.4423 0.9282 0.0000 O 0 0 3.4276 -1.4146 0.0000 C 0 0 1.9773 -1.0471 0.0000 C 0 0 0.9131 -2.1321 0.0000 C 0 0 1.3382 -3.5747 0.0000 C 0 0 2.7877 -3.9412 0.0000 C 0 0 3.8473 -2.8739 0.0000 C 0 0 2.8810 -5.4316 0.0000 O 0 0 1.5176 -5.9896 0.0000 C 0 0 0.5478 -4.8417 0.0000 O 0 0 1 2 1 0 2 17 1 0 2 3 1 0 4 3 1 1 4 16 1 0 4 5 1 0 5 6 1 0 6 14 2 0 6 7 1 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 1 16 17 1 0 17 18 2 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 27 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 M END > ZINC03973126 > 12 $$$$ SciTegic07110717452D 27 29 0 0 0 0 999 V2000 1.3288 5.9859 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 C 0 0 1.3109 2.9827 0.0000 C 0 0 1.3019 1.4818 0.0000 C 0 0 2.6076 0.7176 0.0000 C 0 0 2.5898 -0.7795 0.0000 C 0 0 1.2663 -1.5125 0.0000 C 0 0 -0.0211 -0.7485 0.0000 C 0 0 -0.0033 0.7487 0.0000 C 0 0 -1.2908 1.5127 0.0000 O 0 0 -2.5960 0.7795 0.0000 C 0 0 -2.6138 -0.7177 0.0000 C 0 0 -1.3264 -1.4817 0.0000 C 0 0 -1.3406 -2.6816 0.0000 O 0 0 -3.9209 -1.4553 0.0000 O 0 0 -3.8867 1.5452 0.0000 C 0 0 -3.8667 3.0451 0.0000 C 0 0 -5.1556 3.8124 0.0000 C 0 0 -6.4646 3.0799 0.0000 C 0 0 -6.4847 1.5800 0.0000 C 0 0 -5.1958 0.8127 0.0000 C 0 0 -7.7557 3.8450 0.0000 O 0 0 1.2427 -3.0132 0.0000 O 0 0 2.5300 -3.7848 0.0000 C 0 0 3.9174 1.4500 0.0000 O 0 0 -1.2720 5.9975 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 1 0 5 10 2 0 5 6 1 0 6 7 2 0 6 26 1 0 7 8 1 0 8 9 2 0 8 24 1 0 9 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 M END > ZINC04199939 > 13 $$$$ SciTegic07110717452D 28 32 0 0 0 0 999 V2000 11.5169 3.7834 0.0000 C 0 0 10.1271 4.3501 0.0000 C 0 0 8.9409 3.4306 0.0000 C 0 0 7.5512 3.9973 0.0000 C 0 0 6.3672 3.0792 0.0000 N 0 0 4.8885 3.5141 0.0000 C 0 0 4.4698 4.6387 0.0000 O 0 0 4.0708 2.2442 0.0000 C 0 0 2 0 0 0 2.5921 1.9832 0.0000 C 0 0 2.0354 0.6089 0.0000 C 0 0 0.6437 0.0870 0.0000 C 0 0 -0.6611 0.8176 0.0000 C 0 0 -1.9484 0.0348 0.0000 C 0 0 -1.8788 -1.4265 0.0000 C 0 0 -0.5741 -2.1572 0.0000 C 0 0 0.6959 -1.3917 0.0000 C 0 0 2.1572 -1.8093 0.0000 N 0 0 2.9748 -0.5567 0.0000 C 0 0 4.4536 -0.3479 0.0000 C 0 0 1 0 0 0 5.0451 1.0438 0.0000 N 0 0 6.4368 1.5831 0.0000 C 0 0 7.4423 0.9282 0.0000 O 0 0 3.4276 -1.4146 0.0000 C 0 0 1.9714 -1.0546 0.0000 C 0 0 0.9316 -2.1357 0.0000 C 0 0 1.3479 -3.5767 0.0000 C 0 0 2.8041 -3.9367 0.0000 N 0 0 3.8439 -2.8557 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 21 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 20 1 0 8 9 1 1 9 10 1 0 10 18 2 0 10 11 1 0 11 16 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 1 20 21 1 0 21 22 2 0 23 28 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > ZINC03998803 > 14 $$$$ SciTegic07110717452D 28 31 0 0 0 0 999 V2000 3.9181 10.4942 0.0000 C 0 0 2.6158 9.7483 0.0000 O 0 0 2.6096 8.2475 0.0000 C 0 0 3.9071 7.4948 0.0000 C 0 0 3.9040 5.9948 0.0000 C 0 0 2.6034 5.2475 0.0000 C 0 0 1.3059 6.0002 0.0000 C 0 0 1.3090 7.5002 0.0000 C 0 0 0.2710 8.1023 0.0000 Cl 0 0 2.6003 3.7467 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 -2.9980 0.0000 N 0 0 0.0815 -3.8559 0.0000 C 0 0 0.5427 -5.2832 0.0000 C 0 0 2.0427 -5.2857 0.0000 N 0 0 2.5085 -3.8599 0.0000 C 0 0 -3.9106 1.4992 0.0000 C 0 0 -4.9498 2.0994 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 21 2 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 3 0 M END > ZINC04199950 > 15 $$$$ SciTegic07110717452D 29 32 0 0 0 0 999 V2000 -0.3992 -3.1279 0.0000 C 0 0 0.8956 -2.3691 0.0000 C 0 0 0.8869 -0.8686 0.0000 N 0 0 2.1813 -0.1028 0.0000 C 0 0 2.1813 1.3922 0.0000 C 0 0 0.8869 2.1579 0.0000 C 0 0 0.8905 3.3579 0.0000 O 0 0 -0.4258 1.3922 0.0000 N 0 0 -0.4258 -0.1028 0.0000 C 0 0 -1.4664 -0.7005 0.0000 O 0 0 -1.7305 2.1339 0.0000 C 0 0 -1.7417 3.6347 0.0000 C 0 0 3.6034 1.8480 0.0000 N 0 0 4.4786 0.6629 0.0000 C 0 0 3.6034 -0.5586 0.0000 N 0 0 5.8818 1.1883 0.0000 N 0 0 7.0410 0.2351 0.0000 C 0 0 2 0 0 0 5.8938 -0.6993 0.0000 C 0 0 6.1687 -2.1739 0.0000 C 0 0 7.5832 -2.6731 0.0000 C 0 0 8.7228 -1.6977 0.0000 C 0 0 8.4479 -0.2231 0.0000 C 0 0 4.5272 3.0280 0.0000 C 0 0 3.9673 4.4205 0.0000 C 0 0 5.2407 5.2132 0.0000 C 0 0 5.1908 6.7124 0.0000 C 0 0 3.8676 7.4188 0.0000 C 0 0 2.5942 6.6261 0.0000 C 0 0 2.6440 5.1269 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 9 1 0 3 4 1 0 4 15 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 13 14 1 0 13 23 1 0 14 15 2 0 14 16 1 0 17 16 1 1 17 22 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 1 0 24 29 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > ZINC04199925 > 16 $$$$ SciTegic07110717452D 29 34 0 0 0 0 999 V2000 7.6535 2.6209 0.0000 C 0 0 6.3600 1.8600 0.0000 N 0 0 6.3600 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 5.0377 -1.5599 0.0000 O 0 0 3.8000 0.4000 0.0000 N 0 0 3.8000 1.8600 0.0000 C 0 0 1 0 0 0 5.0500 2.5700 0.0000 C 0 0 5.0381 3.7699 0.0000 O 0 0 2.5200 2.6000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -1.2800 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 1.2600 0.4000 0.0000 C 0 0 2.5200 -0.3300 0.0000 C 0 0 2 0 0 0 3.8169 -1.0441 0.0000 C 0 0 5.0927 -0.2626 0.0000 C 0 0 6.4310 -0.9826 0.0000 C 0 0 6.4534 -2.4864 0.0000 C 0 0 5.1782 -3.2667 0.0000 C 0 0 3.8494 -2.5622 0.0000 C 0 0 5.5316 -4.7176 0.0000 O 0 0 6.9992 -4.8456 0.0000 C 0 0 7.5844 -3.4616 0.0000 O 0 0 1 2 1 0 2 8 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 20 1 0 6 7 1 0 7 8 1 0 7 10 1 6 8 9 2 0 10 11 1 0 11 19 2 0 11 12 1 0 12 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 21 26 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 29 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 M END > ZINC00538404 > 17 $$$$ SciTegic07110717452D 30 33 0 0 0 0 999 V2000 3.9181 10.4942 0.0000 C 0 0 2.6158 9.7483 0.0000 O 0 0 2.6096 8.2475 0.0000 C 0 0 3.9071 7.4948 0.0000 C 0 0 3.9040 5.9948 0.0000 C 0 0 2.6034 5.2475 0.0000 C 0 0 1.3059 6.0002 0.0000 C 0 0 1.3090 7.5002 0.0000 C 0 0 0.2710 8.1023 0.0000 Cl 0 0 3.1138 3.8362 0.0000 C 0 0 2.1475 2.6878 0.0000 N 0 0 2.6579 1.2764 0.0000 C 0 0 1.6957 0.1295 0.0000 C 0 0 0.2214 0.3896 0.0000 C 0 0 -0.7579 -0.7635 0.0000 C 0 0 -0.2458 -2.1705 0.0000 C 0 0 1.2456 -2.4243 0.0000 C 0 0 2.2078 -1.2775 0.0000 C 0 0 3.6821 -1.5375 0.0000 C 0 0 4.6443 -0.3906 0.0000 N 0 0 4.1322 1.0163 0.0000 N 0 0 4.1954 -2.9478 0.0000 N 0 0 3.2294 -4.0954 0.0000 C 0 0 3.7401 -5.5057 0.0000 C 0 0 5.2168 -5.7687 0.0000 C 0 0 1 0 0 0 6.1829 -4.6212 0.0000 C 0 0 5.6722 -3.2108 0.0000 C 0 0 4.2358 -6.8773 0.0000 O 0 0 -2.2358 -0.5026 0.0000 C 0 0 -3.4175 -0.2941 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 21 2 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 29 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 27 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 28 1 1 26 27 1 0 29 30 3 0 M END > ZINC01487393 > 18 $$$$ SciTegic07110717452D 30 33 0 0 0 0 999 V2000 5.9004 -2.9220 0.0000 C 0 0 5.9025 -1.4212 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.9025 1.5913 0.0000 O 0 0 5.9004 3.0921 0.0000 C 0 0 0.7229 3.0922 0.0000 C 0 0 -0.5774 3.8402 0.0000 C 0 0 -0.5796 5.3402 0.0000 C 0 0 0.7183 6.0921 0.0000 C 0 0 2.0184 5.3440 0.0000 C 0 0 2.0207 3.8440 0.0000 C 0 0 3.3186 6.0937 0.0000 O 0 0 4.6184 5.3434 0.0000 C 0 0 0.7191 7.5929 0.0000 O 0 0 2.0188 8.3434 0.0000 C 0 0 -1.8790 6.0913 0.0000 O 0 0 -1.8791 7.5922 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 O 0 0 -2.0045 -1.1298 0.0000 C 0 0 -2.3778 -2.2703 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 12 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 7 29 1 0 7 8 1 0 8 9 2 0 8 27 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 15 20 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 25 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 21 1 0 21 22 1 0 23 24 1 0 25 26 1 0 27 28 1 0 28 29 1 0 29 30 2 0 M END > ZINC04199932 > 19 $$$$ SciTegic07110717452D 30 33 0 0 0 0 999 V2000 -2.2889 -3.7726 0.0000 C 0 0 -0.9940 -3.0137 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -3.6202 1.4892 0.0000 C 0 0 -3.6313 2.9900 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 4.0872 0.0320 0.0000 N 0 0 4.8506 -1.2602 0.0000 C 0 0 2 0 0 0 3.3917 -1.3762 0.0000 C 0 0 3.0942 -2.8464 0.0000 C 0 0 4.4005 -3.5836 0.0000 C 0 0 5.5053 -2.5691 0.0000 C 0 0 2.6375 2.3833 0.0000 C 0 0 2.0777 3.7758 0.0000 C 0 0 3.0031 4.9563 0.0000 C 0 0 2.4435 6.3480 0.0000 C 0 0 0.9585 6.5592 0.0000 C 0 0 0.0330 5.3787 0.0000 C 0 0 0.5926 3.9870 0.0000 C 0 0 -1.1550 5.5477 0.0000 F 0 0 0.3957 7.9505 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 9 1 0 3 4 1 0 4 15 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 13 14 1 0 13 22 1 0 14 15 2 0 14 16 1 0 17 16 1 1 17 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 23 28 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 30 1 0 27 28 1 0 27 29 1 0 M END > ZINC04199927 > 20 $$$$ SciTegic07110717452D 31 35 0 0 0 0 999 V2000 3.9050 5.9854 0.0000 C 0 0 3.9229 7.5050 0.0000 C 0 0 2.6180 8.2528 0.0000 C 0 0 1.3178 7.5147 0.0000 C 0 0 1.2909 6.0110 0.0000 C 0 0 2.6034 5.2475 0.0000 C 0 0 2.6003 3.7467 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 3.8926 -1.4990 0.0000 N 0 0 3.8904 -2.9990 0.0000 C 0 0 5.1883 -3.7510 0.0000 C 0 0 6.4885 -3.0029 0.0000 C 0 0 2 0 0 0 6.4908 -1.5029 0.0000 C 0 0 5.1929 -0.7510 0.0000 C 0 0 6.9583 -4.4069 0.0000 C 0 0 6.1859 -5.3253 0.0000 O 0 0 -3.6486 1.3517 0.0000 Cl 0 0 0.2194 8.5265 0.0000 O 0 0 0.8497 9.8906 0.0000 C 0 0 2.3123 9.7145 0.0000 O 0 0 8.1398 -4.6169 0.0000 O 0 5 1 6 2 0 1 2 1 0 2 3 2 0 3 30 1 0 3 4 1 0 4 5 2 0 4 28 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 18 2 0 9 10 1 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 27 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 24 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 6 23 24 1 0 25 26 2 0 25 31 1 0 28 29 1 0 29 30 1 0 M CHG 1 31 -1 M END > ZINC03792330 > 21 $$$$ SciTegic07110717452D 32 36 0 0 0 0 999 V2000 -0.3992 -3.1279 0.0000 C 0 0 0.8956 -2.3691 0.0000 C 0 0 0.8869 -0.8686 0.0000 N 0 0 2.1813 -0.1028 0.0000 C 0 0 2.1813 1.3922 0.0000 C 0 0 0.8869 2.1579 0.0000 C 0 0 0.8905 3.3579 0.0000 O 0 0 -0.4258 1.3922 0.0000 N 0 0 -0.4258 -0.1028 0.0000 C 0 0 -1.4664 -0.7005 0.0000 O 0 0 -1.7305 2.1339 0.0000 C 0 0 -1.7417 3.6347 0.0000 C 0 0 3.6034 1.8480 0.0000 N 0 0 4.4786 0.6629 0.0000 C 0 0 3.6034 -0.5586 0.0000 N 0 0 5.8818 1.1883 0.0000 N 0 0 7.0410 0.2351 0.0000 C 0 0 2 0 0 0 5.8938 -0.6993 0.0000 C 0 0 6.1687 -2.1739 0.0000 C 0 0 7.5832 -2.6731 0.0000 C 0 0 8.7228 -1.6977 0.0000 C 0 0 8.4479 -0.2231 0.0000 C 0 0 4.5272 3.0280 0.0000 C 0 0 3.9673 4.4205 0.0000 C 0 0 5.2420 5.2038 0.0000 C 0 0 5.2063 6.7231 0.0000 C 0 0 3.8758 7.4243 0.0000 C 0 0 2.6025 6.6409 0.0000 C 0 0 2.6286 5.1371 0.0000 C 0 0 1.4691 7.6133 0.0000 O 0 0 2.0198 8.9796 0.0000 C 0 0 3.5188 8.8744 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 9 1 0 3 4 1 0 4 15 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 13 14 1 0 13 23 1 0 14 15 2 0 14 16 1 0 17 16 1 1 17 22 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 1 0 24 29 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 32 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 M END > ZINC04199926 > 22 $$$$