ZINC00599420 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.8854 4.6554 1.2344 C 0 0 0 0 0 0 7.4096 4.0358 0.0495 O 0 0 0 0 0 0 6.1795 3.4124 0.0816 C 0 0 0 0 0 0 5.3839 3.3086 1.2489 C 0 0 0 0 0 0 4.1384 2.6577 1.2088 C 0 0 0 0 0 0 3.6553 2.1048 0.0065 C 0 0 0 0 0 0 4.4523 2.2017 -1.1533 C 0 0 0 0 0 0 5.7116 2.8504 -1.1281 C 0 0 0 0 0 0 6.5270 2.9732 -2.2342 O 0 0 0 0 0 0 6.1103 2.3751 -3.4523 C 0 0 0 0 0 0 2.3501 1.4044 -0.0313 C 0 0 0 0 0 0 1.1143 2.1244 -0.0952 C 0 0 0 0 0 0 -0.1074 1.3951 -0.1423 C 0 0 0 0 0 0 -1.3486 2.0765 -0.1859 C 0 0 0 0 0 0 -1.4205 3.4843 -0.1630 C 0 0 0 0 0 0 -0.2164 4.2056 -0.1264 C 0 0 0 0 0 0 1.0340 3.5532 -0.1290 C 0 0 0 0 0 0 2.1376 4.3719 -0.1506 O 0 0 0 0 0 0 2.4760 4.8411 -1.4512 C 0 0 0 0 0 0 -0.2372 5.5690 -0.0730 O 0 0 0 0 0 0 -2.5995 4.2019 -0.1735 O 0 0 0 0 0 0 -3.8258 3.4880 -0.1980 C 0 0 0 0 0 0 -0.1096 -0.0195 -0.1469 C 0 0 0 0 0 0 1.1045 -0.7454 -0.0530 C 0 0 0 0 0 0 2.3364 -0.0257 -0.0139 C 0 0 0 0 0 0 3.6340 -0.7724 -0.0201 C 0 0 0 0 0 0 3.9788 -1.5228 -0.9340 O 0 0 0 0 0 0 4.3494 -0.5619 1.0950 O 0 0 0 0 0 0 5.6234 -1.1655 1.2225 C 0 0 0 0 0 0 1.0391 -2.2468 0.0142 C 0 0 0 0 0 0 0.2743 -2.9178 -0.6832 O 0 0 0 0 0 0 1.8133 -2.7760 0.9792 O 0 0 0 0 0 0 1.8338 -4.1808 1.1607 C 0 0 0 0 0 0 -1.3136 -0.6760 -0.2344 O 0 0 0 0 0 0 7.2072 5.4390 1.5750 H 0 0 0 0 0 0 8.0308 3.9278 2.0338 H 0 0 0 0 0 0 8.8505 5.1202 1.0331 H 0 0 0 0 0 0 5.7057 3.7214 2.1918 H 0 0 0 0 0 0 3.5415 2.5871 2.1065 H 0 0 0 0 0 0 4.0672 1.7637 -2.0607 H 0 0 0 0 0 0 5.9816 1.2971 -3.3444 H 0 0 0 0 0 0 5.1819 2.8172 -3.8161 H 0 0 0 0 0 0 6.8734 2.5407 -4.2126 H 0 0 0 0 0 0 -2.2591 1.5006 -0.2193 H 0 0 0 0 0 0 1.7901 5.6168 -1.7919 H 0 0 0 0 0 0 3.4793 5.2671 -1.4329 H 0 0 0 0 0 0 2.4712 4.0341 -2.1856 H 0 0 0 0 0 0 0.6412 5.8810 0.0848 H 0 0 0 0 0 0 -4.6535 4.1970 -0.1965 H 0 0 0 0 0 0 -3.9150 2.8796 -1.0990 H 0 0 0 0 0 0 -3.9350 2.8523 0.6817 H 0 0 0 0 0 0 5.5451 -2.2526 1.1806 H 0 0 0 0 0 0 6.2903 -0.8322 0.4261 H 0 0 0 0 0 0 6.0702 -0.8910 2.1778 H 0 0 0 0 0 0 2.5159 -4.4408 1.9699 H 0 0 0 0 0 0 0.8417 -4.5548 1.4168 H 0 0 0 0 0 0 2.1728 -4.6838 0.2540 H 0 0 0 0 0 0 -1.2192 -1.5892 -0.4829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00599420 > 26.066 > 0.000133117 > 1 $$$$ ZINC00774442 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.6981 2.7347 -0.1763 C 0 0 0 0 0 0 1.4461 1.2228 -0.2573 C 0 0 0 0 0 0 2.6254 0.4446 0.3522 C 0 0 0 0 0 0 0.1033 0.8583 0.4031 C 0 0 0 0 0 0 -0.1988 -0.5551 0.2367 N 0 0 0 0 0 0 -1.3138 -1.1361 0.6919 C 0 0 0 0 0 0 -2.1670 -0.5435 1.3445 O 0 0 0 0 0 0 -1.4516 -2.5865 0.3758 C 0 0 0 0 0 0 -1.7788 -3.6429 1.2741 C 0 0 0 0 0 0 -1.8546 -4.7832 0.5916 N 0 0 0 0 0 0 -1.6081 -4.4814 -0.7563 O 0 0 0 0 0 0 -1.3920 -3.1479 -0.8650 C 0 0 0 0 0 0 -1.2015 -2.5990 -2.2003 C 0 0 0 0 0 0 -2.3108 -2.0367 -2.8621 C 0 0 0 0 0 0 -2.1951 -1.5158 -4.1734 C 0 0 0 0 0 0 -0.9465 -1.5670 -4.8323 C 0 0 0 0 0 0 0.1699 -2.1213 -4.1621 C 0 0 0 0 0 0 0.0554 -2.6220 -2.8488 C 0 0 0 0 0 0 1.2572 -3.1332 -2.1726 N 0 3 0 0 0 0 2.0127 -3.8493 -2.8185 O 0 0 0 0 0 0 1.4715 -2.7546 -1.0250 O 0 5 0 0 0 0 -0.8903 -1.0530 -6.1108 O 0 0 0 0 0 0 0.3283 -1.1536 -6.8325 C 0 0 0 0 0 0 -3.2467 -0.9542 -4.8663 O 0 0 0 0 0 0 -4.5133 -0.8697 -4.2297 C 0 0 0 0 0 0 -2.0038 -3.6536 2.7290 C 0 0 0 0 0 0 -1.2928 -2.7873 3.5879 C 0 0 0 0 0 0 -1.5194 -2.8024 4.9786 C 0 0 0 0 0 0 -2.4655 -3.6935 5.5414 C 0 0 0 0 0 0 -3.1693 -4.5614 4.6847 C 0 0 0 0 0 0 -2.9428 -4.5435 3.2948 C 0 0 0 0 0 0 -2.7508 -3.7766 6.8863 O 0 0 0 0 0 0 -2.0730 -2.8961 7.7701 C 0 0 0 0 0 0 1.7726 3.0713 0.8584 H 0 0 0 0 0 0 2.6247 3.0089 -0.6818 H 0 0 0 0 0 0 0.8911 3.2954 -0.6495 H 0 0 0 0 0 0 1.3845 0.9621 -1.3154 H 0 0 0 0 0 0 2.7265 0.6513 1.4183 H 0 0 0 0 0 0 2.5110 -0.6327 0.2366 H 0 0 0 0 0 0 3.5659 0.7186 -0.1268 H 0 0 0 0 0 0 -0.7057 1.4447 -0.0374 H 0 0 0 0 0 0 0.1218 1.1008 1.4676 H 0 0 0 0 0 0 0.5072 -1.1372 -0.1933 H 0 0 0 0 0 0 -3.2541 -2.0260 -2.3369 H 0 0 0 0 0 0 1.1413 -2.1617 -4.6307 H 0 0 0 0 0 0 0.1882 -0.7400 -7.8312 H 0 0 0 0 0 0 1.1252 -0.5859 -6.3507 H 0 0 0 0 0 0 0.6404 -2.1925 -6.9478 H 0 0 0 0 0 0 -4.9051 -1.8585 -3.9875 H 0 0 0 0 0 0 -4.4654 -0.2658 -3.3225 H 0 0 0 0 0 0 -5.2228 -0.3919 -4.9051 H 0 0 0 0 0 0 -0.5621 -2.1031 3.1852 H 0 0 0 0 0 0 -0.9528 -2.1186 5.5913 H 0 0 0 0 0 0 -3.8924 -5.2480 5.1002 H 0 0 0 0 0 0 -3.4956 -5.2181 2.6570 H 0 0 0 0 0 0 -2.2828 -1.8524 7.5319 H 0 0 0 0 0 0 -2.4147 -3.0762 8.7893 H 0 0 0 0 0 0 -0.9952 -3.0629 7.7498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00774442 > -2.97394 > 0.000128265 > 1 $$$$ ZINC02219626 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8169 5.7921 -1.2495 C 0 0 0 0 0 0 1.6934 4.7576 -1.3556 C 0 0 0 0 0 0 1.1497 4.5259 -0.0676 O 0 0 0 0 0 0 0.1185 3.6680 0.0647 C 0 0 0 0 0 0 -0.4027 3.0494 -0.8629 O 0 0 0 0 0 0 -0.3497 3.5550 1.4475 C 0 0 0 0 0 0 -1.3606 2.8184 2.0174 C 0 0 0 0 0 0 -1.3992 3.1581 3.4149 C 0 0 0 0 0 0 -2.1868 2.7636 4.5168 C 0 0 0 0 0 0 -1.9955 3.3170 5.8077 C 0 0 0 0 0 0 -0.9791 4.2785 6.0164 C 0 0 0 0 0 0 -0.1654 4.6779 4.9291 C 0 0 0 0 0 0 -0.3812 4.1227 3.6579 C 0 0 0 0 0 0 0.2354 4.3257 2.4402 N 0 0 0 0 0 0 0.9963 4.9563 2.2329 H 0 0 0 0 0 0 -0.8428 4.7792 7.2937 O 0 0 0 0 0 0 0.1880 5.7197 7.5497 C 0 0 0 0 0 0 -2.7589 2.9668 6.9013 O 0 0 0 0 0 0 -3.8112 2.0298 6.7218 C 0 0 0 0 0 0 -2.2626 1.9280 1.4084 N 0 0 0 0 0 0 -3.9558 2.1786 1.2620 S 0 0 0 0 0 0 -4.5513 1.7280 2.5278 O 0 0 0 0 0 0 -4.3140 1.5691 -0.0255 O 0 0 0 0 0 0 -4.0582 3.9574 1.1261 C 0 0 0 0 0 0 -4.4781 4.7287 2.2223 C 0 0 0 0 0 0 -4.4640 6.1325 2.1241 C 0 0 0 0 0 0 -4.0187 6.7667 0.9348 C 0 0 0 0 0 0 -3.5936 5.9796 -0.1636 C 0 0 0 0 0 0 -3.6247 4.5680 -0.0620 C 0 0 0 0 0 0 -3.1506 6.6486 -1.2860 O 0 0 0 0 0 0 -2.7309 5.8842 -2.4072 C 0 0 0 0 0 0 -3.9618 8.1357 0.7791 O 0 0 0 0 0 0 -4.4167 8.9586 1.8428 C 0 0 0 0 0 0 2.4445 6.7375 -0.8543 H 0 0 0 0 0 0 3.6138 5.4417 -0.5932 H 0 0 0 0 0 0 3.2541 5.9897 -2.2284 H 0 0 0 0 0 0 2.0775 3.8237 -1.7690 H 0 0 0 0 0 0 0.9136 5.1184 -2.0283 H 0 0 0 0 0 0 -2.9415 2.0173 4.3333 H 0 0 0 0 0 0 0.6185 5.4062 5.0494 H 0 0 0 0 0 0 1.1722 5.2987 7.3401 H 0 0 0 0 0 0 0.0496 6.6304 6.9659 H 0 0 0 0 0 0 0.1660 5.9973 8.6034 H 0 0 0 0 0 0 -4.3265 1.8824 7.6708 H 0 0 0 0 0 0 -4.5467 2.3874 5.9997 H 0 0 0 0 0 0 -3.4303 1.0596 6.4002 H 0 0 0 0 0 0 -1.9231 1.5381 0.5410 H 0 0 0 0 0 0 -4.7894 4.2412 3.1353 H 0 0 0 0 0 0 -4.7868 6.7000 2.9831 H 0 0 0 0 0 0 -3.2970 3.9236 -0.8634 H 0 0 0 0 0 0 -2.4284 6.5585 -3.2082 H 0 0 0 0 0 0 -1.8725 5.2565 -2.1640 H 0 0 0 0 0 0 -3.5392 5.2600 -2.7907 H 0 0 0 0 0 0 -3.8170 8.8152 2.7426 H 0 0 0 0 0 0 -4.3261 10.0047 1.5508 H 0 0 0 0 0 0 -5.4666 8.7710 2.0722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02219626 > -18.2265 > 8.82638e-05 > 1 $$$$ ZINC02340245 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.7345 5.3425 -2.1492 C 0 0 0 0 0 0 -4.8562 3.8917 -1.6755 C 0 0 0 0 0 0 -5.5542 3.8603 -0.4424 O 0 0 0 0 0 0 -5.7760 2.6715 0.1553 C 0 0 0 0 0 0 -5.4182 1.5837 -0.2945 O 0 0 0 0 0 0 -6.5045 2.8010 1.4190 C 0 0 0 0 0 0 -6.9358 1.8662 2.3297 C 0 0 0 0 0 0 -7.6001 2.5815 3.3895 C 0 0 0 0 0 0 -8.2186 2.2248 4.6067 C 0 0 0 0 0 0 -8.8377 3.1871 5.4431 C 0 0 0 0 0 0 -8.8231 4.5520 5.0734 C 0 0 0 0 0 0 -8.1841 4.9394 3.8714 C 0 0 0 0 0 0 -7.5865 3.9656 3.0555 C 0 0 0 0 0 0 -6.9052 4.0527 1.8592 N 0 0 0 0 0 0 -6.6970 4.8853 1.3279 H 0 0 0 0 0 0 -9.4431 5.4396 5.9271 O 0 0 0 0 0 0 -9.4287 6.8201 5.6013 C 0 0 0 0 0 0 -9.4697 2.8662 6.6261 O 0 0 0 0 0 0 -9.5224 1.5024 7.0193 C 0 0 0 0 0 0 -6.7978 0.4665 2.2848 N 0 0 0 0 0 0 -8.0658 -0.6953 2.3471 S 0 0 0 0 0 0 -8.3368 -0.9320 3.7722 O 0 0 0 0 0 0 -7.6171 -1.7772 1.4603 O 0 0 0 0 0 0 -9.4437 0.1602 1.5859 C 0 0 0 0 0 0 -9.4841 0.2899 0.1848 C 0 0 0 0 0 0 -10.5425 0.9971 -0.4197 C 0 0 0 0 0 0 -11.5553 1.5738 0.3781 C 0 0 0 0 0 0 -11.5057 1.4398 1.7829 C 0 0 0 0 0 0 -10.4501 0.7306 2.3887 C 0 0 0 0 0 0 -12.6983 2.3366 -0.2694 C 0 0 0 0 0 0 -14.0202 1.5423 -0.3075 C 0 0 0 0 0 0 -13.9072 0.2526 -1.1383 C 0 0 0 0 0 0 -15.1726 2.4198 -0.8184 C 0 0 0 0 0 0 -5.7168 5.7927 -2.2944 H 0 0 0 0 0 0 -4.1886 5.9479 -1.4252 H 0 0 0 0 0 0 -4.2001 5.3955 -3.0979 H 0 0 0 0 0 0 -3.8655 3.4515 -1.5519 H 0 0 0 0 0 0 -5.3892 3.2964 -2.4186 H 0 0 0 0 0 0 -8.1966 1.1842 4.8792 H 0 0 0 0 0 0 -8.1445 5.9696 3.5611 H 0 0 0 0 0 0 -8.4099 7.2058 5.5475 H 0 0 0 0 0 0 -9.9409 7.0117 4.6576 H 0 0 0 0 0 0 -9.9512 7.3771 6.3788 H 0 0 0 0 0 0 -10.0672 1.4206 7.9597 H 0 0 0 0 0 0 -10.0461 0.8930 6.2813 H 0 0 0 0 0 0 -8.5235 1.0953 7.1815 H 0 0 0 0 0 0 -6.0953 0.1479 1.6328 H 0 0 0 0 0 0 -8.7004 -0.1529 -0.4130 H 0 0 0 0 0 0 -10.5757 1.0907 -1.4957 H 0 0 0 0 0 0 -12.2759 1.8795 2.4007 H 0 0 0 0 0 0 -10.4021 0.6289 3.4633 H 0 0 0 0 0 0 -12.4120 2.6364 -1.2785 H 0 0 0 0 0 0 -12.8399 3.2636 0.2883 H 0 0 0 0 0 0 -14.2664 1.2538 0.7157 H 0 0 0 0 0 0 -13.1557 -0.4225 -0.7276 H 0 0 0 0 0 0 -14.8523 -0.2911 -1.1516 H 0 0 0 0 0 0 -13.6324 0.4668 -2.1714 H 0 0 0 0 0 0 -16.1187 1.8777 -0.7996 H 0 0 0 0 0 0 -15.2958 3.3097 -0.2002 H 0 0 0 0 0 0 -14.9990 2.7483 -1.8437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC02340245 > -12.9763 > 9.08187e-05 > 1 $$$$ ZINC02480425 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.8432 -6.7290 -3.3649 C 0 0 0 0 0 0 -4.5819 -6.0587 -2.2005 C 0 0 0 0 0 0 -4.1530 -4.5996 -1.9932 C 0 0 0 0 0 0 -4.8911 -3.9318 -0.8242 C 0 0 0 0 0 0 -4.4492 -2.5553 -0.6677 N 0 0 0 0 0 0 -4.7461 -1.7856 0.3847 C 0 0 0 0 0 0 -5.4722 -2.1474 1.3049 O 0 0 0 0 0 0 -4.1521 -0.4181 0.3571 C 0 0 0 0 0 0 -4.8151 0.8206 0.5950 C 0 0 0 0 0 0 -3.9246 1.8076 0.5276 N 0 0 0 0 0 0 -2.6727 1.2257 0.2766 O 0 0 0 0 0 0 -2.8311 -0.1181 0.2014 C 0 0 0 0 0 0 -1.6343 -0.9316 0.0366 C 0 0 0 0 0 0 -1.0180 -1.4624 1.1870 C 0 0 0 0 0 0 0.1651 -2.2345 1.0948 C 0 0 0 0 0 0 0.7418 -2.4711 -0.1729 C 0 0 0 0 0 0 0.1163 -1.9468 -1.3290 C 0 0 0 0 0 0 -1.0725 -1.1941 -1.2348 C 0 0 0 0 0 0 -1.7156 -0.7209 -2.4692 N 0 3 0 0 0 0 -1.0007 -0.2148 -3.3254 O 0 0 0 0 0 0 -2.9185 -0.9272 -2.6007 O 0 5 0 0 0 0 1.8977 -3.2227 -0.2060 O 0 0 0 0 0 0 2.5448 -3.4227 -1.4539 C 0 0 0 0 0 0 0.8080 -2.7780 2.1868 O 0 0 0 0 0 0 0.2481 -2.5762 3.4761 C 0 0 0 0 0 0 -6.2279 1.1381 0.8605 C 0 0 0 0 0 0 -7.2714 0.3914 0.2712 C 0 0 0 0 0 0 -8.6203 0.7010 0.5358 C 0 0 0 0 0 0 -8.9540 1.7739 1.3981 C 0 0 0 0 0 0 -7.9129 2.5220 1.9801 C 0 0 0 0 0 0 -6.5652 2.2097 1.7158 C 0 0 0 0 0 0 -10.2421 2.1467 1.7126 O 0 0 0 0 0 0 -11.3110 1.3940 1.1587 C 0 0 0 0 0 0 -4.1688 -7.7624 -3.4882 H 0 0 0 0 0 0 -4.0310 -6.2093 -4.3051 H 0 0 0 0 0 0 -2.7658 -6.7402 -3.1969 H 0 0 0 0 0 0 -4.4027 -6.6273 -1.2867 H 0 0 0 0 0 0 -5.6565 -6.1029 -2.3836 H 0 0 0 0 0 0 -4.3345 -4.0365 -2.9102 H 0 0 0 0 0 0 -3.0773 -4.5629 -1.8133 H 0 0 0 0 0 0 -4.7083 -4.4829 0.1008 H 0 0 0 0 0 0 -5.9692 -3.9429 -0.9936 H 0 0 0 0 0 0 -3.9436 -2.1337 -1.4364 H 0 0 0 0 0 0 -1.4752 -1.2513 2.1420 H 0 0 0 0 0 0 0.5220 -2.1207 -2.3138 H 0 0 0 0 0 0 3.4562 -3.9995 -1.2963 H 0 0 0 0 0 0 1.9151 -3.9855 -2.1441 H 0 0 0 0 0 0 2.8306 -2.4752 -1.9128 H 0 0 0 0 0 0 0.8678 -3.0789 4.2187 H 0 0 0 0 0 0 0.2171 -1.5174 3.7366 H 0 0 0 0 0 0 -0.7558 -2.9972 3.5464 H 0 0 0 0 0 0 -7.0441 -0.4273 -0.3940 H 0 0 0 0 0 0 -9.3803 0.0980 0.0636 H 0 0 0 0 0 0 -8.1524 3.3445 2.6381 H 0 0 0 0 0 0 -5.7832 2.7974 2.1747 H 0 0 0 0 0 0 -12.2584 1.8031 1.5093 H 0 0 0 0 0 0 -11.3126 1.4464 0.0691 H 0 0 0 0 0 0 -11.2673 0.3498 1.4712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02480425 > 1.65682 > 0.000103103 > 1 $$$$ ZINC03202042 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -4.8484 -3.0343 0.1751 C 0 0 0 0 0 0 -3.5671 -2.2098 0.4138 C 0 0 1 0 0 0 -2.3520 -2.9969 -0.1107 C 0 0 0 0 0 0 -1.0309 -2.2356 -0.0026 C 0 0 0 0 0 0 -0.9955 -0.8785 0.1021 C 0 0 0 0 0 0 -2.2663 -0.0038 0.0194 C 0 0 2 0 0 0 -2.3631 0.4338 1.0151 H 0 0 0 0 0 0 -3.5700 -0.8078 -0.2606 C 0 0 2 0 0 0 -3.5800 -1.0076 -1.3321 H 0 0 0 0 0 0 -4.8432 0.0309 -0.0137 C 0 0 0 0 0 0 -4.9036 0.8960 0.8624 O 0 0 0 0 0 0 -5.8393 -0.2899 -0.8823 O 0 0 0 0 0 0 -7.1203 0.3476 -0.9102 C 0 0 0 0 0 0 -6.9963 1.8469 -1.2547 C 0 0 0 0 0 0 -7.8614 -0.3663 -2.0527 C 0 0 0 0 0 0 -7.8950 0.1209 0.4049 C 0 0 0 0 0 0 -2.1323 1.1383 -0.9956 C 0 0 0 0 0 0 -1.7383 0.8670 -2.3342 C 0 0 0 0 0 0 -1.5940 1.9136 -3.2728 C 0 0 0 0 0 0 -1.8555 3.2222 -2.8391 C 0 0 0 0 0 0 -2.2459 3.4912 -1.5443 C 0 0 0 0 0 0 -2.3993 2.4704 -0.5942 C 0 0 0 0 0 0 -2.4291 4.8269 -1.3925 O 0 0 0 0 0 0 -2.1451 5.3974 -2.6438 C 0 0 0 0 0 0 -1.7827 4.3803 -3.5424 O 0 0 0 0 0 0 0.3056 -0.1555 0.2817 C 0 0 0 0 0 0 1.3923 -0.5995 -0.1029 O 0 0 0 0 0 0 0.1486 1.0494 0.8940 O 0 0 0 0 0 0 1.1804 2.0275 1.0567 C 0 0 0 0 0 0 1.7008 2.5205 -0.3097 C 0 0 0 0 0 0 0.4749 3.1944 1.7675 C 0 0 0 0 0 0 2.3207 1.5118 1.9590 C 0 0 0 0 0 0 0.1026 -3.0460 0.0652 N 0 0 0 0 0 0 0.0407 -4.3433 -0.4777 O 0 0 0 0 0 0 -3.4210 -2.0909 1.8187 O 0 0 0 0 0 0 -4.7591 -4.0424 0.5810 H 0 0 0 0 0 0 -5.7202 -2.5786 0.6462 H 0 0 0 0 0 0 -5.0628 -3.1294 -0.8899 H 0 0 0 0 0 0 -2.5034 -3.2327 -1.1649 H 0 0 0 0 0 0 -2.2830 -3.9541 0.4093 H 0 0 0 0 0 0 -6.4189 1.9971 -2.1674 H 0 0 0 0 0 0 -7.9768 2.2988 -1.4054 H 0 0 0 0 0 0 -6.5056 2.4114 -0.4617 H 0 0 0 0 0 0 -7.9508 -1.4360 -1.8597 H 0 0 0 0 0 0 -8.8688 0.0300 -2.1838 H 0 0 0 0 0 0 -7.3354 -0.2482 -3.0008 H 0 0 0 0 0 0 -7.4305 0.6318 1.2484 H 0 0 0 0 0 0 -8.9156 0.4966 0.3301 H 0 0 0 0 0 0 -7.9503 -0.9390 0.6544 H 0 0 0 0 0 0 -1.5372 -0.1484 -2.6432 H 0 0 0 0 0 0 -1.2897 1.7183 -4.2902 H 0 0 0 0 0 0 -2.7085 2.7013 0.4151 H 0 0 0 0 0 0 -3.0284 5.9173 -3.0164 H 0 0 0 0 0 0 -1.3235 6.1074 -2.5436 H 0 0 0 0 0 0 0.8802 2.8561 -0.9455 H 0 0 0 0 0 0 2.3888 3.3575 -0.1904 H 0 0 0 0 0 0 2.2368 1.7411 -0.8508 H 0 0 0 0 0 0 0.0530 2.8804 2.7230 H 0 0 0 0 0 0 1.1624 4.0172 1.9647 H 0 0 0 0 0 0 -0.3435 3.5902 1.1650 H 0 0 0 0 0 0 2.8874 0.7080 1.4900 H 0 0 0 0 0 0 3.0303 2.3074 2.1871 H 0 0 0 0 0 0 1.9341 1.1338 2.9059 H 0 0 0 0 0 0 1.0385 -2.6393 0.0753 H 0 0 0 0 0 0 0.1265 -4.2449 -1.4160 H 0 0 0 0 0 0 -3.1951 -2.9360 2.1788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 M END > ZINC03202042 > 2_R_35_8_3_1 > 6_R_5_17_8_7 > 8_S_10_2_6_9 > 55.1312 > 9.35407e-05 > 1 > 2_R_35_8_3_1 > 6_R_5_17_8_7 > 8_S_10_2_6_9 $$$$ ZINC03362897 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.4554 -0.9974 8.6901 C 0 0 0 0 0 0 -2.9269 -0.3685 7.3669 C 0 0 0 0 0 0 -4.4470 -0.5613 7.1938 C 0 0 0 0 0 0 -2.4680 1.1098 7.2131 C 0 0 1 0 0 0 -1.3991 1.1598 7.4335 H 0 0 0 0 0 0 -2.6306 1.6790 5.7956 C 0 0 0 0 0 0 -3.5799 2.4274 5.5524 O 0 0 0 0 0 0 -1.6920 1.3120 4.9083 N 0 0 0 0 0 0 -1.5734 1.6068 3.5837 C 0 0 0 0 0 0 -0.4669 1.3387 2.7951 C 0 0 0 0 0 0 -0.6577 1.6914 1.4103 C 0 0 0 0 0 0 -1.8818 2.2648 1.1818 C 0 0 0 0 0 0 -2.8319 2.3680 2.6284 S 0 0 0 0 0 0 -2.4019 2.7400 -0.1353 C 0 0 0 0 0 0 -1.2900 2.8282 -1.1939 C 0 0 0 0 0 0 -0.3423 1.6171 -1.1143 C 0 0 0 0 0 0 0.3174 1.4866 0.2741 C 0 0 0 0 0 0 0.7705 0.7052 3.3582 C 0 0 0 0 0 0 0.7499 -0.1172 4.2691 O 0 0 0 0 0 0 1.9229 1.1649 2.8878 N 0 0 0 0 0 0 -3.1694 1.9861 8.1428 N 0 0 0 0 0 0 -2.7301 2.3995 9.3331 C 0 0 0 0 0 0 -1.6875 1.9953 9.8440 O 0 0 0 0 0 0 -3.6307 3.3569 10.0538 C 0 0 0 0 0 0 -4.3987 4.3080 9.3465 C 0 0 0 0 0 0 -5.2331 5.2139 10.0273 C 0 0 0 0 0 0 -5.2897 5.1682 11.4430 C 0 0 0 0 0 0 -4.5127 4.2307 12.1689 C 0 0 0 0 0 0 -3.6867 3.3372 11.4620 C 0 0 0 0 0 0 -4.5045 4.1245 13.5431 O 0 0 0 0 0 0 -5.3107 5.0199 14.2940 C 0 0 0 0 0 0 -5.9471 6.0981 9.2477 O 0 0 0 0 0 0 -6.7947 7.0356 9.8946 C 0 0 0 0 0 0 -1.3802 -0.8754 8.8259 H 0 0 0 0 0 0 -2.9476 -0.5431 9.5504 H 0 0 0 0 0 0 -2.6700 -2.0659 8.7176 H 0 0 0 0 0 0 -2.4429 -0.9369 6.5706 H 0 0 0 0 0 0 -4.7957 -0.1768 6.2347 H 0 0 0 0 0 0 -4.7143 -1.6175 7.2339 H 0 0 0 0 0 0 -5.0087 -0.0526 7.9780 H 0 0 0 0 0 0 -0.9575 0.7157 5.2702 H 0 0 0 0 0 0 -2.8906 3.7085 -0.0219 H 0 0 0 0 0 0 -3.1717 2.0466 -0.4760 H 0 0 0 0 0 0 -0.7087 3.7356 -1.0247 H 0 0 0 0 0 0 -1.7240 2.9219 -2.1900 H 0 0 0 0 0 0 0.4215 1.6728 -1.8905 H 0 0 0 0 0 0 -0.9203 0.7143 -1.3180 H 0 0 0 0 0 0 0.7971 0.5097 0.3472 H 0 0 0 0 0 0 1.1134 2.2279 0.3443 H 0 0 0 0 0 0 1.9199 1.9038 2.2052 H 0 0 0 0 0 0 2.7759 0.7977 3.2773 H 0 0 0 0 0 0 -4.0117 2.4001 7.7704 H 0 0 0 0 0 0 -4.3498 4.3610 8.2679 H 0 0 0 0 0 0 -5.9259 5.8563 11.9732 H 0 0 0 0 0 0 -3.0874 2.6234 12.0100 H 0 0 0 0 0 0 -6.3685 4.8976 14.0574 H 0 0 0 0 0 0 -5.1850 4.8114 15.3564 H 0 0 0 0 0 0 -5.0181 6.0571 14.1251 H 0 0 0 0 0 0 -6.2294 7.6952 10.5543 H 0 0 0 0 0 0 -7.2802 7.6587 9.1436 H 0 0 0 0 0 0 -7.5789 6.5364 10.4652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC03362897 > 4_S_21_6_2_5 > -26.84 > 0.000103438 > 1 > 4_S_21_6_2_5 $$$$ ZINC03564301 3D Structure written by MMmdl. 62 63 0 0 1 0 999 V2000 3.3284 6.1313 0.9833 C 0 0 0 0 0 0 2.6382 4.7713 1.1364 C 0 0 0 0 0 0 1.3490 4.7716 0.4279 N 0 0 0 0 0 0 0.1424 5.0797 1.2138 C 0 0 0 0 0 0 -0.2898 3.9009 2.0998 C 0 0 0 0 0 0 1.2339 4.1480 -1.1870 S 0 0 0 0 0 0 2.5546 4.3066 -1.8130 O 0 0 0 0 0 0 0.0316 4.7279 -1.8034 O 0 0 0 0 0 0 0.9490 2.3979 -0.9269 C 0 0 0 0 0 0 -0.3542 1.8735 -1.0569 C 0 0 0 0 0 0 -0.5740 0.4934 -0.8654 C 0 0 0 0 0 0 0.5120 -0.3478 -0.5451 C 0 0 0 0 0 0 1.8133 0.1776 -0.4116 C 0 0 0 0 0 0 2.0345 1.5560 -0.6103 C 0 0 0 0 0 0 0.2398 -2.1057 -0.3153 S 0 0 0 0 0 0 1.0590 -2.5801 0.8082 O 0 0 0 0 0 0 -1.2019 -2.3827 -0.3826 O 0 0 0 0 0 0 0.8847 -2.8310 -1.7432 N 0 0 0 0 0 0 1.9785 -2.4432 -2.4252 C 0 0 0 0 0 0 1.8317 -1.6079 -3.5707 C 0 0 0 0 0 0 2.9841 -1.1994 -4.2774 C 0 0 0 0 0 0 4.2637 -1.5933 -3.8576 C 0 0 0 0 0 0 4.4049 -2.4296 -2.7401 C 0 0 0 0 0 0 3.2744 -2.8794 -2.0248 C 0 0 0 0 0 0 3.5000 -3.8620 -0.8693 C 0 0 0 0 0 0 4.1664 -5.1598 -1.3562 C 0 0 0 0 0 0 4.3012 -3.2222 0.2764 C 0 0 0 0 0 0 0.4586 -1.1489 -4.0807 C 0 0 0 0 0 0 0.4175 0.3527 -4.4191 C 0 0 0 0 0 0 0.0121 -1.9992 -5.2783 C 0 0 0 0 0 0 4.2916 6.1393 1.4937 H 0 0 0 0 0 0 3.5092 6.3623 -0.0674 H 0 0 0 0 0 0 2.7222 6.9347 1.4020 H 0 0 0 0 0 0 2.4967 4.5408 2.1919 H 0 0 0 0 0 0 3.2784 3.9881 0.7299 H 0 0 0 0 0 0 0.3329 5.9597 1.8293 H 0 0 0 0 0 0 -0.6696 5.3564 0.5398 H 0 0 0 0 0 0 0.4801 3.6251 2.8197 H 0 0 0 0 0 0 -1.1843 4.1601 2.6667 H 0 0 0 0 0 0 -0.5274 3.0179 1.5091 H 0 0 0 0 0 0 -1.1740 2.5321 -1.3061 H 0 0 0 0 0 0 -1.5664 0.0772 -0.9641 H 0 0 0 0 0 0 2.6328 -0.4853 -0.1758 H 0 0 0 0 0 0 3.0287 1.9712 -0.5329 H 0 0 0 0 0 0 0.1281 -3.1263 -2.3372 H 0 0 0 0 0 0 2.8995 -0.5789 -5.1565 H 0 0 0 0 0 0 5.1372 -1.2689 -4.4049 H 0 0 0 0 0 0 5.3945 -2.7449 -2.4446 H 0 0 0 0 0 0 2.5415 -4.1685 -0.4553 H 0 0 0 0 0 0 5.1649 -4.9846 -1.7561 H 0 0 0 0 0 0 4.2605 -5.8789 -0.5421 H 0 0 0 0 0 0 3.5715 -5.6299 -2.1398 H 0 0 0 0 0 0 3.7912 -2.3421 0.6662 H 0 0 0 0 0 0 4.4167 -3.9196 1.1064 H 0 0 0 0 0 0 5.2981 -2.9181 -0.0416 H 0 0 0 0 0 0 -0.2851 -1.2872 -3.2977 H 0 0 0 0 0 0 1.0292 0.6011 -5.2859 H 0 0 0 0 0 0 -0.5999 0.6728 -4.6457 H 0 0 0 0 0 0 0.7714 0.9552 -3.5832 H 0 0 0 0 0 0 -0.9797 -1.7061 -5.6239 H 0 0 0 0 0 0 0.7001 -1.8960 -6.1181 H 0 0 0 0 0 0 -0.0299 -3.0566 -5.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 M END > ZINC03564301 > -14.5867 > 7.15775e-05 > 1 $$$$ ZINC03823016 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 1.4146 1.9342 -0.5405 C 0 0 0 0 0 0 0.3526 1.0331 -0.3089 C 0 0 0 0 0 0 -1.0412 2.8020 0.4327 C 0 0 0 0 0 0 -0.0181 3.7476 0.2011 C 0 0 0 0 0 0 1.2526 3.3155 -0.2667 C 0 0 0 0 0 0 2.2761 4.1775 -0.4562 N 0 0 0 0 0 0 3.5041 3.9977 -1.2185 C 0 0 0 0 0 0 4.5845 3.3372 -0.3325 C 0 0 0 0 0 0 5.8672 2.8588 -1.0403 C 0 0 0 0 0 0 5.6648 2.1681 -2.4051 C 0 0 0 0 0 0 5.9640 3.0605 -3.6277 C 0 0 0 0 0 0 5.0005 4.2346 -3.8976 C 0 0 0 0 0 0 5.0543 5.3601 -2.8452 C 0 0 0 0 0 0 3.9084 5.3609 -1.8164 C 0 0 0 0 0 0 -0.4286 5.4769 0.4784 S 0 0 0 0 0 0 -1.7822 5.5492 1.0445 O 0 0 0 0 0 0 0.7107 6.1018 1.1622 O 0 0 0 0 0 0 -0.4637 6.1407 -1.1204 N 0 0 0 0 0 0 -1.3186 5.7535 -2.1766 C 0 0 0 0 0 0 -2.4460 5.0379 -1.9266 C 0 0 0 0 0 0 -3.3751 4.5113 -2.9001 N 0 3 0 0 0 0 -3.3491 4.9165 -4.0585 O 0 0 0 0 0 0 -4.1350 3.6292 -2.5155 O 0 5 0 0 0 0 -0.9361 6.1207 -3.4631 N 0 0 0 0 0 0 0.2031 6.9035 -3.9176 C 0 0 0 0 0 0 -0.2654 8.1037 -4.7572 C 0 0 0 0 0 0 0.9291 8.9213 -5.2755 C 0 0 0 0 0 0 1.9093 8.0398 -6.0668 C 0 0 0 0 0 0 2.3744 6.8377 -5.2297 C 0 0 0 0 0 0 1.1771 6.0210 -4.7177 C 0 0 0 0 0 0 2.3543 1.5503 -0.9143 H 0 0 0 0 0 0 0.4213 -0.0334 -0.4896 H 0 0 0 0 0 0 -2.0232 3.0723 0.8027 H 0 0 0 0 0 0 2.2513 5.0402 0.0858 H 0 0 0 0 0 0 3.2554 3.3311 -2.0425 H 0 0 0 0 0 0 4.8651 4.0153 0.4752 H 0 0 0 0 0 0 4.1578 2.4673 0.1656 H 0 0 0 0 0 0 6.3585 2.1519 -0.3698 H 0 0 0 0 0 0 6.5861 3.6720 -1.1282 H 0 0 0 0 0 0 4.6817 1.7055 -2.4842 H 0 0 0 0 0 0 6.3667 1.3335 -2.4529 H 0 0 0 0 0 0 5.9644 2.4224 -4.5128 H 0 0 0 0 0 0 6.9843 3.4412 -3.5553 H 0 0 0 0 0 0 3.9817 3.8837 -4.0610 H 0 0 0 0 0 0 5.2979 4.6689 -4.8537 H 0 0 0 0 0 0 5.0196 6.3173 -3.3672 H 0 0 0 0 0 0 6.0227 5.3737 -2.3476 H 0 0 0 0 0 0 3.0369 5.7872 -2.3134 H 0 0 0 0 0 0 4.1596 6.0610 -1.0178 H 0 0 0 0 0 0 0.3980 6.6139 -1.3850 H 0 0 0 0 0 0 -2.7636 4.7421 -0.9409 H 0 0 0 0 0 0 -1.6148 5.9128 -4.1982 H 0 0 0 0 0 0 0.7383 7.3010 -3.0555 H 0 0 0 0 0 0 -0.8597 7.7603 -5.6056 H 0 0 0 0 0 0 -0.9176 8.7470 -4.1645 H 0 0 0 0 0 0 1.4488 9.3861 -4.4364 H 0 0 0 0 0 0 0.5743 9.7385 -5.9052 H 0 0 0 0 0 0 2.7705 8.6312 -6.3818 H 0 0 0 0 0 0 1.4301 7.6882 -6.9820 H 0 0 0 0 0 0 2.9674 7.1933 -4.3868 H 0 0 0 0 0 0 3.0333 6.2032 -5.8239 H 0 0 0 0 0 0 1.5324 5.1934 -4.1034 H 0 0 0 0 0 0 0.6602 5.5726 -5.5678 H 0 0 0 0 0 0 -0.8259 1.4909 0.1721 N 0 3 0 0 0 0 -1.5863 0.8224 0.3395 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 64 2 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 3 64 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 64 65 1 0 0 0 M CHG 3 21 1 23 -1 64 1 M END > ZINC03823016 > 97.9599 > 6.67537e-05 > 1 $$$$ ZINC03986644 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.1378 9.1918 -1.3640 C 0 0 0 0 0 0 -1.0729 10.0642 -1.0186 O 0 0 0 0 0 0 0.1318 9.5123 -0.6309 C 0 0 0 0 0 0 0.3446 8.1225 -0.4599 C 0 0 0 0 0 0 1.6031 7.6288 -0.0596 C 0 0 0 0 0 0 2.6559 8.5364 0.1868 C 0 0 0 0 0 0 2.4687 9.9297 0.0183 C 0 0 0 0 0 0 1.1996 10.4033 -0.3850 C 0 0 0 0 0 0 0.9987 11.7475 -0.5631 O 0 0 0 0 0 0 0.7046 12.4324 0.6421 C 0 0 0 0 0 0 3.4587 10.8680 0.2325 O 0 0 0 0 0 0 4.7739 10.4083 0.5055 C 0 0 0 0 0 0 1.7543 6.2975 0.1097 N 0 0 0 0 0 0 2.7510 5.3930 -0.1611 C 0 0 0 0 0 0 3.9186 5.8354 -0.5907 N 0 0 0 0 0 0 4.8514 4.9014 -0.8586 C 0 0 0 0 0 0 4.6246 3.5222 -0.6995 C 0 0 0 0 0 0 3.3342 3.1816 -0.2284 C 0 0 0 0 0 0 2.4120 4.1330 0.0326 N 0 0 0 0 0 0 2.9408 1.9090 -0.0117 N 0 0 0 0 0 0 1.7599 1.2675 0.0733 C 0 0 0 0 0 0 0.7110 1.7170 0.9040 C 0 0 0 0 0 0 -0.4953 0.9939 0.9750 C 0 0 0 0 0 0 -0.6609 -0.1805 0.2158 C 0 0 0 0 0 0 0.3788 -0.6386 -0.6154 C 0 0 0 0 0 0 1.6035 0.0788 -0.6700 C 0 0 0 0 0 0 2.6551 -0.3598 -1.4467 O 0 0 0 0 0 0 2.5504 -1.7156 -1.8645 C 0 0 0 0 0 0 1.1333 -1.9796 -2.3974 C 0 0 0 0 0 0 0.1870 -1.7862 -1.3516 O 0 0 0 0 0 0 5.6995 2.5593 -1.0184 N 0 3 0 0 0 0 6.8140 3.0078 -1.2637 O 0 0 0 0 0 0 5.4438 1.3595 -1.0346 O 0 5 0 0 0 0 -2.4575 8.5954 -0.5087 H 0 0 0 0 0 0 -2.9933 9.7826 -1.6910 H 0 0 0 0 0 0 -1.8614 8.5300 -2.1860 H 0 0 0 0 0 0 -0.4532 7.4193 -0.6388 H 0 0 0 0 0 0 3.6080 8.1457 0.5089 H 0 0 0 0 0 0 1.5303 12.3678 1.3518 H 0 0 0 0 0 0 0.5284 13.4864 0.4285 H 0 0 0 0 0 0 -0.1935 12.0304 1.1132 H 0 0 0 0 0 0 5.4454 11.2638 0.5773 H 0 0 0 0 0 0 4.8193 9.8736 1.4550 H 0 0 0 0 0 0 5.1460 9.7634 -0.2920 H 0 0 0 0 0 0 0.9018 5.8071 0.3228 H 0 0 0 0 0 0 5.7982 5.2815 -1.2128 H 0 0 0 0 0 0 3.6386 1.2611 -0.3691 H 0 0 0 0 0 0 0.8288 2.6143 1.4937 H 0 0 0 0 0 0 -1.2944 1.3418 1.6128 H 0 0 0 0 0 0 -1.5884 -0.7320 0.2664 H 0 0 0 0 0 0 2.7821 -2.3799 -1.0306 H 0 0 0 0 0 0 3.2907 -1.9028 -2.6424 H 0 0 0 0 0 0 1.0496 -3.0026 -2.7642 H 0 0 0 0 0 0 0.9033 -1.3166 -3.2327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03986644 > -64.0352 > 0.000128037 > 1 $$$$ ZINC04128931 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.8803 -1.4380 -0.5710 C 0 0 0 0 0 0 2.4647 -0.8682 -0.4722 C 0 0 0 0 0 0 2.5666 0.5336 -0.2574 O 0 0 0 0 0 0 1.4047 1.2510 -0.0864 C 0 0 0 0 0 0 1.4323 2.5888 0.1471 C 0 0 0 0 0 0 0.1175 3.3768 0.2331 C 0 0 1 0 0 0 -0.5283 2.8199 0.9142 H 0 0 0 0 0 0 0.3659 4.7606 0.8907 C 0 0 1 0 0 0 1.6129 5.4325 0.2763 C 0 0 0 0 0 0 1.5840 6.9137 -0.1108 C 0 0 0 0 0 0 0.3545 7.7167 0.3689 C 0 0 1 0 0 0 0.2964 8.6108 -0.2543 H 0 0 0 0 0 0 -0.9313 6.8900 0.1087 C 0 0 1 0 0 0 -0.8935 6.5356 -0.9220 H 0 0 0 0 0 0 -0.8960 5.6326 0.9887 C 0 0 0 0 0 0 -1.8153 5.2979 1.7409 O 0 0 0 0 0 0 -2.2647 7.6558 0.2026 C 0 0 0 0 0 0 -2.3389 8.8039 0.6439 O 0 0 0 0 0 0 -3.2972 6.9668 -0.3138 O 0 0 0 0 0 0 -4.5864 7.5524 -0.3121 C 0 0 0 0 0 0 0.5532 8.2210 1.8212 C 0 0 0 0 0 0 2.6622 4.7475 0.0421 N 0 0 0 0 0 0 2.6764 3.3721 0.3015 C 0 0 0 0 0 0 3.8440 2.8779 0.7522 C 0 0 0 0 0 0 -0.6248 3.4913 -1.1057 C 0 0 0 0 0 0 0.0800 3.7302 -2.3059 C 0 0 0 0 0 0 -0.6080 3.8832 -3.5335 C 0 0 0 0 0 0 -2.0172 3.7979 -3.5316 C 0 0 0 0 0 0 -2.7405 3.5619 -2.3466 C 0 0 0 0 0 0 -2.0321 3.3960 -1.1339 C 0 0 0 0 0 0 -4.1158 3.5174 -2.4570 O 0 0 0 0 0 0 -4.8735 3.4256 -1.2588 C 0 0 0 0 0 0 -2.7276 3.9520 -4.6843 O 0 0 0 0 0 0 0.0186 4.1244 -4.7389 O 0 0 0 0 0 0 1.4367 4.1790 -4.7625 C 0 0 0 0 0 0 0.2366 0.5973 -0.2132 O 0 0 0 0 0 0 3.8592 -2.5149 -0.7381 H 0 0 0 0 0 0 4.4271 -0.9806 -1.3959 H 0 0 0 0 0 0 4.4405 -1.2508 0.3453 H 0 0 0 0 0 0 1.9342 -1.3455 0.3537 H 0 0 0 0 0 0 1.9202 -1.0746 -1.3952 H 0 0 0 0 0 0 2.5052 7.3887 0.2300 H 0 0 0 0 0 0 1.6220 6.9555 -1.2004 H 0 0 0 0 0 0 -5.3055 6.8687 -0.7628 H 0 0 0 0 0 0 -4.9120 7.7688 0.7062 H 0 0 0 0 0 0 -4.5925 8.4809 -0.8845 H 0 0 0 0 0 0 1.4376 8.8551 1.8925 H 0 0 0 0 0 0 -0.2888 8.8215 2.1655 H 0 0 0 0 0 0 0.6853 7.4061 2.5335 H 0 0 0 0 0 0 0.6374 4.5633 1.9279 H 0 0 0 0 0 0 4.7076 3.5177 0.8612 H 0 0 0 0 0 0 3.9715 1.8455 1.0368 H 0 0 0 0 0 0 1.1561 3.8009 -2.2646 H 0 0 0 0 0 0 -2.5522 3.2172 -0.2048 H 0 0 0 0 0 0 -5.9356 3.4699 -1.4992 H 0 0 0 0 0 0 -4.6915 2.4809 -0.7447 H 0 0 0 0 0 0 -4.6540 4.2530 -0.5820 H 0 0 0 0 0 0 -3.6450 3.8497 -4.4777 H 0 0 0 0 0 0 1.8147 4.9968 -4.1476 H 0 0 0 0 0 0 1.8781 3.2394 -4.4271 H 0 0 0 0 0 0 1.7720 4.3537 -5.7847 H 0 0 0 0 0 0 0.4242 -0.2711 -0.5283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 22 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC04128931 > 6_S_5_25_8_7 > 11_S_13_10_21_12 > 13_S_17_15_11_14 > 48.8433 > 6.49947e-05 > 1 > 6_S_5_25_8_7 > 8_S_15_9_6_50 > 11_S_13_10_21_12 > 13_S_17_15_11_14 $$$$ ZINC04128931 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.7936 -1.2737 0.2221 C 0 0 0 0 0 0 2.3825 -0.6895 0.1482 C 0 0 0 0 0 0 2.4962 0.7236 0.0322 O 0 0 0 0 0 0 1.3411 1.4676 -0.0504 C 0 0 0 0 0 0 1.3627 2.8236 -0.1621 C 0 0 0 0 0 0 0.0422 3.6147 -0.2090 C 0 0 1 0 0 0 -0.5766 3.2174 0.5974 H 0 0 0 0 0 0 0.2339 5.0975 0.0932 C 0 0 0 0 0 0 1.4600 5.6738 0.1199 C 0 0 0 0 0 0 1.6899 7.1516 0.4246 C 0 0 0 0 0 0 0.5060 7.8075 1.1648 C 0 0 1 0 0 0 0.6308 8.8891 1.0933 H 0 0 0 0 0 0 -0.8027 7.4277 0.4164 C 0 0 1 0 0 0 -0.6626 7.7029 -0.6289 H 0 0 0 0 0 0 -0.9822 5.8946 0.4082 C 0 0 0 0 0 0 -2.0696 5.3673 0.6633 O 0 0 0 0 0 0 -2.0725 8.1923 0.8436 C 0 0 0 0 0 0 -2.1263 8.8710 1.8710 O 0 0 0 0 0 0 -3.0655 8.0975 -0.0570 O 0 0 0 0 0 0 -4.2992 8.7410 0.2061 C 0 0 0 0 0 0 0.5516 7.4515 2.6721 C 0 0 0 0 0 0 2.6184 4.9234 -0.0884 N 0 0 0 0 0 0 2.6245 3.6490 -0.1659 C 0 0 0 0 0 0 3.9838 2.9829 -0.2822 C 0 0 0 0 0 0 -0.6896 3.4155 -1.5368 C 0 0 0 0 0 0 -0.0338 3.6839 -2.7577 C 0 0 0 0 0 0 -0.7023 3.5058 -3.9929 C 0 0 0 0 0 0 -2.0427 3.0624 -3.9756 C 0 0 0 0 0 0 -2.7190 2.8019 -2.7678 C 0 0 0 0 0 0 -2.0297 2.9778 -1.5452 C 0 0 0 0 0 0 -4.0316 2.3859 -2.8701 O 0 0 0 0 0 0 -4.7723 2.2313 -1.6680 C 0 0 0 0 0 0 -2.7323 2.8778 -5.1367 O 0 0 0 0 0 0 -0.1215 3.7435 -5.2220 O 0 0 0 0 0 0 1.2208 4.2020 -5.2566 C 0 0 0 0 0 0 0.1706 0.8057 -0.0113 O 0 0 0 0 0 0 3.7642 -2.3597 0.3120 H 0 0 0 0 0 0 4.3653 -1.0266 -0.6728 H 0 0 0 0 0 0 4.3342 -0.8802 1.0832 H 0 0 0 0 0 0 1.8267 -0.9569 1.0487 H 0 0 0 0 0 0 1.8587 -1.1040 -0.7149 H 0 0 0 0 0 0 2.6142 7.2754 0.9915 H 0 0 0 0 0 0 1.8516 7.6581 -0.5281 H 0 0 0 0 0 0 -4.9953 8.5590 -0.6124 H 0 0 0 0 0 0 -4.7461 8.3599 1.1254 H 0 0 0 0 0 0 -4.1625 9.8185 0.3059 H 0 0 0 0 0 0 1.4981 7.7647 3.1139 H 0 0 0 0 0 0 -0.2342 7.9489 3.2393 H 0 0 0 0 0 0 0.4541 6.3802 2.8492 H 0 0 0 0 0 0 4.7705 3.7254 -0.4209 H 0 0 0 0 0 0 4.0098 2.3117 -1.1405 H 0 0 0 0 0 0 4.2125 2.4226 0.6241 H 0 0 0 0 0 0 0.9880 4.0282 -2.7243 H 0 0 0 0 0 0 -2.5128 2.7917 -0.5981 H 0 0 0 0 0 0 -5.7988 1.9559 -1.9095 H 0 0 0 0 0 0 -4.3570 1.4389 -1.0439 H 0 0 0 0 0 0 -4.8060 3.1605 -1.0970 H 0 0 0 0 0 0 -3.6058 2.5937 -4.9103 H 0 0 0 0 0 0 1.3277 5.1613 -4.7485 H 0 0 0 0 0 0 1.9015 3.4764 -4.8094 H 0 0 0 0 0 0 1.5247 4.3431 -6.2936 H 0 0 0 0 0 0 0.3559 -0.1186 -0.0195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC04128931 > 6_S_8_5_25_7 > 11_S_13_10_21_12 > 13_S_17_15_11_14 > 42.8537 > 0.000126556 > 1 > 6_S_8_5_25_7 > 11_S_13_10_21_12 > 13_S_17_15_11_14 $$$$ ZINC04128931 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.8336 -1.5551 -0.3664 C 0 0 0 0 0 0 2.4268 -0.9637 -0.2703 C 0 0 0 0 0 0 2.5500 0.4476 -0.1423 O 0 0 0 0 0 0 1.4014 1.1960 -0.0209 C 0 0 0 0 0 0 1.4323 2.5494 0.1181 C 0 0 0 0 0 0 0.1180 3.3392 0.2564 C 0 0 1 0 0 0 -0.5372 2.7361 0.8867 H 0 0 0 0 0 0 0.3128 4.6556 1.0377 C 0 0 1 0 0 0 1.5592 5.3831 0.5416 C 0 0 0 0 0 0 1.5896 6.7031 0.2690 C 0 0 0 0 0 0 0.3698 7.6099 0.3631 C 0 0 1 0 0 0 0.4384 8.3086 -0.4717 H 0 0 0 0 0 0 -0.9216 6.7622 0.1499 C 0 0 1 0 0 0 -0.8379 6.3276 -0.8460 H 0 0 0 0 0 0 -0.9342 5.5553 1.1054 C 0 0 0 0 0 0 -1.8632 5.2799 1.8689 O 0 0 0 0 0 0 -2.2663 7.5128 0.1052 C 0 0 0 0 0 0 -2.3810 8.6978 0.4229 O 0 0 0 0 0 0 -3.2630 6.7592 -0.3937 O 0 0 0 0 0 0 -4.5551 7.3225 -0.5242 C 0 0 0 0 0 0 0.4491 8.4207 1.6763 C 0 0 0 0 0 0 2.7196 4.6416 0.3422 N 0 0 0 0 0 0 2.7032 3.3729 0.1794 C 0 0 0 0 0 0 4.0578 2.7047 0.0235 C 0 0 0 0 0 0 -0.6134 3.5387 -1.0762 C 0 0 0 0 0 0 0.0836 3.9659 -2.2275 C 0 0 0 0 0 0 -0.6005 4.1998 -3.4446 C 0 0 0 0 0 0 -1.9976 4.0011 -3.4819 C 0 0 0 0 0 0 -2.7139 3.5842 -2.3435 C 0 0 0 0 0 0 -2.0089 3.3423 -1.1416 C 0 0 0 0 0 0 -4.0802 3.4475 -2.4855 O 0 0 0 0 0 0 -4.8459 3.2097 -1.3128 C 0 0 0 0 0 0 -2.7041 4.2221 -4.6260 O 0 0 0 0 0 0 0.0175 4.6238 -4.6032 O 0 0 0 0 0 0 1.4116 4.8867 -4.5673 C 0 0 0 0 0 0 0.2264 0.5421 -0.0606 O 0 0 0 0 0 0 3.7970 -2.6399 -0.4666 H 0 0 0 0 0 0 4.3663 -1.1563 -1.2301 H 0 0 0 0 0 0 4.4173 -1.3200 0.5239 H 0 0 0 0 0 0 1.9104 -1.3839 0.5946 H 0 0 0 0 0 0 1.8595 -1.2191 -1.1670 H 0 0 0 0 0 0 4.8627 3.4399 0.0595 H 0 0 0 0 0 0 2.5084 7.1628 -0.0691 H 0 0 0 0 0 0 -5.2405 6.5860 -0.9430 H 0 0 0 0 0 0 -4.9407 7.6359 0.4469 H 0 0 0 0 0 0 -4.5364 8.1880 -1.1877 H 0 0 0 0 0 0 1.4055 8.9385 1.7561 H 0 0 0 0 0 0 -0.3232 9.1862 1.7397 H 0 0 0 0 0 0 0.3513 7.7811 2.5541 H 0 0 0 0 0 0 0.5370 4.3914 2.0715 H 0 0 0 0 0 0 4.1232 2.1918 -0.9358 H 0 0 0 0 0 0 4.2272 1.9917 0.8301 H 0 0 0 0 0 0 1.1476 4.1251 -2.1563 H 0 0 0 0 0 0 -2.5255 3.0281 -0.2474 H 0 0 0 0 0 0 -5.9056 3.2115 -1.5673 H 0 0 0 0 0 0 -4.6136 2.2372 -0.8769 H 0 0 0 0 0 0 -4.6851 3.9882 -0.5651 H 0 0 0 0 0 0 -3.6140 4.0353 -4.4468 H 0 0 0 0 0 0 1.6516 5.6697 -3.8465 H 0 0 0 0 0 0 1.9807 3.9872 -4.3291 H 0 0 0 0 0 0 1.7366 5.2318 -5.5486 H 0 0 0 0 0 0 0.4017 -0.3641 -0.2535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 42 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC04128931 > 6_S_5_25_8_7 > 11_S_13_10_21_12 > 13_S_17_15_11_14 > 42.9205 > 4.67076e-05 > 1 > 6_S_5_25_8_7 > 8_S_15_9_6_50 > 11_S_13_10_21_12 > 13_S_17_15_11_14 $$$$