442070 -OEChem-04242408173D 54 57 0 1 0 0 0 0 0999 V2000 4.3109 -0.2592 1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -0.7173 2.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -2.3662 -0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.1445 -1.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -0.4524 -1.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 4.5316 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 0.9663 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1578 -0.2617 0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1800 0.7326 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 0.8622 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2547 -0.5360 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5384 -1.6173 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0176 -1.6247 -0.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6320 0.3462 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.6324 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -0.5336 0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0358 2.0781 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.0986 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5198 -3.0671 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 1.6012 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 2.4251 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.8081 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.7153 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 -1.9246 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 3.7405 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -2.9868 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 1.7091 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 0.9270 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -2.1427 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.4471 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -0.1616 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 1.2510 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.2737 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 1.1122 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 2.5202 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 1.9899 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 0.0425 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 2.7727 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 -0.3726 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -3.7828 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -3.3469 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -3.2125 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 0.0554 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -2.2020 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 1.7068 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 2.0691 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -2.5313 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.2748 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 4.3087 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 3.5839 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -3.7779 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -3.4432 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -2.5759 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 4.1920 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 442070 > 0.6 > 1 2 > 32 1 -0.55 10 0.23 11 0.28 12 0.38 14 0.09 15 0.09 16 0.14 17 -0.29 18 0.34 2 -0.68 20 0.14 21 -0.28 22 -0.29 23 0.49 24 -0.12 25 0.42 26 0.14 27 0.1 3 -0.68 38 0.15 39 0.4 4 -0.68 43 0.4 44 0.4 47 0.15 48 0.4 5 -0.57 54 0.4 6 -0.68 7 -0.19 8 0.05 9 -0.19 > 1.8 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 3 9 14 15 hydrophobe 5 16 18 22 23 24 rings 7 10 11 16 17 18 20 21 rings 7 7 8 9 10 11 12 13 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 0006BED600000001 > 91.0719 > 76.162 > 104564 63 18341901770299178705 10498660 4 18336831990865758430 10759866 29 17822853203689304206 10863032 1 18410858737251635822 10967382 1 18051130598821648819 1100329 8 17402888925805286779 11115154 58 17630579359700214365 11578080 2 17274238574821488712 12035758 1 17834957851183590088 12173636 292 18267019449654153541 12553582 1 18198621227570957223 12788726 201 18411706495087328681 13140716 1 18341891939451737833 13224815 77 18261398879035409590 13911987 19 17903376032006814572 14178342 30 18192702359258192882 14223421 5 18341895186314488194 14787075 74 17971193878752967403 14790565 3 18194982952501533945 15664445 248 18054533535933662029 16752209 62 18412266116878399712 16945 1 18339650035194618794 17349148 13 18187078469135838986 17492 54 17972884931910244974 17492 89 18409166580663024370 17980427 23 18193539096597661504 1813 80 17915473889711490799 19930381 70 18123190370576839745 20645476 183 17908145373929373181 20715895 44 17969201366505046669 20905425 154 18342181042105418190 21285901 2 17917998252592830901 22907989 373 17754494375066947580 23557571 272 18130499726536529096 23558518 356 18190185598179317138 23559900 14 18337097961417387986 238 59 17331363955388752373 266924 87 18410581686370827836 2748010 2 17619915393046164370 283562 15 18339088180410742616 3298306 158 17184478053319007365 3380486 145 17903943367148407218 350125 39 18193573172029404808 469060 322 18267882724863750809 6443956 14 18266179629240108099 7164475 11 18410015403375143620 7832392 63 17978510836894220336 81228 2 18411698760104540425 9709674 26 18269835333118702238 > 499.85 7.06 3.99 1.37 1.28 3.38 -0.24 -2.36 -1.63 -2.99 0.64 0.4 0.02 -0.24 > 1081.304 > 271.5 > 2 5 10 $$$$