9842457 -OEChem-10181911453D 63 66 0 1 0 0 0 0 0999 V2000 -4.4299 1.1024 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 -1.2193 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 0.2925 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.6786 -0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 1.4271 -0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3188 0.4372 0.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1287 1.2039 0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5887 -0.2497 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0488 -0.5338 0.2751 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5777 0.9648 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8892 -0.9799 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.3035 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 2.7851 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 2.2629 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 2.5003 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 0.5671 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5537 1.9794 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 0.5120 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -0.5676 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 -1.8617 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 0.4946 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 -2.0551 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 -0.9685 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -1.3515 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.6119 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -1.7370 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 -0.4110 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 1.2687 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 1.3085 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -0.3046 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 0.6721 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.0857 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.7247 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -1.4030 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -2.2896 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 3.5367 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 3.1660 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 3.2560 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 2.3042 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.9837 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 2.9321 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 0.5165 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 2.7133 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 2.1201 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -0.2398 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 0.3211 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 1.4883 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -1.4218 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -0.6640 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 0.3349 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -2.7088 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 1.0701 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -3.0233 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 -1.1013 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -3.2990 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6308 -3.1511 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -2.3625 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -0.8712 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 -2.3290 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -2.3412 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 -0.0449 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 -0.9302 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 0.4643 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 M END > 9842457 > 0.8 > 1 3 4 2 > 16 1 -0.57 10 0.06 16 0.3 2 -0.57 20 -0.29 21 0.57 22 -0.14 23 0.62 24 0.3 3 -0.73 4 -0.73 51 0.15 52 0.37 53 0.15 54 0.37 9 0.14 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 4 24 25 26 27 hydrophobe 5 5 6 10 13 15 rings 6 3 9 16 20 22 23 rings 6 5 6 7 8 11 12 rings 6 7 8 9 14 16 17 rings > 27 > 6 > 1 > 0 > 0 > 0 > 1 > 4 > 00962F1900000001 > 91.7826 > 45.766 > 10076449 9 18131639976567475838 10366900 7 17458348520196548760 11089746 13 11891335369697925990 11524674 6 16559028294536570247 11578080 2 16843303847912321418 11963148 33 18411410718018073182 12107698 1 18334294249768485752 12166972 35 18273216413179101984 12236239 1 18131354115463954329 12403259 226 18410288078022452260 12422481 6 17704076196461257071 12596602 18 17632297895060456312 12616971 3 14836112273940590880 12788726 201 18259979349626271035 12916754 54 18412545392473567913 13288520 33 18411136931500982309 13533116 47 18200876278965139864 13685833 64 18342739607345337206 13782708 43 18059572456301445014 13862211 1 18411701019267413159 14117953 113 18342453721811806247 14347332 77 18409444752423944012 14950920 106 16702301295555394627 15131766 46 15623655164269413977 15142383 8 14979963536096876578 15183329 4 15864064378257102423 15196674 1 18410011022350480093 15927050 60 17621318365266940620 16087824 20 18192147106889414797 17349148 13 18201444696332463259 17492 89 18339358544354648078 17844677 252 18343308058698443977 17857418 61 18411418427652004919 18222031 100 18410566310472226211 18681886 176 18412258454735904128 200 152 18273214187974345241 20028762 73 18343299275438161102 21033648 29 17559372705065717824 21130935 74 18199182894300237770 21236236 1 18411702050391847425 21267235 1 18410298012122909294 21682296 61 18341338811850898415 21774942 28 12540960890305597350 221357 26 18408884023237743884 22393880 68 18041831823006646989 22950370 63 18413109476604122109 23402539 116 18114181917502969053 23522609 53 18122659160580435836 23559900 14 17749392623770744993 2838139 119 11891330967662623615 3004659 81 18114176454061715605 314194 84 18340208621783066023 335352 9 18409444770643037117 350125 39 18341895186214345844 4073 2 18113904904960310643 4325135 7 18343584040654589279 46194498 28 17749388213150731604 465052 167 18343024418957775294 484989 97 17968671534759958850 5104073 3 18342452600002681968 5718773 13 18335698283489775482 59755656 215 18259983756141903443 7495541 125 17917990598528280456 7970288 3 18338513024165949838 9709674 26 18261397758106974248 9996256 80 18413108342590318238 > 533.95 15.45 2.71 1.05 2.99 0.66 -0.43 -10.41 1.57 0.62 0.5 0.48 -0.19 -0.07 > 1133.504 > 298.1 > 2 5 10 $$$$