57363 -OEChem-04242423303D 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 -1.2194 -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 1.4272 -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 1.5886 -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 -2.5776 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 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 2.2629 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 2.5004 -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 0.0741 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 3.6075 -1.8618 -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 -1.3516 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.6120 -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 -6.7241 -0.4109 -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 0.6722 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.0856 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.7247 0.1254 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 -0.1835 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 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 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 -0.2399 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 0.3212 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 2.9386 -2.7088 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 1.0700 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -3.0234 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -1.1014 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -3.2990 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 -3.1511 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -2.3624 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 -0.8713 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -2.3290 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -2.3413 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7644 -0.0447 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 -0.9301 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 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 > 57363 > 0.8 > 1 3 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 > 7 > 0 > 0 > 0 > 0 > 1 > 4 > 0000E01300000001 > 91.7819 > 45.766 > 10076449 9 18131639976567482334 10366900 7 17458348520196548760 11089746 13 11963392963751691182 11524674 6 16559028294536570247 11578080 2 16843303847912321418 11963148 33 18411410722281385454 12107698 1 18334294249768485752 12166972 35 18273216417468814024 12236239 1 18131354115463954329 12403259 226 18410288078022452260 12422481 6 17704076196461257071 12596602 18 17632297895060456312 12616971 3 14836112273940590880 12788726 201 18259979349626271035 12916754 54 18412263917486301249 13288520 33 18411136931495707557 13533116 47 18200876278965139864 13685833 64 18343021082316773110 13782708 43 18059572456306719766 13862211 1 18411701019272687911 14117953 113 18342453721811806247 14347332 77 18409444752423944012 14950920 106 16702301295555394627 15131766 46 15623655164285238233 15142383 8 14979963536096876578 15183329 4 15791725309237189071 15196674 1 18410292497321915981 15927050 60 17621318365266940620 16087824 20 18192147106889414805 17349148 13 18202007646238418251 17492 89 18339358544344085582 17844677 252 18343308058698443977 17857418 61 18411418427652004919 18222031 100 18410566310477481475 18681886 176 18412258454735904128 200 152 18273214187974345241 20028762 73 18343299275438161102 21033648 29 17559372705070992576 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 18114181917497687805 23522609 53 18122659164696068028 23559900 14 17749392623770744993 2838139 119 11891332067168976655 3004659 81 18114176454061715605 314194 84 18340208621783066023 335352 9 18409163295671588213 34797466 226 13407078076683100435 350125 39 18341895186214345844 4073 2 18113904904960310643 4325135 7 18343584040654595767 46194498 28 17749388213150731604 465052 167 18343024418957775294 484989 97 17968671534759958850 5104073 3 18342452600002681968 5718773 13 18335698283489788482 59755656 215 18259702285449597619 7495541 125 17917990598528280456 7970288 3 18338513024160675086 9709674 26 18261116283146094328 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 > 1133.496 > 298.2 > 2 5 10 $$$$