51575723 -OEChem-04252410063D 48 51 0 1 0 0 0 0 0999 V2000 0.9415 1.6936 2.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -2.0473 -0.7991 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3104 -3.7016 -0.9669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -3.7849 -0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 1.0132 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -0.4834 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.4358 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -0.1456 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -0.8662 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 -0.5061 0.8655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6242 1.0562 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -1.8578 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 1.8641 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 1.2394 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -2.5630 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.5605 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -2.6584 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.2657 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 0.8312 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 -2.4612 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 2.2411 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 1.8067 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 2.5115 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 3.5567 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -0.7517 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 -1.0947 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 0.9644 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 2.5227 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 -0.5716 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 2.9280 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 1.7602 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 1.5747 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 2.2956 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 0.9354 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6342 0.6618 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -2.5597 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 -4.3887 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -4.5538 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 1.0663 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.2942 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -2.3411 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -1.5786 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -3.3257 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 2.7852 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 2.0101 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 3.6327 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 3.3187 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 4.5299 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 15 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 17 1 0 0 0 0 4 38 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 14 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M CHG 1 2 1 M END > 51575723 > 0.6 > 1 2 > 28 1 -0.57 10 0.42 11 0.49 12 -0.17 15 0.74 16 -0.14 17 -0.04 18 -0.15 19 -0.15 2 -0.65 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 3 -0.52 36 0.45 37 0.45 38 0.4 39 0.15 4 -0.29 40 0.15 44 0.15 45 0.15 6 0.14 7 0.06 8 -0.12 9 0.2 > 2.2 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 9 11 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 40 > 0312FBAB00000001 > 75.0601 > 52.169 > 10165383 225 18268451090765825929 105312 117 18408605838454181524 10871710 139 17612056036523164508 11370993 70 18337110051396573629 11582403 64 16373226128300316653 12173636 292 18342184340603495065 12403814 3 18192443084714292442 12422481 6 18046945720639148467 12730499 353 18121220883823380065 12788726 201 18043240447546238115 13140716 1 18269284469277449514 13149001 5 17981066131592118398 13681431 1 17257923802445506515 13911987 19 17328048480675504463 14251751 93 18261393394863027272 14713325 29 18335430113914851312 16945 1 17984990550811255690 17357779 13 17911504708369763071 1813 80 17543062832831059755 21285901 2 18128272270424015143 21330990 113 18127147465828434115 21524375 3 18334573503766907298 22182313 1 18201449090421786166 2255824 54 17764014780032251151 22907989 373 18264484173034692093 23419403 2 17341860730663759167 23558518 356 18259704505778884706 23559900 14 17541374645028976365 238 59 17977090268060901685 25 1 18199467662535221216 2748010 2 18271536329183558466 3060560 45 17977376140519790007 350125 39 18411149038560505242 352729 6 18270688545499291490 4409770 3 18339353183903029822 474 4 18123182407739316373 495365 180 17903060154342289789 5845 1 17688572180339375767 633830 44 17771358469597189617 6442390 28 18410857629725027809 81228 2 18120367924186154107 90316 7 17547258543364134890 9981440 41 16766988918665058096 > 473.1 6.75 4.51 1.48 3.9 3.12 -0.22 -6.25 1.08 -4.5 1.25 -0.17 -0.65 1.24 > 1036.708 > 256.9 > 2 5 10 $$$$