46902967 -OEChem-04232404083D 51 53 0 1 0 0 0 0 0999 V2000 -8.6389 1.4416 -0.2839 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 1.1636 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -0.3570 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -0.1864 -1.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -0.2472 0.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 1.9208 0.8793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -1.9576 0.1791 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5441 -1.1581 -0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8981 -1.5458 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -3.4604 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 0.1119 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -0.8749 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -4.2150 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.7026 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -0.4644 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -5.7161 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 1.5216 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 2.6009 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 1.2254 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 0.1452 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 3.3406 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 2.9631 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 0.3191 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 0.3580 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 0.7057 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9686 0.7445 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 0.9183 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 -1.6119 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 -1.6775 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -2.1360 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -1.5742 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -3.7016 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.8048 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -0.0789 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.7739 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -3.8759 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -4.0183 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 0.1116 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 1.3819 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -5.9691 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -6.2363 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -6.0940 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 -0.3810 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 2.8817 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 0.3940 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 4.1868 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 3.5076 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 0.1566 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 0.2439 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 0.8368 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 0.9065 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 22 2 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 28 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 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 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END > 46902967 > 1.2 > 1 36 8 86 13 61 83 16 75 34 7 62 68 56 38 4 23 69 48 52 40 32 18 72 47 57 17 71 79 30 2 76 19 73 88 5 26 82 64 85 28 33 3 37 74 55 10 51 29 15 20 42 35 6 25 54 81 87 27 80 67 46 45 77 12 63 24 49 44 66 11 70 58 53 9 31 60 65 78 50 21 39 14 41 84 59 22 43 > 32 1 -0.11 11 0.57 12 0.06 14 0.44 15 0.57 17 -0.14 18 -0.15 19 0.16 2 -0.57 20 0.12 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.57 4 -0.66 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.62 8 0.06 9 0.3 > 8.8 > 9 1 1 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 4 7 8 9 11 rings 6 20 23 24 25 26 27 rings 6 6 17 18 19 21 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 02CBAEB700000001 > 63.5909 > 45.672 > 10 15 17530969128470307445 10411042 1 17759803646267419850 11297750 10 17607237659006433638 11505856 67 17471870563286951156 11607047 191 18270950359017794816 12730499 353 18334588927285033119 13533116 47 18262524672132500743 13540713 4 17606105196204401149 13692114 37 18117565247699555291 13955234 65 18336548209655906810 14461889 52 17968670414411518883 14565420 104 18411416237028695578 14739800 52 18273213075636046217 15142526 21 18198903802280718488 15183329 4 15698006249442356457 15420108 30 18263635320526566658 16096371 109 18410009918913008090 17913733 40 18335136505423602695 18335252 114 17917716794764541756 19319366 153 18343298171578272398 1979834 28 18113343006835916572 20511986 3 17846773035970114733 20715895 44 18201440341526353936 20771845 65 18051971424944480386 21033648 144 18411415116727871565 21033648 29 18265332992433980356 21049683 118 18127390445430061106 21049683 271 18043541508481868486 21150785 3 16845573136980561013 21304303 282 17982438593267037446 21344244 78 18125709098592975938 21403212 168 18341325657120107096 21703447 108 18043243535912696875 22182313 1 17604139320853604175 23081809 10 11747235567244366243 23559900 14 17531823333526223155 23845131 108 18336266842132603810 244849 19 17533198792033131631 249999 5 18335421227665134322 2838139 119 17846219985515565825 3472631 163 17846502572925378836 376196 1 17915459604924564414 4093350 32 18261669290439902587 4149490 64 18261112955237920291 5104073 3 18334581265211174707 5372103 7 14260488323828414752 5385378 56 18408321068846716016 543368 44 17988927795309310049 563151 74 18409735062649652907 57091435 61 18272372000843948848 6695519 79 18124622965772840963 6697151 62 17684904939857820063 9981440 41 18263364861560624682 > 534.91 19.21 4.86 1.35 36.88 7.67 0.05 -17.09 2.89 -12.11 2.22 0.06 -0.43 0.94 > 1114.112 > 308.7 > 2 5 10 $$$$