7325584 -OEChem-04262421553D 41 43 0 0 0 0 0 0 0999 V2000 -8.1657 -0.7150 0.4719 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -1.9069 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 2.6750 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 1.2494 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 0.3602 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 1.9077 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.4214 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -0.7515 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 0.1053 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.7086 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.4222 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 0.9644 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -1.2972 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 -1.1025 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 1.0728 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -0.3555 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 -0.0805 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -2.2435 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 -1.3477 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 0.8277 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3132 -0.3826 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 -0.7557 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 0.8516 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -0.4940 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 1.1132 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.4402 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -2.4552 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 2.8753 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 -1.8531 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 1.9922 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 0.0833 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -3.2790 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -2.0738 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 -2.1387 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 -2.2883 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 1.5818 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -1.4862 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 1.3824 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -1.0179 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 1.8399 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 0.6438 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 8 2 0 0 0 0 3 10 2 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 7325584 > 0.8 > 1 2 > 38 1 -0.11 10 0.69 11 -0.15 12 0.62 13 -0.14 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.24 6 -0.49 7 0.03 8 0.62 9 0.12 > 3.4 > 9 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 22 23 24 25 26 rings 6 5 6 7 8 10 12 rings 6 9 14 15 19 20 21 rings > 26 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 006FC79000000001 > 124.0738 > 45.671 > 10 15 18411134762521340482 10050765 1 18122626050386315651 10165383 225 17632295696876178010 10299344 5 17967532384741273010 106641 1 18408602590941551202 10835480 77 18337948979370109429 10906281 52 18337127712254309934 11315181 36 18186522116484377225 11578080 2 13828755024063104049 11646440 116 17561081415182033424 11719270 70 18410291402427210198 11963148 33 18410849993058073542 12166972 35 17095243618612700740 12236239 1 17894910728902104468 12516196 113 18273216391688271857 12596602 18 17821726139608655776 12730499 353 17775568616132486030 12838862 33 18339909473105551239 13073987 5 18129667391986775419 13140716 1 18196932390500532562 13533116 47 16630253506933169214 13540713 4 18055920883226263732 13668630 136 14345797145435071723 13914758 101 15647046041293818621 14251764 18 18334577958286257555 14251764 46 18131634491546053194 15183329 4 8358261457719969286 15196674 1 18340771416516317149 15338160 23 17059787602827954689 15840311 113 17968382338745528492 15927050 60 17622162790825118684 18335252 114 11959729343984835147 18608769 82 18342455980236797755 21130935 74 18201445719052378363 21150785 3 12967128324149762874 21267235 1 18409169892387790062 22149856 69 18129398033128741889 22224240 67 17917989498916776398 23198884 109 14764629720104743127 23559900 14 18335978770355002169 249057 3 12396304772472945435 3004659 81 18186530903106334796 335352 9 18410011074622927645 34797466 226 17703796938004285596 350125 39 18410292523176343060 3545911 37 18202283602256097614 4073 2 17241053231189309552 4093350 32 16702030729188895999 4325135 7 18259987085015292916 5104073 3 18127694829076441610 5486654 2 18341617035452833478 59682541 35 18342173405452872410 59755656 215 18272092682341318590 59755656 520 17240478147779879315 67856867 119 18114750446202592749 > 513.44 20.46 1.96 0.95 3.49 0.32 -0.07 -1.25 -5.33 0.4 0.33 -0.96 -0.31 0.32 > 1111.286 > 286.2 > 2 5 10 $$$$