18590480 -OEChem-04262406123D 38 41 0 0 0 0 0 0 0999 V2000 -4.1050 4.4098 0.6156 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -3.0573 -0.3003 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 2.6480 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -2.4432 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 2.1171 -1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 0.7829 0.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -0.9757 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 1.4484 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.4238 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 0.2716 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 1.4401 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 0.7703 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 2.1339 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 2.6819 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 0.3283 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 1.4306 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.0805 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 2.7387 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 1.5619 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 0.7398 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 0.0646 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -2.2507 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -3.3790 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -4.7294 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -5.5101 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -4.7269 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 2.5872 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 3.5992 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 -0.5249 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.9574 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 1.9521 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -0.4488 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 1.5905 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 0.7262 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -0.4740 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -5.1445 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -6.5912 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -5.0551 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 18590480 > 0.8 > 1 11 13 8 23 22 20 16 18 6 12 7 9 17 5 19 15 10 14 4 3 21 2 > 38 1 -0.11 10 0.12 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.63 7 -0.55 8 0.09 9 0.36 > 4 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 2 23 24 25 26 rings 6 11 12 16 17 20 21 rings 6 5 6 9 11 12 13 rings 6 8 10 14 15 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 011BAB1000000001 > 74.991 > 50.778 > 10050765 1 17907579130712527665 10940486 97 18262806297454569204 1100329 8 17906169912549311571 11513181 2 18202559558216476478 12156800 1 11360318511170443511 12422481 6 17900248711525603680 12553582 1 17619070967879142427 12788726 201 18047768266509936584 13140716 1 18193841676737618785 13540713 4 17756159886824777673 138480 1 17475235695632983330 14363568 33 17690856557232360987 14844126 61 18265326399120851786 15064986 96 17975978665831331609 15230672 131 18338803300538160262 15439362 3 17905888081042751585 15927050 60 18198905816868475455 167882 2 17979073778463747257 18785283 64 17905613194482030721 19930381 70 17474107601135067498 20028762 73 18129101290055418951 20600515 1 17697053787514091129 20775438 99 16183219914915890191 21049683 271 17327483332083059077 21133410 32 14930412151344036690 21634736 98 17611746000377385938 22182313 1 17320981928297219685 229767 44 18265313055217112994 23559900 14 17617377278123492625 23598288 3 17973177402272076723 23728640 28 18410293661400179459 249999 5 17980485551446598497 3027735 51 18343009017611636327 4017518 198 18341610357343509438 463206 1 17181935978520033690 5171179 24 17111557897104898509 5265222 85 18339654373628695372 532947 4 17979353062648064039 5385378 56 18053109415442724233 602551 16 18341891948336616536 7064713 232 18339068312055568328 9981440 41 18410857616729337289 > 518.18 8.05 7.23 1.16 8.72 6.91 -0.19 -3.62 2.31 -9.81 -0.98 -0.36 -1.15 1.18 > 1122.71 > 287.8 > 2 5 10 $$$$