8272 -OEChem-05112408483D 39 42 0 0 0 0 0 0 0999 V2000 -2.5856 -3.9671 -1.9602 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 -0.4752 -1.7634 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 -0.2795 1.7911 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -3.4083 2.4867 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 2.5420 -1.7961 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.9233 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 2.7983 -2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 3.1296 -2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6942 -2.7693 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -2.5420 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 0.4193 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 1.6785 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 2.8742 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -0.4413 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.3799 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 1.7481 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 4.1253 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -0.0574 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -1.3603 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -1.6083 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.1267 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 2.9997 2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 4.1792 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -2.3897 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.8520 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -0.8385 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -2.0857 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -2.0048 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 -1.8316 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 0.8512 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 5.0298 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 0.8508 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.5559 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.9049 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 0.6410 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 3.0587 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 5.1396 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -3.5342 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -2.2311 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 9 28 1 0 0 0 0 9 38 1 0 0 0 0 10 29 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 26 1 0 0 0 0 18 32 1 0 0 0 0 19 27 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 M END > 8272 > 0.6 > 1 2 3 4 5 8 7 9 10 6 > 39 1 -0.11 10 -0.53 11 0.71 12 -0.14 13 -0.01 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.11 26 0.11 27 0.11 28 0.08 29 0.08 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.11 5 1.49 6 -0.46 7 -0.65 8 -0.65 9 -0.53 > 2.4 > 12 1 1 hydrophobe 1 10 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 donor 5 5 6 11 12 13 rings 6 12 13 16 17 22 23 rings 6 14 18 20 24 26 28 rings 6 15 19 21 25 27 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000205000000001 > 72.4719 > 60.974 > 10162869 55 17987813917691104929 10165383 225 16470415083241151276 10764073 3 15263724298650022762 11069576 57 17122230241915699975 11578080 2 18337652192239149197 12160290 23 17978493248655185206 12173636 292 17624415281927578288 12422481 6 17615707137098377753 12553582 1 18411979169618215855 12714826 92 18337096861530817382 12788726 201 18267596718881093770 13004483 165 18339083691932151712 133893 2 17975399528088213411 13583140 156 16376380515543944896 14787075 74 18124033687922458500 14863182 85 17114366599320168727 14955137 171 18126312893527210435 17980427 23 16702017600149027257 17980427 26 17197132272629512309 1813 80 18261105326584009578 20567600 347 16973911693837469719 20600515 1 17345499036162554561 21033648 29 16487257647311575915 21120745 212 18269859565640729868 22907989 373 18194961842636378508 23366157 5 17981319307350490515 23419403 2 18199163192288186249 23559900 14 17630605841735467783 23598288 3 18264198115544453054 25222932 49 16046732034612055567 3380486 145 18195495208744217187 345986 75 18261950726640984819 352729 6 17762044454857945703 4409770 3 18122333593468373175 469060 322 17822873995547168232 59444896 2 17760417366538312213 6086070 43 18341603829472915991 7097593 13 18200591539850136147 9981440 41 16764173907132078746 > 595.08 7.5 5.74 2.54 1.05 3.21 0.2 -8.89 0.22 -1.13 0.58 0.54 0.64 -2.2 > 1251.556 > 348 > 2 5 10 $$$$