62544354 -OEChem-04192421373D 40 41 0 0 0 0 0 0 0999 V2000 -2.3802 -2.2917 -0.2481 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 2.3085 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.3290 -0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 0.4103 -0.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 -0.1289 0.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 1.0351 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 -0.0480 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -0.6985 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 -0.0330 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 1.9639 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -1.0091 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -0.6623 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.2311 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 0.6683 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -1.6558 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 1.0057 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 0.0121 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -1.3186 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 3.0897 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -0.7457 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4817 1.6604 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 -0.7644 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.7995 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 1.0904 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6478 0.4317 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 -0.6413 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 -0.7053 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 2.4496 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4429 2.7544 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 1.4177 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -3.0738 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 1.4549 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -2.7005 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -2.1412 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 4.1000 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 2.6670 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 3.1487 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -0.3132 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -1.4604 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -1.2281 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 62544354 > 0.8 > 1 49 24 23 33 64 5 37 68 39 40 4 17 19 32 67 60 41 31 52 56 55 18 28 36 63 21 48 54 25 58 47 30 22 51 7 29 6 35 61 62 45 16 59 50 27 53 12 46 44 15 8 9 20 34 11 13 43 65 3 57 14 38 26 10 2 66 42 > 23 1 -0.08 11 0.17 12 0.05 13 -0.11 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 24 0.36 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.9 5 -0.57 6 0.27 7 0.45 8 0.2 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 6 9 10 hydrophobe 5 1 5 8 11 13 rings 6 12 14 15 16 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03BA59E200000001 > 54.5065 > 40.6 > 10411042 1 17689998938485332214 10763959 59 18261115144900802237 11089746 13 18411696595208336215 11405975 8 18335699494142649162 12236239 1 18131630097172329126 12596602 18 14273753853696651285 13103583 49 11675170203484084181 13402501 40 18261390014724415269 13533116 47 17346318120828175438 13583140 156 18113911467744361163 13740256 8 9943512021622695863 13785724 45 17616246988286041147 13878862 14 18190158162255414589 14576447 43 9439410125042638698 15196674 1 18339644563063379170 15537594 2 11530485553350878673 17959699 21 18410854395377322537 18335252 114 18339916009718903885 20157964 124 18412263900823260431 20281389 69 18260830401622524173 20645477 56 18260547823176802727 21033648 29 17676476247106920525 21033650 10 15553353369535141410 212847 35 18333455356766780732 21709351 56 18342454880772688662 21859007 373 18189600692490728708 22950370 63 9007052479298894751 23402539 116 18130783468965990575 23402655 69 18413107277222281030 23559900 14 18202565077349151634 2838139 119 18410288108545652757 314194 84 7997677689428595449 335352 9 18411420609801333726 350125 39 18335984190313384532 351380 180 18335421236296688569 351380 3 11169919398429858329 3545911 37 18410296908532747875 4073 2 17749961058218380618 4214541 1 18411139172973134019 4325135 7 18343017801447315855 5104073 3 18263359351401998346 59755656 215 18338803312520560014 59755656 520 17676204693483960931 6328613 192 18261403277683522284 633830 44 17750231568538761690 > 393.74 15.11 2.59 0.78 13.26 1.06 0 6.56 0.51 -1.01 0.08 0.46 0.16 0.75 > 807.282 > 231.6 > 2 5 10 $$$$