61117617 -OEChem-03282417003D 32 33 0 0 0 0 0 0 0999 V2000 2.5019 -2.3540 -0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -1.5972 1.2579 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 2.1706 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 0.0585 0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 1.0293 -1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 0.3773 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 0.3029 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -0.6126 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 0.9313 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.9617 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 1.7223 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -0.9548 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 0.3628 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -0.2575 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -1.5538 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.8950 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 2.0774 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.0876 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.8568 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -0.9405 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 1.9407 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 2.5536 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -1.0084 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -2.5331 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -1.3722 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 3.1242 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.3643 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 0.5949 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 1.9408 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.8937 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -2.7921 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.2267 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 61117617 > 0.6 > 2 15 31 8 33 19 26 11 40 41 50 46 18 44 47 10 49 22 25 12 17 7 27 38 30 4 42 14 43 9 20 34 35 16 28 48 45 6 36 32 5 23 37 21 39 29 3 24 1 13 > 29 1 -0.33 10 -0.15 11 -0.15 12 0.19 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.23 2 -0.19 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 4 -0.55 5 -0.9 6 0.12 7 0.09 8 0.1 9 0.54 > 4 > 7 1 19 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 11 14 17 18 rings 6 7 10 12 13 15 16 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03A494B100000002 > 69.5748 > 35.521 > 10366900 7 18202565098771098048 10616163 171 18266462190232173594 11370993 70 18335136531209445202 11471102 20 18412261753191899792 116883 192 18267305335414733428 13533116 47 18060138713442506963 13544592 145 18261114011087185455 14251757 17 18261667061293885645 14866123 147 17333376701058754459 15196674 1 18334574672003305987 15375358 24 18334011726466262226 15536298 74 18410573963682168898 15635459 17 18411144627834801002 15961568 22 17241330308378830044 18186145 218 18040431058256934757 18681886 176 18265332988323804896 200 152 18060699511200666025 20279233 1 18335144206352549634 20645477 56 18040713667390069093 20645477 70 18342174449262001678 20693207 138 18263651675392115638 21267235 1 18336273417542137914 21279426 13 18265048029991194613 21285901 2 18260259712011604557 221490 88 18339370673584807014 23402539 116 18187354463085511292 23402655 69 18411697698920174036 23557571 272 17894628145407405997 23558518 356 18265629679419962768 23559900 14 18408881841510447560 239999 70 18411421709307790414 26918003 58 18408316700933879240 2871803 45 18410013213289787374 3004659 81 18113614556723474042 3060560 45 18343306994263726316 312423 11 17845388669114985386 33824 294 18412262852835318434 34934 24 18409440414485836946 3545911 37 18334858333266336029 4214541 1 18261108599576215177 4280585 95 17835529215828107950 495365 180 18129928092106825728 5104073 3 18334293188484439649 5283173 99 18260820458889727045 58051976 378 18411418402008606702 59682541 52 18058707149646236093 59755656 215 18409449172731294646 633830 44 18334848378038241047 7364860 26 18343023268523750526 8272917 22 18271811198473960422 9709674 26 18409172107900344562 > 371.76 10.26 2.58 0.93 4.52 1.05 -0.14 -0.48 -1.83 -2.57 -0.42 0.21 0.44 1.54 > 783.598 > 212.5 > 2 5 10 $$$$