54689677 -OEChem-05082413403D 45 48 0 0 0 0 0 0 0999 V2000 -1.1693 -3.0859 -0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 1.6975 -0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 0.4144 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -0.8324 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -0.6901 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -0.7138 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 -2.0367 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -0.5289 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 1.3598 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 0.6739 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.0057 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 0.5819 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.8973 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.0866 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 0.6427 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -1.8851 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -3.1889 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 2.7546 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.4070 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -3.1128 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 0.7631 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 3.4556 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 2.7934 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 1.3471 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -1.4541 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 0.1725 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 0.9847 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -0.6652 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -0.9071 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 0.7330 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 -0.0114 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 1.6287 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -1.8479 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -4.1615 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 3.2932 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 0.9024 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 -4.0222 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5257 -0.2236 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2218 1.4029 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 4.5346 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 3.3565 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -2.9128 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6311 2.3493 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 0.7150 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0237 1.4230 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 54689677 > 0.8 > 3 6 16 13 12 15 11 10 5 4 14 8 1 2 7 9 > 25 1 -0.53 12 0.56 13 0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 3 0.29 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.15 40 0.15 41 0.15 42 0.45 5 -0.12 7 0.03 8 0.14 9 -0.15 > 5 > 8 1 1 donor 1 2 acceptor 1 24 hydrophobe 5 3 4 6 9 10 rings 5 8 11 14 15 21 hydrophobe 6 3 4 5 7 12 13 rings 6 4 6 7 16 17 20 rings 6 9 10 18 19 22 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03427F8D00000003 > 49.8245 > 40.906 > 10165383 225 18260275174516284340 10411042 1 17906169556014505754 10493431 412 18265611176695251892 10967382 1 18336530686763695718 1100329 8 18337380626500719410 12236239 1 17988920068557363839 12390115 104 18050014586394089484 12553582 1 18194102054988627694 12644460 14 18261384555651559794 12788726 201 17489879223783870881 13140716 1 18262789800289661618 13533116 47 18334862675973852385 13540713 5 18198605795690685655 13785724 45 17910680856380880375 138480 1 18193262015225139166 13878862 14 18266717144429494733 13955234 65 18335697213267179730 14114211 68 17968961729316670646 14251764 75 18265900348396431293 14790565 3 17974854178969190012 15238133 3 17418086607615807291 15348495 7 18260275131877594331 15475509 35 16661199239594211402 15475509 8 17843703075093536238 15475509 84 18127690422788688273 16945 1 18264468681673269430 19591789 44 17975122460280730966 20157964 124 18411138026870681953 20739085 24 18261398814563525237 21049683 271 18115596933492239950 21197605 99 18263370359894314195 21267235 1 18192712250784796026 21421861 104 18188475922502332112 21859007 373 17314498246510684125 22182313 1 17750211661006688421 2334 1 17830722515683233446 23845131 108 18261391208493319003 25147074 1 18130491016686049855 2748010 2 17906144293195549974 283562 15 17616802675380763990 3178227 256 18333448729911616720 335352 9 18337947987480077228 3411729 13 18411141350589754661 350125 39 18337668612194085700 397830 11 18187657929492075291 4073 2 18187933932390599171 474 4 18338792415782016488 5104073 3 18334016112403630747 5385378 56 18410007745717467424 58807428 26 18190723418953952426 633830 44 18198337554077263804 8272917 22 18411981360166957854 > 477.19 13.5 3.92 0.95 36.45 0.5 0.04 -9.02 5.99 -5.97 0.31 0.78 -0.02 -1.27 > 1052.197 > 258.5 > 2 5 10 $$$$