70692085 -OEChem-03292406123D 52 54 0 0 0 0 0 0 0999 V2000 -1.3573 -0.4941 0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 1.8785 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 3.0617 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -2.7893 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 1.5617 0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 0.7520 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 0.6532 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 1.8928 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 0.5366 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -0.4211 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.4431 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 1.9917 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 0.7472 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 -0.7844 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -1.6096 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -1.6194 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 -0.4631 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 1.6566 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 3.0172 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 2.8944 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 -1.7265 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -0.5405 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -2.9517 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -0.0229 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -3.8415 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 -3.5338 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 0.7356 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -0.1380 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -1.1901 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0284 -0.6585 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -2.5245 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -1.3415 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 0.3955 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 3.9894 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 3.7733 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -1.3590 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -1.0979 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 2.6349 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -3.4942 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 2.4367 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -4.0426 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -4.7938 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -3.3813 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -4.3281 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -3.9815 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -2.8272 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 0.5548 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0092 0.4385 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 1.8107 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -0.6804 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.8561 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 -0.6758 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 12 2 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 14 21 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 70692085 > 0.8 > 3 41 28 12 16 22 25 17 35 42 15 21 24 43 26 8 13 36 6 9 39 34 31 10 40 4 19 38 33 27 32 37 29 5 11 18 23 1 20 30 14 7 2 > 36 1 -0.17 10 0.08 11 -0.14 12 0.4 13 0.08 14 0.28 15 -0.15 16 0.08 17 0.28 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.29 22 -0.29 23 -0.28 24 -0.28 25 0.14 26 0.14 27 0.14 28 0.14 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 40 0.45 5 -0.53 6 0.09 7 0.08 8 0.09 9 -0.14 > 4 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 23 25 26 hydrophobe 3 24 27 28 hydrophobe 6 1 6 7 8 10 12 rings 6 6 10 11 13 15 16 rings 6 7 8 9 18 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 57 > 0436ACF500000003 > 74.4796 > 50.803 > 10 15 18260554403124963064 10411042 1 18050289464438683635 10616163 171 18411709785470055919 10675989 125 15243972109624474318 10906281 52 18042427788885316844 11135609 187 18120082889637051549 11578080 2 17631727296419153545 11607047 403 16549160439311290242 12403260 363 18262518212343295796 12553582 1 18194406821699396627 128238 76 18408601496479108420 12838862 33 18336252450256012905 13140716 1 18337392742292166416 13583140 156 17775278369945989009 13631057 29 18272085049857755951 13782708 43 18060702793468849182 14429380 30 18192995048115581155 14659021 117 18336539534000992251 14790565 3 17762907567312705993 14844126 61 18410013260661412027 15131766 46 15649907086381605935 15196674 1 18118973481333376445 15250474 111 18408042939570726246 15274700 242 18113892732997224651 16087824 20 18411136910796532485 17349148 13 17967254225875109430 17980427 23 17967542289415938478 18927931 339 18410581720625298535 20028762 73 18271243953991833862 20511986 3 17750225920282331569 21133410 171 17476022177466280567 21236236 1 18411701006245588378 21304303 282 13913699993172724727 23402539 116 18334293180105318758 23559900 14 18412259553678605729 23622692 118 18269551805442977919 25147074 1 18114190782505470092 32027 91 17770230362330852454 335352 9 18408046204347368437 34934 24 18262800657829511059 350125 39 18408889555409250988 3882209 13 17335312301297163750 392239 28 18342742927160249152 397830 11 17774431815540266784 4280585 95 18337661035871794927 4403749 210 18130492133282204298 4616759 239 17988916748109899026 5104073 3 18336277832684707369 5364581 5 18199459034252327592 550186 72 18336827588978915740 57527452 28 15984531343679554215 67856867 119 18261680375877795444 > 546.88 14.11 4.08 1.07 22.06 1.59 -0.12 1.33 -3.81 -6.94 0.89 0.6 0.27 -1.32 > 1186.321 > 299.5 > 2 5 10 $$$$