857537 -OEChem-04262400533D 48 49 0 0 0 0 0 0 0999 V2000 -1.5516 -0.1086 -0.7565 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 0.1824 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -2.1217 -1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 0.5039 -0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 -0.9762 1.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -1.1893 0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.6716 0.4608 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 0.6343 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 0.0424 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 1.6113 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3580 0.5573 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4670 0.0316 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -0.2972 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 2.9322 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.4506 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -1.4690 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -0.4564 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 0.3783 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -1.0760 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 -0.0263 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 0.5934 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -0.8610 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 1.4418 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 1.7948 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 1.7074 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 1.4075 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.6606 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5479 -0.4829 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3214 1.0729 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 1.0279 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9812 0.1255 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4350 0.5409 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6493 -1.0341 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 3.1633 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 3.7475 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 2.9146 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -1.3138 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -2.4164 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -0.1813 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.8627 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -1.7357 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 1.2278 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -1.3461 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 1.3707 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8085 2.2472 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 2.7523 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 1.0204 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 1.8559 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 13 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 857537 > 1 > 1 26 54 27 17 2 37 13 48 67 34 3 68 56 45 23 18 36 66 21 31 61 35 7 52 30 32 64 29 53 16 20 55 25 58 43 41 9 24 33 65 63 62 57 69 60 46 47 50 19 42 10 8 38 15 28 4 49 11 59 44 51 6 5 12 39 22 40 14 > 25 1 -0.29 10 0.26 13 0.24 15 0.29 16 0.57 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.28 3 -0.57 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.55 8 0.18 9 0.01 > 9 > 8 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 5 9 cation 3 4 6 13 cation 3 8 11 12 hydrophobe 5 4 5 6 9 13 rings 6 17 18 19 20 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000D15C100000001 > 51.8631 > 43.178 > 10 15 18260546736280882602 10369192 42 18272369775944946485 106641 1 17313106375261323161 11315181 36 17313104151291417429 12236239 1 16272206371637290483 12596602 18 16805598127492674921 13073987 5 17822853065865105699 13177829 20 16588025731759392416 13668630 136 12607406602727781756 14933364 13 18343302565308379530 15183329 4 15051737486431613478 15188451 53 9511469922868099510 15690457 1 13262681465059300633 15716309 27 12324242771461143418 1577012 14 15985115076230646595 20281389 69 18334293154704591728 21033648 29 18271792523718878232 21150785 3 16559030501732787623 22224240 67 18113616798095542010 29717793 49 13973970930937122400 3663271 9 17167856448763645480 4073 2 18341336659946299615 5104073 3 17897726462306315275 5758199 1 18343866615042837211 59682541 35 18187369861017852593 636775 72 18262235522387544261 9953998 17 17022902384343590506 > 466.1 25.23 1.91 1.21 14.17 0.83 0.1 12.44 2.63 0.09 -0.55 -0.88 0.06 1.22 > 945.502 > 275.4 > 2 5 10 $$$$