73604002 -OEChem-04262410273D 58 61 0 1 0 0 0 0 0999 V2000 -2.0114 2.8635 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 1.8251 -0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -0.3207 0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -3.0649 -0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -0.0240 2.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.1177 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.2830 -0.8217 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8898 0.4765 0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8866 -0.6922 -0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0559 0.9479 -0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5070 1.3598 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 1.7219 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0584 2.1182 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.6803 -0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4333 -1.4565 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -0.5885 -0.8226 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4233 0.1012 -0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6069 -1.9423 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -0.0619 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -1.0815 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 0.0011 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -1.7764 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.7001 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 2.0496 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 2.3833 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 -1.1988 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.9167 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -1.3032 2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -1.0280 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 0.6078 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.5135 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 2.9831 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 2.4851 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.7922 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -2.2876 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -1.8476 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -0.4813 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 0.3826 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -1.9629 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -0.8679 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 0.9789 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.7538 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -0.0381 -2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 -1.6649 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -2.7018 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 2.8803 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 1.3741 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 2.4681 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 2.5169 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 2.0590 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 3.3720 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 3.5783 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 1.8393 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -1.6275 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -1.1936 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -0.4116 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -1.7794 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 -2.0153 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 53 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 27 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 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 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 73604002 > 0.8 > 2 3 1 > 23 1 -0.68 12 0.28 14 0.28 16 0.14 17 0.28 18 0.45 19 0.49 2 -0.68 22 0.06 23 -0.12 26 -0.3 27 0.66 28 0.06 3 -0.43 4 -0.57 5 -0.57 52 0.4 53 0.4 54 0.15 55 0.15 6 -0.57 8 0.06 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 11 24 25 hydrophobe 6 7 10 11 15 17 20 rings 6 7 8 9 10 12 13 rings 8 8 9 14 16 18 19 22 23 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 2 > 04631BA200000002 > 106.9915 > 55.874 > 10759866 29 18043822089656449460 11132069 177 17775006777810365359 11578080 2 17969197050132142140 11961588 58 12535350035434938369 12173636 292 16414931772562297839 12236239 1 18040999514875413678 12403814 3 18336551633355998229 12422481 6 18130520625763047537 12553582 1 18130238141290005245 12633257 1 18271811249923916402 12788726 201 18271258178432595744 13140716 1 18270121356402664106 13224815 77 17846222193107143748 13533116 47 17313108591728354667 13583140 156 17531253910513345692 14081887 123 17846213332758170394 14178342 30 18126574418317228816 14910302 57 16081365310286801659 15788980 27 18408318887056122742 16728300 4 17969206851025933019 16945 1 18201450176420810172 17349148 13 18343295989919229862 17980427 23 17203324563187006065 1813 80 17894636911999958126 20715895 44 18193830449773001413 21033648 29 16916206786040020026 21033650 10 13623518031326569908 21756936 100 13973382679062464970 22182313 1 17986683571026417277 23402539 116 18202273702377436735 23559900 14 18059582326220512318 2748010 2 17838356093706463461 312423 11 18260562125059377612 392239 28 16773790420227150314 5104073 3 18198909286959470883 7064713 232 17703799101860252683 > 541.01 9.56 2.58 1.91 5.15 0.67 0.4 -3.57 4.09 0.23 -0.05 0.43 -0.28 -1.15 > 1167.594 > 291.7 > 2 5 10 $$$$