91695 -OEChem-03282415163D 55 56 0 1 0 0 0 0 0999 V2000 -4.6077 -1.8432 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 0.4121 0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 1.0753 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 1.7982 -0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6521 -0.6249 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -0.1922 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -1.2912 -1.0383 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8205 -0.8862 1.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3358 2.4821 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 2.8531 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 -2.4318 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 0.0879 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 1.5431 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -1.1063 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -0.1794 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.9068 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.3354 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 0.0400 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 0.4684 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -2.5478 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -0.6276 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -1.2717 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 0.3442 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 1.8161 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 1.0900 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -1.3764 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.2108 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 0.5727 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -0.9330 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 -0.5668 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -1.4631 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 3.2709 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 3.0075 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 2.4023 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 3.3691 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 3.6062 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 -2.9080 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -2.0758 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -3.2114 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8382 -0.4613 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 0.7114 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 0.7535 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 1.0761 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 1.8335 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.4498 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 0.3341 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -2.9406 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -2.5739 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -3.2365 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 0.3829 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 -1.2922 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -0.6036 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -0.3173 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 -1.6761 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -1.9658 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 91695 > 0.8 > 1 85 68 89 24 3 53 84 66 64 87 36 86 17 77 57 52 73 46 80 11 78 60 56 88 79 55 67 76 21 51 44 27 8 71 54 18 59 63 45 58 6 7 34 37 41 62 30 9 32 14 15 43 38 65 69 49 5 13 23 75 83 50 42 33 26 39 22 28 47 74 82 72 25 20 70 81 61 31 48 40 19 12 16 10 2 29 4 35 > 19 1 -0.56 13 -0.14 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 0.27 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 6 0.27 7 0.28 8 0.28 9 0.14 > 6.2 > 6 1 1 acceptor 1 10 hydrophobe 1 2 cation 4 14 20 21 22 hydrophobe 6 1 2 5 6 7 8 rings 6 13 15 16 17 18 19 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0001662F00000001 > 60.3704 > 30.446 > 10042902 136 18272088344176592286 10498660 4 11241962681267640167 10670039 82 10881673594829920334 10928967 22 18412543219246886406 10968037 57 18342455967536291471 11796584 16 18124876751490226550 12107183 9 18270975561632881665 12422481 6 17918000442604255879 12553582 1 18260258672729394593 12596602 18 17060617819752933258 12633257 1 17561368395805332125 12760667 363 18409446973402155269 12892183 10 15554180197984371341 13103583 49 17561092388195382706 13583140 156 14764343864451216671 13690498 29 18262807267990233356 14123255 352 10231751189013397248 1420 369 18410857659425847418 14251751 18 18201718465831948387 14251752 14 17821726101059867053 14251764 30 17968106373404522331 14576447 43 18040442058169216240 14767858 380 17969241039729779164 14848178 96 9223229646252612302 14950920 106 16917061179046128506 15163728 17 13190605106456832275 15188451 53 17203038695091566319 15209294 21 12175609669059362664 15537594 2 18411987948884602014 17780758 139 17632858616020854651 17857418 61 18342172275887230346 1813 80 18337402616137176277 19141452 34 18130788971277824559 193927 3 18186810166422865968 19784866 140 17676207970153195265 20403669 9 18409454665261379390 20645477 70 17749955577855648792 21401589 2 9871465448085955557 21713013 43 16443631306474386777 22393880 68 15574708123230117016 22950370 63 18188218692642653473 235170 7 15719108063179609099 23559900 14 17531815777956128008 2838139 119 11746933196513386190 3004659 81 17676491657048508696 312423 11 18187096052284114652 312425 54 17561365071569749794 312425 83 13624071068321703963 314194 84 18337956791577627184 329604 57 17822016393662088362 3472631 163 8790887376143512115 351380 3 18408325483978430282 3737641 26 18199754639877202286 4098825 35 14201666512509236529 4259306 186 18186522102950414378 44062 13 18189051988880063556 46194498 28 15719686457977709158 463206 1 18409729603198035339 465052 167 18263939867998285555 5104073 3 17702674409577926187 559249 180 18411139091954142633 56633871 153 18272937111498326823 59682541 52 14346059932850867530 6431902 208 18261107453010072314 7064713 232 17418383497320047815 7808743 9 9727625107746595172 7970288 3 18334860571155794419 > 441.9 14.14 2.7 1.57 2.1 0.36 -0.2 -9.99 1.9 -0.73 -1.05 -0.59 -0.41 -0.86 > 895.898 > 260.2 > 2 5 10 $$$$