60204154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 15 16 16 16 18 18 18 13 17 13 14 40 14 17 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 16 17 33 34 18 35 36 37 38 39 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -3.7245 -2.5178 8.6228 7.6282 -5.1243 2.4486 1.1571 3.7102 -0.0804 5.0056 -1.3834 6.253 -2.592 7.5414 -6.0423 -7.4255 -4.9279 -8.5489 2.464 2.4622 1.1587 1.1136 3.6737 3.7205 -0.0392 -0.0623 4.9994 5.0452 -1.4365 -1.4232 6.2739 6.2259 -5.9475 -5.9114 -7.5508 -7.5158 -8.5117 -8.4777 -9.5214 9.4617 0.3752 -1.6096 0.7683 -1.2712 -1.4777 -0.1977 0.6234 0.6717 -0.277 -0.1453 0.5167 0.7393 -0.3881 -0.0512 0.7497 0.1088 -0.2697 1.1346 -0.851 -0.8517 1.3059 1.2416 1.3563 1.2934 -0.8836 -0.9804 -0.7646 -0.8374 1.1121 1.1884 1.3432 1.41 1.3304 1.4216 -0.5882 -0.4856 1.7194 1.8246 0.6348 0.2624 -0.0293 0.0177 -0.1181 -0.0461 -0.0124 0.0898 0.0836 0.0864 0.0134 0.0169 0.0409 0.0209 -0.0041 -0.0419 -0.0587 0.0057 -0.031 -0.0337 -0.7915 0.9704 -0.7748 0.9883 -0.7701 0.99 -0.9003 0.8557 -0.8887 0.8674 0.9591 -0.8238 0.9349 -0.8454 -0.9832 0.7971 -0.8319 0.9231 -0.9582 0.8131 0.0147 -0.1694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396A47A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.8764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18186801378998906066 11315181 36 18060424642046966401 12091667 2 18040435503764246985 13885169 127 18412545388136331169 13964095 4 18410855456244781065 14123256 10 18410575080373399360 14251764 18 17489872613438460714 14251764 46 18410856559639796068 14428016 248 16370733616865231060 17834076 25 18410573993741392224 18006028 8 17275103929232936880 18335252 98 10881397621453082337 20621476 8 18187363211960104612 21150785 3 13686296877024188181 21304253 13 18407759253161248645 220451 1 16298379188688605331 22224240 67 13110962024559204788 23035841 295 18260264157793040962 232437 2 18413389843764145975 23402539 116 18201715181046915965 23521765 1 18341894090892216264 23559900 14 18271518818401426513 246663 6 11818996275250892277 28498 318 18343865494187826070 335352 9 18413106182121567733 33684 2 18413670206043484177 5283156 175 18334576824509869368 59567204 34 18201158746844797945 59682541 35 7997962475350402861 59755656 520 17385720330937046722 67123 10 18410856581547305164 8209 1 18342175565890045420 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.08 28.8 1.13 0.59 13.16 0.25 0 -4.29 0.88 -0.56 0 -0.02 -0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 645.097 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 15 4 65 75 34 61 31 27 48 12 79 51 71 63 10 17 59 18 67 72 8 47 49 6 9 45 41 19 53 78 7 50 29 44 30 26 43 20 14 60 56 58 52 54 5 37 33 66 35 62 25 74 46 68 36 21 70 55 73 13 16 28 32 24 39 64 57 69 2 40 3 38 11 77 22 42 76 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.3 11 0.06 12 0.06 13 0.66 14 0.66 15 0.06 17 0.66 2 -0.57 3 -0.65 4 -0.57 40 0.5 5 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 14 anion 18 0 0 0 0 0 0 0 1 1