227044 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 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 19 12 13 11 28 14 30 12 15 16 10 26 27 16 17 15 19 18 19 18 32 33 11 13 20 12 21 22 14 23 24 25 17 29 18 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 10 5 11 13 20 3 1 11 2 10 12 21 3 1 12 1 4 11 22 3 1 13 1 10 14 23 3 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 -1.9097 -1.2079 -4.252 0.3109 -3.9074 1.7507 1.8696 4.1816 4.7547 -3.0698 -1.5885 -0.9669 -3.119 -4.3231 1.5578 0.4799 2.4355 3.7936 3.2099 -3.3732 -1.3093 -0.7919 -3.0676 -4.3247 -5.2581 -3.7243 -3.6574 -1.4489 -0.3515 -5.0314 3.5564 5.7356 4.4678 0.7816 -2.578 2.3256 0.2828 -1.4583 1.6741 -1.2873 -0.6762 1.2448 -1.0292 -1.2369 -0.2854 0.4723 0.9214 -0.1995 1.4086 0.677 0.4075 -1.4449 -1.5867 -0.9742 -0.7705 1.0448 0.4551 0.6819 -2.4399 -0.9443 -2.8009 1.9916 2.5851 -2.3036 1.0284 2.0546 0.6597 -0.3316 0.9355 0.0142 -1.4301 -0.9687 1.0174 0.5304 -0.7766 -0.3205 -0.5812 0.4388 -0.0583 0.749 0.2971 -0.7489 -0.3207 -0.1843 1.0788 0.575 -1.6087 1.4066 -0.9941 1.7397 0.2337 -1.6351 -2.2742 0.5835 -1.1213 1.4558 1.6438 -0.6623 -1.3097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000376E40000003B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18413101758605984875 11471102 20 17894623782073644894 11578080 2 18051094168925719304 11796584 16 17131564847138571406 12236239 1 18409449185215224281 12500047 106 17846776299775578591 12553582 1 18113894936362159258 12670546 56 18341886424433738661 13760787 5 17894348878365235566 14004511 7 18411699868242486449 14144814 61 18335135410038143642 14178342 30 18192135200194636554 14576447 43 18264198291506100318 15375462 189 18187079533923699088 15442244 35 18336261262821600312 16752209 62 18131060572030289487 16945 1 17894909663613058604 18186145 218 16950000322721295642 18785283 64 15938126463148705636 19422 9 18407757053567656843 200 152 18337382850987570327 20279233 1 15769776853485574813 20281475 54 18408595955454591818 20645477 70 17676753310709301050 21267235 1 18335989743542535306 23184049 59 18261115123509945713 23402539 116 18131348605036835309 23402655 69 18335420153611677652 23557571 272 16917356956680399341 23559900 14 17417820496053534452 23598291 2 18408315575457255751 34797466 226 17202213004814391548 34934 24 18335140912392474692 474 4 17824265019347794564 5104073 3 18334574659403345416 573450 72 18271799116657097115 6992083 37 18334012804782550541 74978 22 18337106894563676535 77492 1 18410008844833365227 7832392 63 18409731798205456424 84936 182 18051136083833314288 90525 40 18341050799976232879 9862522 239 18120085083911535621 9981440 41 17326893383617796272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.52 8.85 2.02 1.04 0.13 0.21 0.03 -1.76 -0.49 -0.89 0.09 -0.28 0.06 -2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.154 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 59 94 4 118 73 32 25 5 108 81 125 82 116 85 114 54 62 70 48 27 110 76 99 55 18 124 119 89 84 97 38 33 126 19 1 58 43 23 87 103 79 7 13 20 112 75 95 29 50 121 36 53 21 115 96 28 123 72 101 39 91 17 42 106 90 35 37 2 120 57 31 3 44 56 34 64 16 45 26 68 66 69 61 74 71 102 60 77 12 8 63 49 88 65 83 51 40 78 67 98 122 11 80 24 6 41 52 104 105 100 111 10 92 107 15 113 9 86 14 30 93 22 109 117 47 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.36 27 0.36 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 cation 1 9 donor 3 4 6 16 cation 3 4 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 0 4 0 0 0 0 1 3