6236437 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 41 42 43 44 45 46 47 48 49 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 27 12 19 25 49 25 9 13 21 12 20 28 8 11 12 14 29 30 15 16 11 17 18 31 22 32 33 25 34 35 17 36 18 37 38 39 20 23 24 40 41 42 28 43 44 26 45 27 46 27 47 48 1 1 1 1 2 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 8 12 11 10 31 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 41 42 43 44 45 46 47 48 49 3.8442 0.4421 -0.3341 -5.019 3.3784 -7.7881 1.4105 0.7736 -3.6174 -0.8597 0.6018 2.8317 -5.885 0.9554 -2.7932 -3.0549 -1.4065 -1.6683 5.2055 4.7564 -5.6129 -6.2073 6.5724 5.7113 0.2841 7.4963 7.0736 -7.0909 1.191 -0.2978 1.0279 -6.8307 -5.5132 2.0142 0.5085 -3.1815 -3.6356 -0.7745 -1.2412 -5.3203 -5.335 -6.7077 -5.2852 -6.6847 6.9098 5.392 8.5592 7.8068 0.0035 0.6174 4.6534 3.5975 -1.4365 -0.9923 1.3374 -0.1458 1.1316 -1.3737 -1.2511 -1.1861 -0.2639 -0.9941 2.3295 -1.7893 -0.8963 -1.7278 -0.8347 -0.0187 -0.8634 -1.9313 0.4901 0.2131 -1.4974 3.5677 -0.4266 -1.2712 0.9625 1.3605 1.0128 -2.1097 -1.5528 -1.2528 2.5656 2.1105 -2.1688 -0.5393 -2.0546 -0.4565 -1.317 -2.9754 -1.8999 1.0829 0.6795 0.8711 -2.1592 -0.2609 -1.7601 5.4478 1.1576 -0.3129 1.5397 0.5829 -0.8031 -2.2797 0.3308 0.8687 0.4427 0.1679 0.0224 0.1191 -0.4922 -0.0633 1.4884 -0.7411 1.3502 -0.8792 0.3119 -0.7077 1.8091 -0.355 0.5347 -1.5321 0.4828 -0.2954 -1.3159 -1.4312 1.8583 1.0643 -0.3677 -0.4354 -1.4902 -0.2074 -1.04 2.4283 -1.5838 2.1719 -1.8044 2.6679 1.9909 1.765 -0.3646 0.6142 1.3295 -2.3323 -0.14 -1.9515 0.0597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005F291500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17603862274642146919 10299344 5 15936410056635988074 11524674 6 7925908171130913833 11545043 162 17822856502440485379 11578080 2 14563962337582796524 11646440 116 18338529615734962314 12166972 35 17894919572276632212 12236239 1 16559039293747633474 12516196 113 18411706517026278378 12788726 201 18261672580622234762 13673619 4 17895765118072201227 13782708 43 17897737688977177331 14251764 18 15985107422846792558 14294032 229 17532651231016292124 14931854 50 18265602214022002861 15021287 119 18201722911782788071 15131766 46 15409180020162046704 15183329 4 17917709076407552303 15198563 99 18338525131963711516 15849732 13 17846498153498846959 16087824 20 18267587914895118521 16992727 255 18040998371918877941 1813 80 18058471905417586332 18365409 1 18124322601514572533 20238998 120 18343865528643452200 21279426 13 18335137618184239589 21521721 280 11530483328663015278 21641784 216 18265638566709715820 21709351 56 18342451595645102423 21792961 116 18334577897729941190 22224240 67 8142083156731426615 23175994 123 18337398239486113762 23522609 53 15719690783025984151 23559900 14 18270682107438390531 23576562 1 18267293413002167559 249057 3 18201433714697576551 283562 15 18339369561330507674 3004659 81 18113623417457315942 3009799 131 18411981368857307562 3633792 109 17275104998869716703 4144715 1 18190747637979395619 4340502 62 8070031064841926226 437815 12 18412825798240759893 46939830 39 17894636958965699629 5265222 85 17459485518267755290 5969126 39 18272373040705646788 59755656 215 18410294688151168062 6009941 240 17967818245048638467 6086070 43 18336249224814480811 6371380 46 18187639232871791787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 20.15 3.26 1.55 3.28 5.44 0.14 -5.45 8.87 1.32 -0.75 1.6 -0.12 3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 71 73 30 86 38 39 57 68 44 74 49 36 77 66 64 28 67 88 72 58 59 61 43 51 84 7 81 22 79 12 69 29 52 70 75 60 41 32 9 82 78 80 63 18 42 47 50 11 85 56 54 37 89 21 10 34 17 40 83 62 16 6 24 55 48 19 33 14 65 46 2 31 23 25 45 27 20 87 4 35 8 53 26 76 15 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.37 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.04 2 -0.65 20 0.23 21 0.37 22 0.2 23 -0.15 24 -0.15 25 0.66 26 -0.15 27 -0.15 28 0.36 3 -0.57 31 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 -0.56 7 -0.09 8 0.14 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 25 anion 5 1 5 12 19 20 rings 6 19 20 23 24 26 27 rings 6 9 10 15 16 17 18 rings 28 0 0 0 1 1 0 0 1 1