91779 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 2 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 41 42 43 44 45 4.9717 1.9226 5.931 4.2949 2.6672 1.891 -0.671 -4.8209 -6.5527 1.5413 0.3085 -1.9926 -3.3994 -4.2798 3.7745 5.8093 2.4955 4.0949 6.8972 3.1401 1.8894 -0.8091 -3.2955 -4.6555 -5.5089 -5.7592 -3.6486 -6.236 6.2419 5.077 5.0825 6.4848 7.6443 7.4075 3.3678 0.1233 1.1093 -1.9404 -6.7566 -3.9444 -2.9391 -3.1802 -5.8038 -5.5632 -7.1664 -0.3442 0.8668 -1.4237 -0.198 2.1089 -0.1074 -0.8056 -2.6567 1.5139 -0.0136 1.2527 0.9865 -0.8525 1.2676 -0.4582 1.1922 0.0551 -1.0825 1.4533 -1.1728 -0.6275 0.3585 0.437 -1.344 0.711 -0.602 -3.373 2.8582 1.1263 2.0011 -1.4986 1.5202 0.6532 2.3956 -1.6533 2.2241 -0.6712 1.9638 -1.0229 -4.3956 -3.4226 -2.9289 3.3893 2.8957 3.3636 -0.5169 -0.8248 -0.327 -1.7991 -1.0014 -1.9096 -0.8432 -0.7913 0.6502 1.5589 -0.3903 -0.1402 -0.472 0.261 0.7463 -0.1965 0.6036 1.9469 -1.2142 2.9536 2.712 -0.4878 -0.1156 -0.4373 0.2732 -0.0691 -1.1618 0.9921 0.8067 -0.2096 2.1236 -2.226 -1.2105 -0.9923 3.8982 -0.1106 3.4649 0.1339 -0.0502 -1.4141 -0.3289 -2.0466 0.1373 1.8554 1.2676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001668300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.94 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17989199361416537387 10673678 19 17630892801833944776 10763959 59 15626503878215721632 11045977 3 17275098440617932851 11135926 11 16877656868761540378 11545043 162 17632294605579996939 11796584 16 18060422395800695662 12236239 1 18334014982004136084 12403259 415 17132109173596630387 12596602 18 18408605872481473864 12616971 3 17821999879222899515 12788726 201 18189616051446701801 13782708 43 16916778652055956271 14840074 17 17530963566735585135 15183329 4 18333726910537686885 15348495 7 17560792273356246787 15537594 2 17894347765889669147 16994733 274 18270116950578978912 18681886 176 18271525415750715668 19319366 153 17095516310465921146 20511986 3 18113606889922124509 20554085 129 17916012470796136233 20645477 70 15791728581501043760 21033648 29 17203314620458710483 21315763 178 17894347778379016629 21521721 280 17240773912782481884 21623969 137 15574432124389546910 21792961 116 16343436007929372004 220451 1 18260829293256977345 22224240 67 17240762934940992708 23516275 137 18119552975675454826 23522609 53 18115610182775745381 23559900 14 17988925591416080705 24771293 8 18042403698709913388 314194 84 17385996239477353587 351380 3 18040991830604064275 4073 2 18188778386836609264 4340502 62 16805326600371949392 508706 21 17632003269474790079 5104073 3 18409730703410913105 5265222 85 17773318044563097982 5758199 1 17749113322548866828 602551 16 18200584899640993627 70251023 43 17534058572220127514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.94 17.89 2.4 1.99 8.08 0.58 1.27 -3.91 -0.98 3.36 -0.33 -2.28 0.87 -4.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 70 89 100 33 59 87 36 30 69 96 66 78 23 102 47 35 129 60 121 114 50 81 95 93 55 118 41 67 5 126 19 58 27 53 123 56 110 94 3 85 117 92 21 74 37 125 39 82 111 77 130 98 112 84 34 15 105 113 20 131 64 103 68 57 122 72 107 119 101 86 31 115 14 52 6 108 90 9 99 48 7 29 49 12 76 11 104 128 63 42 79 43 16 26 120 46 124 62 40 80 106 132 83 18 54 44 65 4 17 61 32 2 45 28 116 25 51 91 71 88 10 8 97 24 22 38 13 75 73 109 127 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 1.2 10 -0.62 11 -0.79 12 -0.55 13 -0.62 14 -0.62 15 -0.01 16 0.11 17 0.3 18 -0.15 2 1.45 20 -0.15 21 0.16 22 0.87 23 0.74 24 0.39 25 0.39 26 -0.15 27 0.28 28 0.28 3 -0.65 31 0.15 35 0.15 36 0.42 37 0.15 38 0.37 39 0.15 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 acceptor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 10 15 17 18 20 21 rings 6 13 14 23 24 25 26 rings 28 0 0 0 0 0 0 0 1 5