49789999 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 17 9 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 17 20 6 32 8 10 24 8 13 7 8 23 9 11 14 15 12 13 16 25 18 19 26 17 27 28 29 30 17 31 20 33 21 34 22 22 35 36 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 6 3 7 8 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 34 35 36 6.437 -5.7422 1.8455 -0.8565 0.2536 1.4833 2.7352 0.3204 2.9982 -1.7293 3.6167 -3.0818 -1.0216 4.143 2.0679 4.7615 5.0246 -3.7716 -3.6997 -5.0794 -5.0075 -5.6975 1.2163 -1.0364 3.4259 -1.3574 4.3511 1.0526 2.0605 2.3735 5.4384 1.0584 -3.3221 -3.182 -5.4885 -6.7156 1.5073 0.74 -2.2461 -0.3734 -1.5832 -0.9483 -0.3095 -0.9887 1.0506 -0.5893 -1.1076 -0.0881 -1.3381 1.6123 1.9253 -0.5458 0.8142 0.087 0.2217 0.5718 0.7064 0.8814 -0.3892 0.154 -2.1669 -1.7204 2.6724 1.8784 1.6435 2.9767 -1.1792 -2.6079 -0.1549 0.1 0.949 1.259 -1.2807 1.8719 1.6802 0.5737 -0.9215 1.1548 0.5464 0.249 0.7101 -0.4553 -0.1828 -0.4677 -1.3659 0.145 1.4843 -0.7479 -0.584 0.732 -1.6793 0.7201 -1.6912 -0.4915 2.0582 1.4182 -0.3322 -2.3195 0.2714 1.0792 2.5421 1.4365 -1.3154 2.1228 1.6916 -2.6276 -2.6342 -0.5004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BC2F00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.4411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16805326625714725588 10165383 225 17821733849354708366 10319926 262 15213839529470771024 10447042 23 8574710191587931754 10613725 11 16773801389457254492 10670039 82 17274825723164253377 11595378 159 14924212790620883597 11796584 16 14979958068893535788 12363563 72 12607412143156660754 12596602 18 15574712495301661173 12670543 26 16200439052367775622 12730499 353 17967820427198155362 12954195 1 14404638562504923827 13544653 18 8430322354608957163 13583140 156 18187640319646379675 13955234 65 17459179699627200186 14251751 18 12319444524345625973 14251752 14 16271934783200398780 14341114 176 17530969055323461493 14341114 328 13839988824273314142 14528608 73 18272077314869017301 14787075 74 12251905901580413396 14840074 17 18413388731331005357 14848160 23 11671780464031267532 14848178 5 10159698010170480701 14849402 71 13840561713319331086 14863182 85 11819272205562059216 15081414 286 18334580144303928948 15183329 4 17632861918982742852 15210252 30 18260545675857451772 15575132 122 18342176618716806509 15788980 27 12751231515317683141 15880784 105 14707201085208956305 17349148 13 9007058006156868319 17857418 61 12035451649169884357 19377110 9 13262396661277220012 193927 3 10447654646649874140 19784866 240 12175628399168738286 200 152 9511464428866690023 20369508 70 13830123997327662366 21033648 144 18200578302544710501 21033648 29 18041545980370202981 21033650 10 15624846944478746248 21065201 7 15338538502068320927 21304304 249 9943532908044167580 21315764 119 15410626852077074149 22061861 79 12463566283884604197 221357 26 18202560661880249556 22224240 67 16660647392236504219 23402655 69 18272932765175383206 23559900 14 13614227196626873955 2637199 183 18201999936645612394 2838139 119 18413101771338178852 29717793 49 16271935921942017980 3004659 81 15698002938148723404 3009799 131 17203613718525123288 32948 21 15841831140303732787 3298306 158 14333408939314256605 392239 28 12829487086603507380 44062 13 14404892639822092949 4990 188 14476953493745270951 542803 24 18343862200016533663 5718773 13 12319193771934771588 633830 44 17917982889262554495 6442390 28 17313107466526408482 7808743 9 17604148250449048076 8988823 20 7853564704133178166 960060 61 16272209712905452164 9689198 14 16950291732569461012 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.51 14.69 1.73 1.63 4 0.07 0.03 -7.49 -3.78 -1.66 0.31 0.79 -0.08 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 936.919 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.7 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 9 83 114 39 49 96 52 141 155 106 144 105 81 78 142 99 18 69 160 126 128 151 57 97 122 84 46 143 19 79 132 127 161 10 133 117 34 111 30 71 154 45 138 107 109 82 110 32 35 140 113 98 89 55 94 120 4 43 130 159 149 12 62 88 146 108 44 131 17 93 136 47 121 119 56 100 156 38 63 123 74 61 3 11 124 137 37 40 75 64 23 134 33 152 80 42 87 29 158 60 145 41 67 95 36 150 115 153 139 31 16 104 76 51 28 101 1 48 90 70 24 118 135 116 27 22 2 53 91 50 77 5 129 26 112 66 125 73 25 148 65 14 86 157 59 15 21 85 92 72 147 8 58 20 13 7 103 102 68 54 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.2 11 -0.15 12 0.05 13 0.08 14 -0.15 15 0.14 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 -0.15 22 -0.15 24 0.27 25 0.15 26 0.15 27 0.15 3 -0.68 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 -0.57 6 0.6 7 -0.14 8 0.01 9 -0.14 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 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 5 4 5 8 10 13 rings 6 12 18 19 20 21 22 rings 6 7 9 11 14 16 17 rings 22 1 0 1 0 0 0 0 1 2