69246494 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 15 16 16 17 17 18 18 20 21 21 21 12 20 13 30 14 31 19 32 20 8 9 11 10 13 16 10 22 12 23 24 14 25 15 17 15 26 18 27 19 28 19 29 21 33 34 35 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 8 6 22 10 24 7 2 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 3.8341 -3.0807 3.7533 -6.7497 4.1403 1.0472 -2.6573 -0.4121 1.7582 -1.2172 1.7175 3.1396 -3.5376 3.0989 3.8099 -3.1522 -4.9129 -4.5275 -5.4078 4.3038 5.0522 -0.8459 1.2743 -0.8224 1.167 4.8864 -2.4838 -5.6008 -4.9071 -3.8379 3.1085 -7.2078 5.9186 5.4024 4.3893 1.2518 0.1205 -3.3983 0.4016 1.7329 -0.9418 0.174 -0.8714 0.2019 0.0949 -2.1515 0.1358 0.1844 -2.2177 -1.074 0.2402 0.2609 0.3163 0.3267 2.005 3.2078 -1.6703 1.1658 0.8805 -3.0464 -1.1264 0.2386 0.2691 0.3686 0.1395 -4.0826 0.3978 2.8891 3.7929 3.8334 0.8106 2.3777 -0.2639 -0.6441 -1.4596 -0.0898 0.0123 -0.2818 0.274 0.2166 -0.2712 0.4564 1.0944 -0.0884 0.2753 -1.2902 0.8737 -1.5108 -0.4287 -0.2777 0.2153 -0.88 0.4052 0.8551 -0.5535 0.4181 -2.1481 1.7158 -2.5276 2.9877 -0.513 0.2138 0.7999 -0.6398 0.818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04209E1E00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17979071588415989814 10554248 39 17702940306798223901 10595046 47 18271801337677259701 10670039 82 16343436028391573041 10912923 1 17847062160457249971 12236239 1 17489303045056786027 12403259 415 17822291237177645639 12616971 3 17988358170533456167 12730499 353 18409736187725336522 13533116 47 18272929397694455659 13631057 29 17983849266727483759 13955234 65 18409166589447631226 14170010 4 18412539887174671082 14251764 38 18265046934173628029 14461889 52 18188490306258551555 14528608 73 18201999962468254661 14774955 27 18337669819021854004 15342168 16 18336545022858095420 15375358 24 17749389265280139571 15961568 22 17095529521495245188 17844677 252 18337674096956831165 1813 80 17770794416217170302 18335252 98 18337673131148722339 19427546 62 18409164450200593494 19784866 34 18270399533356090632 1979834 28 18187083987942416044 200 152 18130498627367980795 20157964 124 18409444778510206767 20369508 70 18042398028930842402 204376 136 18409729590508000131 20612939 158 18342741801889054654 20645477 70 18337105670588057606 21033648 29 17676482826653731661 21033650 10 15697736842822620330 21065201 7 16371013962075690315 23081809 10 17846774088748148773 23532345 1 18409165515378356530 23559900 14 17095532738088138530 239999 70 18186519874031634810 268830 7 18339367357795994217 312423 11 17987808401349220291 474 4 18412824720208873080 5104073 3 18260552233818163587 5281201 14 18263924349901598284 543368 44 17916864741882769193 6025842 7 18413106147999375110 6034566 193 17901393608194388420 6327066 14 18192710279553056524 633830 44 18059027106654179438 90127 26 18114182978322889901 9841814 1 18189049794880048594 9999458 23 18334011675607610950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 14 2.57 1.27 11.19 0.37 0.24 -6.22 -1.35 -7.09 -0.3 1.45 -0.28 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 865.719 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 9 69 72 41 33 99 86 14 34 56 48 98 21 20 6 74 35 80 77 67 96 81 75 93 73 88 2 29 70 84 13 44 30 26 105 49 65 61 79 47 95 97 90 106 87 3 8 83 10 71 101 19 100 78 15 5 12 23 59 42 104 18 89 16 24 32 53 17 37 25 31 4 63 94 1 103 82 43 76 38 50 60 55 85 102 7 92 27 51 91 54 45 58 57 46 22 36 39 64 52 62 68 11 40 66 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.23 10 -0.18 11 -0.15 12 0.08 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.66 21 0.06 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.53 5 -0.57 6 0.03 7 0.03 8 -0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 6 9 11 12 14 15 rings 6 7 13 16 17 18 19 rings 21 0 0 0 1 1 0 0 1 63