8447 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 16 16 16 16 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 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 17 17 18 18 19 20 7 15 8 16 4 15 16 9 15 10 16 9 11 10 12 13 14 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 1.7014 -1.709 0.4175 -0.4262 2.5924 -2.5911 3.1078 -3.1084 3.4359 -3.4323 3.8661 -3.8651 4.5634 -4.5537 1.6512 -1.6681 4.977 -4.97 5.3228 -5.3115 3.602 -3.6043 4.8425 -4.8294 5.5775 -5.5691 6.1902 -6.1742 -0.1662 -0.1466 2.4964 2.512 1.4333 1.4326 -0.6561 -0.6482 0.3319 0.3296 -1.8302 -1.8226 0.1355 0.1225 1.278 1.2761 -1.9998 -2.003 -1.0309 -1.0443 -2.5908 -2.5754 0.8858 0.8648 -2.9015 -2.905 -1.1802 -1.2018 1.6213 -1.633 0.9454 -0.9391 -0.1952 0.2055 0.7525 -0.7596 -0.1808 0.1857 0.887 -0.9008 -1.0074 1.0179 0.7063 -0.7015 0.0568 -0.0648 -0.8788 0.8827 1.6152 -1.6383 -1.7418 1.7616 0.1446 -0.1576 -1.516 1.5243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.2903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.592 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 12107788480142636614 10928967 22 18338785771468499534 11089746 13 8934999261774508816 11135609 12 17702392741528381078 11991303 11 17606107382966020133 12107183 9 18200325329525072425 12553582 1 18410844465011897025 12596602 18 17346318240738671803 12633257 1 16200429203981528445 12714826 92 18339914909827896428 13103583 49 17917443011931443913 13533116 47 18054786450100507787 13914758 101 18060695088481356885 14123255 352 9439400233215945802 14251731 5 18410852165888421157 14251764 30 18410859862475421639 14341114 176 18271530900581941931 14420673 8 18201449029986509903 14480069 147 17677616349938134354 14576447 43 18260268521653731002 14767858 380 18041858289381115484 15061688 2 9223231844833055017 15188451 53 16415184729172415503 15238133 3 12103841281160538874 15239191 94 18411410717805874377 15537594 2 18409173211643421698 16110190 28 17989484156270793638 16991981 162 16155094003127273789 17780758 139 17775002345325020945 17834072 32 9439398051541416458 1813 80 18408895043855073469 19784866 135 18131069286107411712 20291156 8 18410851066377001257 21591331 117 18409457972465084857 21713013 43 17822563932650561012 221357 26 18333731320889058995 22950370 63 18410579482714962216 23379529 103 18341335505095547054 235170 7 15864064356133665991 23559900 14 18336256955586905781 2838139 119 11025800924625029390 312425 83 14274836777897031195 328317 168 11025796500634524165 329604 57 18186523189893911338 341906 21 8502359045420727222 3472631 163 8141819282926587387 351380 3 18410577287981548614 3737641 26 18270967813042556174 4259306 186 18186518808525914495 44062 13 18189892007136774524 46194498 28 16878227596552373973 465052 167 18270407204035682551 57724786 102 12966846888001773362 7097593 13 17629471158535985345 7970288 3 18410853265400731015 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.03 12.64 2.56 1.41 0.11 0.71 0 -9.48 -0.02 -0.01 0 -0.02 0.04 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 874.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 90 56 16 72 108 85 18 80 99 9 97 65 91 39 14 54 37 88 96 98 47 102 57 92 89 17 53 74 15 95 87 28 103 27 8 100 21 79 84 13 93 49 73 45 6 61 68 44 101 48 69 43 7 77 109 40 31 82 2 75 63 67 106 33 5 71 107 86 52 94 3 11 58 10 83 104 70 4 41 12 105 19 42 35 62 51 36 34 29 20 50 59 64 32 25 76 60 46 66 26 81 38 30 22 23 55 24 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.23 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.43 16 0.43 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.06 4 -0.06 5 -0.57 6 -0.57 7 0.04 8 0.04 9 0.23 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 6 1 5 acceptor 1 6 acceptor 5 1 5 7 9 15 rings 5 2 6 8 10 16 rings 6 7 9 11 13 17 19 rings 6 8 10 12 14 18 20 rings 20 0 0 0 0 0 0 0 1 1