50886747 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 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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 15 16 16 17 17 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 18 19 7 10 11 21 18 20 27 7 8 9 28 29 30 31 35 36 32 33 34 11 13 14 14 15 16 15 37 38 39 17 40 18 27 20 22 23 24 41 42 25 43 26 44 47 48 49 26 45 46 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 16 12 40 17 18 27 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 -3.3643 3.7305 2.0047 -2.0558 -5.0929 5.2822 4.1725 4.7914 5.8162 2.4178 1.5557 -0.2498 1.946 0.2219 0.6122 -1.6407 -2.7376 -2.6461 -2.8549 -2.1671 1.3701 -3.0498 -1.6573 2.0148 -2.5353 -1.8478 -4.0368 6.1027 4.5546 3.3417 5.5797 5.0328 6.6352 6.2014 4.5079 3.9237 2.6079 -0.4398 0.2596 -1.773 0.3023 1.4839 -3.5854 -1.1183 -2.675 -1.4545 1.5542 1.9149 3.0866 -0.432 1.1219 0.3196 -0.1856 3.036 -0.5993 0.365 -1.5723 -1.3668 1.5159 1.1123 2.3321 2.3276 1.5206 2.7356 2.7575 1.9595 0.4887 -1.8792 -1.5453 -0.9476 -3.2138 -2.586 -1.6784 -4.2243 -3.9167 2.555 -0.0158 1.0592 -0.2015 -2.2832 -1.9774 -2.0322 -0.678 -1.0373 -2.1437 2.6562 1.2315 3.3689 3.8388 -0.8255 -1.5338 -3.4614 -2.3568 -5.2641 -4.7161 -2.6593 -1.0991 -1.8155 1.0531 -0.0251 2.007 -1.1559 -0.0769 -0.7162 -1.1441 0.3579 -1.9236 -0.0254 0.9942 -0.0498 -1.0571 0.982 -1.0694 -0.0618 -0.1132 -0.1969 0.2662 -0.9044 2.1679 0.6566 -1.7109 3.3263 -0.1594 -1.3282 -0.0931 -0.2794 -1.902 -1.5868 0.6278 -2.3855 -1.6306 -2.6828 1.269 0.0116 -1.8537 1.795 -1.8798 -0.0336 2.3791 1.2485 1.568 -2.6258 0.1247 -1.9503 3.4738 4.2501 3.1521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308785B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.9648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10369192 42 15051147074752636214 107951 10 17916573379922491683 11578080 2 17749678372350932648 12166972 35 6699219314703985720 12403259 327 14854948939844800391 12553582 1 17908718232699309731 12633257 1 14924770195571175718 12643181 29 18337385063254567206 12788726 201 18265913371480369707 14251751 93 18413388713623303154 14251757 5 18335978752942478626 14279260 333 17845650482418069018 14863182 85 17041486007838745829 14866123 147 18408317779535094959 15484559 13 14321364090348544164 17809404 112 17760971413140131798 17909252 39 18047178662712253716 18603816 31 17605009172364441302 19319366 153 17488462064685131954 20775530 9 18117838798582514710 23379529 103 18263067856625431254 238 59 16839692750583011555 3383291 50 18334579062040566463 340366 18 18271514373047426717 3737641 26 18049713019359583326 4058900 60 17981319316283907517 44062 13 18408595964102646430 463206 1 18268709588448075178 508706 21 18333445447871456863 5265222 85 18336821017415065884 56633871 153 18044924676518304063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.8 9.71 5.01 2.02 10.32 2.39 -1.44 1.85 2.87 -6.02 1.31 1.86 1.43 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 105 18 83 110 102 120 44 6 66 62 82 60 115 38 99 45 21 35 88 116 11 122 109 17 106 95 89 79 108 55 92 101 117 43 77 36 118 52 91 76 75 47 73 121 64 19 41 111 49 9 59 51 32 37 104 71 33 14 3 57 84 50 56 74 25 28 16 30 65 58 27 68 7 4 23 113 54 94 10 114 70 119 67 80 26 123 48 98 78 20 96 29 81 39 90 5 87 103 42 12 69 100 53 40 112 31 2 61 8 24 93 15 86 63 85 46 34 107 97 13 72 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.08 11 0.08 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.36 20 0.23 21 0.28 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.49 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 22 23 25 26 rings 27 0 0 0 1 1 0 0 1 1