5161 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 6 11 9 28 11 19 29 19 8 10 9 11 13 12 19 16 14 20 15 21 17 22 15 23 24 18 25 18 26 27 1 1 1 1 2 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 0.2525 -2.4767 -0.1638 2.4555 0.8589 1.614 -1.9674 2.3773 -2.8761 2.1404 -0.5673 3.7341 -2.396 3.4972 4.2941 -4.2135 -3.7333 -4.6421 1.8123 1.521 4.3836 -1.717 3.9334 5.3511 -4.9327 -4.0683 -5.6836 -3.2423 2.0681 0.6356 -1.2461 0.2074 -2.7753 -1.9104 0.6985 0.3277 -0.4472 -0.4817 1.9243 0.3787 -0.364 1.1037 2.0075 0.8633 -0.5149 1.0704 0.2612 -1.7387 2.8153 -1.2347 1.7561 2.9633 0.9292 -1.1403 1.6772 0.2363 -1.7374 -3.6409 0.5695 -1.8665 -1.6843 0.0727 1.44 0.2607 -0.1292 0.3098 -0.8111 -0.0862 -0.5265 -0.003 0.9478 -0.3991 -0.3574 -0.4161 1.3428 0.6608 0.6752 -0.118 0.0324 1.4906 -0.6743 -0.5982 -0.9383 2.179 0.9679 -2.2106 0.324 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000142900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.8102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18202001079276127799 10980938 120 18409445869358092440 11471102 20 18334296470250825048 11796584 16 15913341165130422308 12107183 9 17692821389280736257 12236239 1 18202285814132742896 12670546 56 18131626790253284873 13167823 11 18272373079022618813 13296908 3 16805600343964415413 13533116 47 18412260615405491627 13538477 17 17917422155295908509 13583140 156 18335708252171867793 13760787 19 18272934942417931565 14251717 144 18334010588426509770 14252887 29 17385450903390566961 14289901 80 18410011014045304409 14386348 63 16732706038873631433 15279307 12 18343299296838631175 15375358 24 16877655773460171421 15375462 189 18342455919832715465 15669948 3 17632290211928368333 16752209 62 17346302813743333767 1813 80 18053672365311606374 18186145 218 18335138726243578140 19050596 39 18342174479200029201 19422 9 18273495675920210892 201361 129 18412831269839028496 20233049 118 16988844960360604696 20279233 1 16587743135864776537 204376 136 17968944226739207364 20645477 70 18261379015012106503 21427221 339 17984997993952325369 21618674 53 18129955571212275937 22445834 79 18342172241764615427 2255824 54 18409730707442200652 22854114 59 18114183055189430024 23493267 7 17346889952583287615 23557571 272 15285631054342445495 23566358 27 18410864222188987214 23598291 2 18270962332505329177 25 1 18334580170131195992 2637199 183 18272661164054368054 3060560 45 18261391187302610916 4340502 62 18187376454114541763 458136 41 18187654613133828306 474 4 18264209278190815700 633830 44 18340214088960215492 7097593 13 18200029508798059475 77492 1 18273491277784197777 81228 2 14474388431822940013 8272917 22 18337959999686010657 9981440 41 16906916226118264776 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 361.66 8.64 2.01 1.24 3.29 0.8 -0.21 -1.47 0.27 -1.97 0.3 0.89 0.23 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 791.082 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 67 100 120 83 66 73 8 61 96 26 58 59 65 99 79 121 116 95 49 50 29 104 52 69 119 24 90 110 71 106 103 23 45 60 42 57 98 70 43 21 114 86 122 5 101 17 28 89 47 115 93 107 27 30 74 56 19 31 113 14 68 53 77 55 94 105 82 44 2 97 102 72 51 25 62 81 118 3 40 75 54 117 63 37 12 38 64 88 7 87 39 76 32 92 48 34 109 6 112 33 84 16 4 46 22 41 11 20 85 35 108 18 15 91 13 78 9 10 36 80 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.23 10 -0.15 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.53 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 0.45 29 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.08 7 0.09 8 0.09 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 19 anion 6 6 8 10 12 14 15 rings 6 7 9 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 4