24154435 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 16 7 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 10 5 6 9 7 8 10 10 13 33 7 22 23 8 24 25 26 27 28 29 11 30 31 12 32 14 34 15 35 36 16 17 21 37 18 38 19 39 20 40 20 41 42 43 44 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 11 9 32 12 14 34 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 37 38 39 40 41 42 43 44 3.936 0.0235 2.6041 4.9303 1.2258 0.2176 2.4459 1.4169 -1.1457 3.812 -2.4203 -3.3975 6.3035 -4.6711 7.2144 -4.7844 -5.7645 -5.9908 -6.971 -7.084 8.0991 1.4155 1.0844 -0.6666 0.3716 3.3225 2.3395 1.5355 1.2157 -1.1539 -1.1159 -2.5212 4.7887 -3.27 6.5048 6.4386 7.163 -3.9546 -5.6948 -6.0781 -7.8224 -8.0231 8.7408 8.1991 2.1883 -0.9534 0.2379 0.1222 -1.7506 0.4475 -1.1807 1.0634 -1.525 0.776 -1.1155 -0.4355 0.5339 -0.0265 -0.4488 0.0423 0.2925 0.4295 0.6798 0.7483 -0.1256 -1.772 -2.7863 1.0469 0.5162 -1.7557 -1.289 2.1034 1.0952 -1.2919 -2.6209 -1.4347 -0.6563 -0.1615 0.556 1.5429 -1.4835 -0.1764 0.2435 0.4877 0.9282 1.051 -0.8847 0.8923 -1.236 -0.1943 -0.0499 0.1061 -0.4875 -0.603 0.236 0.1175 -0.8612 -0.3479 -0.1844 -0.8048 -0.1061 -0.1894 0.5513 1.1992 -0.9949 1.7824 -0.4116 0.9771 1.5013 -1.5691 -0.1556 -0.3569 -1.6883 -0.0785 1.3221 -0.1916 1.197 -1.9341 -0.7917 0.849 0.7411 -1.8498 -1.1824 0.2987 0.2213 1.8648 -2.0789 2.8635 -1.0385 1.4312 1.9351 1.8616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0170914300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.8514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821732757736598565 10087517 78 17131839737724883849 10299344 5 13912323473613598392 10670039 82 16773800260534899417 10730089 173 16845576401033997081 11089746 13 17632574976290968785 11315181 36 13398913138148628891 11524674 6 17313105271703168547 12236239 1 17703791397364338591 12596602 18 16660649587529690705 12616971 3 18187643656545532814 12838862 33 18130493159589977993 13631057 29 18200587138337417703 13668630 136 11314030175479440161 14251764 18 18343299275321518638 14344974 204 16661790919080177131 14729087 3 17346878944408067369 15183329 4 17989216944653860308 15348495 7 17386015030286366241 15352257 5 14779260900150808128 15716309 27 15430038768271965763 1577012 14 18335985384730634828 200 152 8862949359991528591 20281389 69 18408601482877288668 20554085 129 16056587743442629910 21095086 128 13984658140677135952 21150785 3 13110960929136581818 21267235 1 11458427925227323471 21774942 28 16558759975023321552 21792961 116 17241311496437104350 23035841 295 13840263693305506384 23198884 109 16415484839980509423 23559900 14 11743829266566721719 246663 6 14851604363148916586 2767999 5 18202847656248183481 2838139 119 18273213110454797801 3009799 131 15913329104535180866 3178227 256 17821447967852237512 328311 84 16805602560510418634 33532 11 14418124098737449520 335352 9 18409727391964468262 34797466 226 13840269183212986790 4340502 62 16877661258297335522 445580 204 17274829030183082627 5104073 3 18190458457973553186 5207 217 11023823989970458436 5385378 56 18271246028202418590 59755656 520 17458340875018021179 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.08 22.83 1.51 1.26 5.54 0.23 0.39 4.32 9.01 1.33 -0.5 -0.89 0.06 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 847.201 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 67 105 22 40 106 95 76 59 35 66 57 52 60 68 19 110 18 63 93 17 47 98 65 100 86 11 114 5 44 82 64 28 53 15 83 34 26 112 21 12 42 97 61 31 43 32 94 24 46 108 77 113 45 8 30 4 29 20 89 13 69 37 80 3 81 56 36 14 50 96 78 84 87 39 104 51 9 10 92 23 90 72 85 79 41 6 55 16 38 74 111 107 109 88 103 7 101 62 25 115 49 70 27 58 48 102 75 54 73 33 71 1 99 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.38 10 0.5 11 -0.29 12 -0.18 13 0.44 14 0.03 15 -0.29 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.3 3 -0.66 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.27 6 0.27 7 0.3 8 0.3 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 21 hydrophobe 1 4 donor 6 14 16 17 18 19 20 rings 6 2 3 5 6 7 8 rings 21 0 0 0 1 0 1 0 1 2