60501467 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 8 8 8 7 7 7 7 7 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 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 23 24 24 25 25 26 26 27 22 8 8 9 10 13 11 12 14 15 18 40 15 22 19 11 28 29 12 30 31 32 33 34 35 15 36 37 16 17 19 38 21 39 20 24 23 22 25 23 41 42 26 43 27 44 27 45 46 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -5.368 8.0705 6.8365 -0.5235 2.1094 -3.2078 -3.5315 6.9511 0.6179 -0.0972 1.7351 0.9972 -1.6059 3.3695 -2.868 4.522 3.4727 -4.3623 5.7776 -5.1394 4.7284 -4.6913 5.8809 -4.7606 -6.3021 -5.9217 -6.6898 1.0064 0.3045 -0.9368 0.2747 2.5831 1.4047 0.5779 1.3398 -1.4404 -1.7513 4.4249 2.597 -2.6447 4.8087 6.842 -4.1722 -6.9137 -6.228 -7.5924 -1.3771 0.1417 -1.5308 -1.0683 -0.1161 -0.2467 -1.7118 -0.3893 -1.5188 -0.8413 -0.473 0.2265 -2.0506 0.4547 -1.3058 -0.2461 1.7252 0.484 0.3235 0.1137 2.295 -1.0481 1.594 1.5699 0.8187 2.2759 1.901 -2.4738 -1.6819 -0.498 -1.7727 -0.8822 0.4305 1.2008 0.2922 -2.9095 -2.4319 -1.2425 2.3057 0.0238 3.2857 2.0696 1.8736 0.5429 3.1196 2.454 -2.1499 0.0648 0.7712 0.5328 -0.0331 1.032 -0.8201 0.2628 1.3389 -0.8534 1.3412 -0.9247 0.5824 -0.2442 0.2234 0.1115 -0.8107 0.7445 -0.0994 -0.3615 -1.0213 -1.1806 -0.6659 1.5283 -0.6837 1.2089 0.1061 0.9598 2.3773 -1.469 -1.3019 1.9021 1.87 -0.6421 -1.965 -0.078 1.6012 0.5369 -1.0865 1.8294 -1.4592 -0.8441 2.3904 -1.5378 1.8207 -0.138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B2DDB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.6162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.04 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14923948972170233111 10670039 82 18272645732558782729 11089746 13 18411980286557067456 11315181 36 18411135878870075847 11475781 23 17418104182759463652 12107183 9 18334577923879157082 12236239 1 18408603681831666954 12516196 113 9295288335533685078 13167372 99 18410295813474414356 13914758 101 18273216378856136926 13947920 75 18130785638346513721 14257110 125 18408888426080206953 14347424 109 18409444787896901976 15064981 113 17917714565270230117 15142383 8 18412545406265642768 15183329 4 18334009506448302374 15348495 7 16298960869037063184 15461852 350 17418094356079700596 1577012 14 18410016563296018412 17780758 139 11602536529656293943 17913733 40 16660361472200627787 19489759 90 17775568662564729667 195137 175 18336553798167656804 21150785 3 11239993452164173552 21298829 104 18411138031118196018 21756936 100 18409735058692438939 21774942 28 17916593029124226880 21781051 124 13695584417964822240 22393880 68 16559023905222248767 23081809 10 18411138078083157668 23198884 109 18341893026194066135 23559900 14 18114741663785139080 23569943 247 17314491678941706242 2838139 119 18411139151588020361 3009799 131 15913609454172463714 3178227 256 16298389054998863880 397830 11 13840559521873107652 4073 2 17604436335702473434 4169191 19 17896885572145616716 437795 51 15792012225953347402 44555599 121 18409172134060791988 445580 204 18271810086330891801 44880568 143 16271934804549194320 4938544 92 11602805901294430175 5104073 3 17531808103545480760 57724786 102 17096379491407347868 5969126 39 13326859902679918706 59755656 520 17821730550540588531 6299153 45 18337674109746651218 6328613 192 18336269032750215868 7970288 3 9943513099786925653 999808 66 11599717411913261797 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 21.31 2.19 1.37 14.29 0.51 -0.1 8.24 -0.72 -1.19 0.08 -1.63 -0.12 -2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 74 41 101 21 34 57 47 19 99 58 106 39 71 52 96 63 100 24 43 104 72 111 38 112 81 14 98 51 84 20 55 85 87 66 109 23 114 10 82 40 115 37 95 53 48 86 16 60 67 65 56 97 108 70 36 77 83 7 88 28 59 22 94 105 46 107 45 13 50 80 64 32 12 25 61 73 116 102 44 18 113 68 69 90 78 93 33 103 75 31 4 49 76 91 11 89 54 26 27 17 42 30 15 110 3 62 35 29 9 8 2 92 79 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.27 11 0.37 12 0.37 13 0.33 14 0.1 15 0.44 16 -0.15 17 -0.15 18 0.1 19 0.13 2 -0.52 20 0.09 21 -0.15 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 38 0.15 39 0.15 4 -0.81 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.55 7 -0.66 8 0.91 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 14 16 17 19 21 23 rings 6 18 20 24 25 26 27 rings 6 4 5 9 10 11 12 rings 6 6 7 15 18 20 22 rings 27 0 0 0 0 0 0 0 1 10