5565 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 7 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 5 7 15 6 8 16 9 25 26 10 27 28 6 11 12 13 14 9 17 18 10 19 20 21 22 23 24 1 1 1 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 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 -1.8086 1.8155 -5.4541 5.4505 -0.6321 0.6266 -3.0313 3.0264 -4.2535 4.2606 -0.627 -0.646 0.6273 0.6288 -1.7944 1.7969 -3.0534 -3.0585 3.0367 3.0492 -4.2426 -4.2532 4.2607 4.2665 -5.4819 -6.2716 5.4743 6.2762 -0.4138 0.4298 0.2713 -0.3034 0.4444 -0.4131 0.3796 -0.3791 -0.5296 0.5139 1.075 1.1053 -1.0322 -1.0873 -1.0274 1.0334 1.0347 1.0178 -1.0317 -1.0207 -1.2048 -1.1489 1.1788 1.1437 0.8275 -0.3363 -0.8705 0.2929 -0.0065 0.0078 0.0116 0.0007 -0.0001 0.0288 -0.0027 -0.0037 -0.0201 -0.0158 -0.898 0.8759 0.9348 -0.8375 0.8078 -0.8139 -0.8829 0.89 -0.8862 0.8865 0.8434 -0.9241 0.8557 -0.9125 0.8651 0.041 0.8471 0.0341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -14.0105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410293618276302851 14123238 8 18410856563934756892 17834072 33 18272369827437054764 17834076 25 18410575084663078919 187816 3 15864072070095253265 20645477 70 18270401577644803934 20719005 15 18410573989704900772 22485316 2 18411979165549653615 23402539 116 18272927233078184069 366044 4 18410011043799040226 42788 4 18410573989657479973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 185.87 12.25 0.76 0.58 0.01 0 0 -0.1 -0.04 0 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 326.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 121.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 129 57 132 144 109 30 123 58 18 65 6 105 54 63 11 24 44 130 136 20 108 131 2 148 52 66 21 46 97 79 22 138 115 60 84 143 96 125 10 77 94 17 59 16 126 103 14 139 7 78 102 90 92 19 107 87 8 134 135 146 71 35 82 72 29 67 104 12 101 124 69 119 23 15 110 3 100 47 38 43 122 112 34 118 37 53 83 62 120 81 49 111 13 9 116 50 64 41 114 121 113 95 26 142 48 39 133 145 61 40 106 33 147 91 140 42 80 56 127 4 128 68 51 88 5 117 74 28 93 36 25 98 85 55 45 73 141 86 31 99 27 70 89 137 32 75 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 0.27 15 0.36 16 0.36 2 -0.9 25 0.36 26 0.36 27 0.36 28 0.36 3 -0.99 4 -0.99 5 0.27 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 10 0 0 0 0 0 0 0 1 1