9859674 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 8 7 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 7 13 3 8 24 4 5 19 6 20 21 7 22 23 11 25 26 10 9 27 28 14 29 30 12 31 32 33 34 13 15 16 35 36 37 17 38 18 39 18 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 3 2 4 5 19 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 1.1876 -3.2342 -1.7979 -1.2772 -1.0589 -1.4312 0.4188 -3.7681 -5.2631 1.1107 -0.9639 2.4679 2.4614 -5.8428 3.6991 3.6055 4.8675 4.8189 -1.6525 -1.8139 -0.2242 -1.1968 -1.4192 -3.7242 -2.4782 -0.8479 -3.5999 -3.3296 -5.4425 -5.7954 0.7172 -1.0763 0.0907 -1.5514 -5.7079 -5.3628 -6.9153 3.7525 3.5597 5.826 5.7415 0.4073 0.3431 0.2978 1.7168 -0.4253 2.743 -0.6008 -1.0005 -0.9469 -1.5898 4.122 -1.1761 0.0567 -2.3421 -1.7066 0.8097 -0.9718 0.2634 -0.2839 2.0913 1.6658 0.1035 -1.4464 0.8306 2.8124 2.435 -1.5868 -1.5377 -0.368 -0.4398 -2.5002 4.8408 4.1027 4.4812 -2.9401 -2.8663 -2.2824 -2.6653 1.7672 -1.3706 0.8108 0.7396 -0.2758 -0.5736 -0.8845 0.5707 0.2435 0.3043 -0.1333 0.1711 -0.2938 -0.2 -0.2388 0.4057 0.3465 -0.6618 0.6633 -0.4172 0.2341 -1.4955 -1.7675 -1.1867 1.522 0.7251 -1.0256 0.5583 1.1175 -1.0447 0.7103 1.0854 -0.6429 -0.7232 0.6178 -0.4928 -1.0509 -0.5605 1.179 0.557 -1.1688 1.1685 -0.7393 0.4104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096725A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.8123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18189889825457256340 10608611 8 18269267972608485688 11045515 52 18259421923207027117 12403259 226 18341045225419659032 12403260 363 18260547776058633034 12516196 113 18410292545331278223 12623949 98 17775021071536133919 12916754 54 18342461391842687386 14350574 20 18131075918132963510 14787075 74 18114182003201685965 15927050 60 17403744839799302917 17492 89 18266737978931023954 1813 80 18272104819966233525 18186145 218 17987800679731166938 18222031 100 18340474669258549911 200 152 17989487415829614291 20286276 3 18051981316153611206 20510252 161 18338513049687275257 21267235 1 18411707603183551231 221490 88 18200032807739280702 22182937 141 18055073151277614072 2297311 6 18410864247715814678 23352939 185 18271813457447826033 23402539 116 18260543411833965535 23557571 272 18408606937437853231 23558518 356 18044946674944297633 23559900 14 17695337085039501546 23845131 108 17474963021799208377 283562 15 18261110729921861057 2871803 45 18409442557701164207 46194498 28 18131362890963063444 5104073 3 18200306607461539618 59554788 170 18343301478808390692 621550 34 18201717362373538870 621550 5 18131915948762964841 7399639 24 18272077302021044904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 359.58 10.97 3.14 0.82 5.37 4.08 0.02 -8.08 -0.44 2.76 0.27 -0.14 0.04 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.157 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 121 128 55 75 105 65 59 4 146 74 90 139 70 72 11 138 14 120 71 118 22 166 124 163 102 81 140 115 132 25 35 73 164 97 168 87 167 34 99 44 165 153 32 100 104 127 170 62 67 142 80 83 78 16 63 103 7 89 110 52 39 5 141 41 18 144 77 161 68 33 30 23 131 169 145 147 86 12 107 2 51 117 155 84 149 135 47 85 113 27 108 119 6 54 50 66 56 112 109 122 21 136 101 45 125 92 148 49 106 98 96 19 3 114 53 159 152 126 158 130 93 160 24 150 26 38 9 151 91 157 28 82 133 134 129 13 37 79 40 58 116 94 29 123 36 17 137 42 95 31 156 46 162 57 43 10 143 61 60 48 15 88 154 69 64 8 76 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.28 10 -0.15 13 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.9 24 0.36 3 0.27 31 0.15 38 0.15 39 0.15 40 0.15 41 0.15 5 0.18 7 -0.04 8 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 7 1 1 acceptor 1 11 hydrophobe 1 14 hydrophobe 1 2 cation 1 2 donor 5 1 7 10 12 13 rings 6 12 13 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 1