64470937 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 7 10 6 24 9 28 9 16 7 8 9 18 19 20 21 22 11 13 12 23 14 16 15 25 15 26 27 17 29 30 31 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 6 2 7 8 9 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 -0.7864 -2.5789 -4.1601 -3.6602 4.9982 -3.0183 -1.7995 -4.1041 -3.6225 0.5071 1.5508 2.8664 0.7789 3.1384 2.0947 3.9548 3.8408 -1.4257 -2.0933 -3.7426 -4.9804 -4.4374 1.3148 -3.3589 -0.0001 4.1575 2.3075 -4.5589 3.3842 3.253 4.8415 0.001 -0.7235 -0.0524 -1.9932 -0.6235 0.1121 0.8835 1.0375 -0.7696 0.4498 -0.457 0 1.8139 1.364 2.2709 -0.9454 -2.3681 1.4939 1.5442 1.5878 0.4661 1.7636 -1.5139 -1.1576 2.5506 1.7382 3.3322 -0.632 -3.0097 -2.3893 -2.74 0.3689 -1.6777 1.5004 0.4427 -0.7636 -0.6111 -0.0908 -1.1549 0.4796 0.2925 0.1083 0.031 0.3995 0.1379 0.3219 -0.1609 0.3763 -0.9247 0.7339 -2.031 -1.4834 -0.406 0.0149 -2.0638 0.5707 0.0855 0.4122 2.184 -0.3812 1.2979 0.6162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D7BF9900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.2163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.668 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18410291402432199377 11543360 7 16443355277500389382 11552529 35 17985554600619436459 12032990 46 18410577283960790576 12553582 1 18343019948297941310 12916754 54 18341893060717185231 13134695 92 18130493198034044072 13296908 3 18334007324262024653 13533116 47 18127974307621476411 13705890 14 18333448759644259904 13760787 5 18131351924962171957 14252887 29 17846782876098489542 15375462 189 17988924530194960480 17834074 16 18335137630541588467 18186145 218 17967523580116578593 18222031 100 17917703562043610102 19422 9 17988362684385562391 200 152 17917421021662029613 20281475 54 18410577292307995656 20325693 3 17385723574169422695 20339313 130 18273217504042616576 20645477 70 18271515451125616604 20671657 53 18410859832816566200 21250096 35 18271802381080064378 221490 88 18336269045428869930 2255824 54 18341612668056512900 22943178 12 18261382399493801705 235170 7 16732984198083498262 23557571 272 17385713734056865725 23559900 14 18408315580269057960 2871803 45 18115015441964645323 314173 85 17917428679794258312 3268164 11 15936683835331692495 32948 21 17969214551680196108 3323516 105 18259704510094704450 4921388 177 16515696532753673843 5104073 3 18343582966601263299 5281201 14 18040155136409440932 573450 72 16702300157182910085 6049 1 18187640340783761861 633830 44 17894623773120012221 9709674 26 18189053273127961155 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 9.79 2.07 1.02 1.16 0.06 -0.12 3.73 -0.83 -1.48 0.29 1.05 0.07 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.94 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 162 91 119 98 66 4 125 146 164 14 160 11 111 102 159 75 154 85 19 74 31 82 148 124 87 122 93 151 123 20 138 67 139 29 150 106 170 107 166 149 145 81 165 127 103 37 17 23 153 152 134 5 112 22 120 33 68 121 101 137 25 55 57 64 167 47 157 155 12 132 56 61 130 41 169 48 72 95 39 35 9 163 97 44 3 158 59 172 161 115 140 65 51 32 6 34 147 90 79 173 136 117 69 52 63 45 27 133 71 168 113 108 116 8 144 128 114 26 70 1 73 54 76 104 28 110 171 58 109 100 84 78 16 80 156 36 62 18 50 94 96 77 143 42 38 129 142 53 7 141 118 126 92 89 10 135 24 131 99 49 86 88 13 15 46 21 83 105 40 60 43 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.08 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.42 17 0.06 2 -0.68 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.65 4 -0.57 5 -0.57 6 0.34 7 0.28 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 9 anion 6 10 11 12 13 14 15 rings 17 1 0 1 0 0 0 0 1 2