91253 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 8 7 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 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 9 13 4 23 24 4 5 14 15 7 16 6 8 9 17 18 19 20 11 21 10 11 12 22 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 4 2 3 7 16 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 -2.5291 4.1167 2.1064 2.941 0.6651 -0.2749 3.4198 0.3093 -1.6063 -1.9799 -1.0221 -3.4002 -2.7458 2.5662 2.1075 2.3538 0.0137 4.0608 3.9924 2.5754 1.0465 -1.2977 3.8197 4.6761 -4.0885 -3.5954 -3.6325 -1.8376 -3.0559 -3.5425 1.4567 1.2006 0.0418 0.4377 -0.2724 0.7451 -0.7755 -1.5727 0.4548 -0.8493 -1.8631 -1.1786 2.1749 -0.8068 0.8603 1.0835 1.7626 -0.4665 -1.47 -1.3227 -2.3702 -2.8837 2.0203 0.6391 -0.6661 -2.2516 -0.8907 2.7125 1.5024 2.9038 -0.3124 -0.0691 -0.8715 0.3603 -0.5498 -0.58 1.1579 -0.2293 -0.2821 0.0425 0.0689 0.3641 0.9004 -1.3964 -1.6057 1.0239 -0.8303 1.9916 0.5331 1.5878 -0.2093 0.3212 -0.5974 -0.7104 -0.3162 0.2595 1.394 1.1913 1.7058 0.7285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001647500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.0684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12251169 10 18262516004634991092 12382932 28 18337111159492744025 12932764 1 17060616711556002886 13024252 1 13118269383074206103 13380535 76 18337948970568794759 13764800 53 18200884984731791873 13839132 238 18200882781197076676 14144814 61 18259700108074693206 14325111 11 18409446977470080916 14614273 12 18260543382164567413 14897335 6 18266735788639270509 15219456 202 18131078095385834246 15669948 3 18339920549446750486 15775835 57 18333450924239231424 16945 1 18339653337982563791 17804303 29 18335983048295175822 18186145 218 17986681376234844580 19422 9 18113333111743008218 20510252 161 18343026613696586937 20525323 117 18412261735822081247 20645464 45 18273498952906547742 20871998 184 18270405017496733759 21501502 16 18338513045439864938 21524375 3 18199177395871062981 22445834 79 17967803960261750922 23402539 116 18341603876116228495 23463225 33 18186235126194645526 23500284 214 18130232549353336329 2748010 2 18265348209170677735 369184 2 18334286600173281830 6333449 129 18412825776670698517 7364860 26 17911238317117917663 90316 7 17822003173267994084 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 6.17 1.96 0.93 3.8 0.28 0.1 1.58 1.6 -1.51 0.33 0.31 0.06 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.72 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 22 16 10 17 14 21 20 19 6 4 12 8 15 18 13 11 2 5 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.14 11 -0.15 12 0.14 13 0.28 17 0.15 2 -0.99 21 0.15 22 0.15 23 0.36 24 0.36 3 0.14 4 0.27 5 -0.14 6 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 6 5 6 8 9 10 11 rings 13 1 0 1 0 0 0 0 1 1