23280599 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 17 17 15 15 8 8 8 8 8 8 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 2 3 3 3 3 4 4 4 5 6 7 8 9 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 20 20 20 21 21 21 13 19 6 7 10 11 5 8 9 11 20 21 15 16 12 22 13 14 17 18 23 16 24 25 26 27 19 28 19 29 30 31 32 33 34 35 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 3 5 12 22 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 1.2499 5.4353 -0.6402 -1.5702 -1.1471 -2.1798 0.2247 -2.7969 -2.5061 -0.346 -0.287 1.1527 1.9137 1.7162 -4.0261 -3.849 3.2383 3.0408 3.8018 -2.6012 0.1761 -0.6339 1.1396 -4.1717 -4.8626 -3.958 -4.5499 3.8334 3.4655 -1.8434 -2.8201 -3.5153 -0.856 0.6024 0.7641 0.3052 1.5086 -1.8986 1.9849 0.5886 -2.2262 -2.9285 1.4174 2.575 -1.9798 -0.2897 0.1644 0.4517 0.2922 1.9823 2.1172 0.8668 0.7073 0.9946 -2.3238 -4.3096 -0.3672 0.0954 2.9545 1.3274 1.1543 2.8337 1.0917 0.8072 -2.8044 -1.3274 -2.9219 -4.6682 -4.4784 -4.8583 2.7791 -0.383 -0.577 0.1334 -0.5689 -0.1987 0.3279 1.0473 -1.0663 -2.0481 0.1636 0.0592 1.1923 -1.2104 0.5914 -0.9013 1.0559 -1.3467 -0.2137 1.1501 0.0139 1.1969 -2.1087 1.0783 0.8515 -1.4154 -1.3394 1.9385 -2.3423 1.7727 1.5393 1.1854 0.0406 -0.9783 0.7535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01633BD700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12532896 13 18413109459265880734 12716301 132 18271230720611233354 12788726 201 17900842735609277734 13140716 1 18337677403849858634 13294875 104 17843943880692345106 13681431 1 17262718776849049759 16752209 62 18265879423357430455 16945 1 18195818594033277558 17357779 13 17914883469321363215 204376 136 18409730621242284893 20510252 161 18268713977039118075 20600515 1 17401165329611735475 21524375 3 18200305520407434797 21756936 100 16952279696779299404 2255824 54 17764589816102803637 23402539 116 18197498643284110159 23419403 2 17482880784854356167 23526113 38 17489032556875365796 23557571 272 18128547157474768212 23559900 14 17540810595516421997 23598288 3 17971207047206716246 23598291 2 17677312966833750226 23598294 1 18335692901278016688 25 1 17703512090887364724 298252 57 18335426746703098656 3759504 43 18410294718067693940 458136 41 18268435629178589001 633830 44 17916313727332434997 6442390 28 18341058475245976619 81228 2 17983561177094266319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.39 7.23 3.9 1.72 4.53 4.36 -0.74 -6.72 0.56 -3.79 0.48 0.5 -0.04 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 794.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 31 77 46 99 118 105 55 84 44 47 109 107 57 53 56 81 103 11 97 66 23 100 17 80 101 78 32 28 112 18 9 62 65 114 42 58 115 92 88 19 50 85 40 79 72 76 73 21 71 8 98 20 6 38 116 13 83 106 108 74 96 82 2 93 27 54 3 59 69 95 14 52 117 61 86 102 75 60 49 25 113 94 33 41 87 16 26 10 91 111 67 89 64 36 90 110 7 43 48 34 37 68 39 12 51 45 30 4 15 70 35 29 5 22 63 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 -0.7 11 0.42 12 -0.14 13 0.18 14 -0.15 15 0.28 16 0.28 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.28 21 0.28 23 0.15 28 0.15 29 0.15 3 1.24 4 0.3 5 -0.38 6 -0.55 7 -0.55 8 -0.38 9 -0.38 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 3 1 10 acceptor 5 4 8 9 15 16 rings 6 12 13 14 17 18 19 rings 21 1 0 1 0 0 0 0 1 1