70055689 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 13 13 13 7 9 10 12 25 12 7 8 18 11 23 24 10 14 9 12 15 16 17 11 13 19 20 21 22 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 5 10 14 3 1 8 5 9 12 15 3 1 11 6 13 10 19 2 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 -0.0653 -1.5361 4.1661 2.9609 0.64 -3.3722 -0.4953 1.838 1.6792 -1.6775 -3.0456 3.0164 -4.1086 -0.7071 1.9517 1.889 2.3206 0.6293 -2.9988 -4.2228 -5.0828 -3.8394 -2.719 -4.2951 4.9527 -1.9828 0.8428 -0.1634 1.6462 0.5567 0.9475 -0.3385 -0.269 -1.5528 0.1742 -0.1378 0.527 -0.2501 -0.3762 -0.4655 -1.4085 -2.3544 0.8401 -1.0883 0.6868 -0.5089 -1.0288 0.9476 0.7901 0.3426 -0.1041 -1.2638 0.2261 -0.4586 0.2643 1.2653 0.5042 0.4858 -0.3194 -0.2394 0.3482 0.0289 -0.7376 1.5774 1.56 -1.3846 0.0585 -0.7172 0.8906 -1.2951 -0.3088 -1.4598 2.0478 1.6685 -0.0697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CF70900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.8091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18259704505746703477 11031198 65 17989212546559882590 11062470 55 11025794288715771743 11132069 177 18262230126894789401 11471102 20 18410853239893865886 12119455 92 18260259750645028603 12346645 44 18272091573949508283 12932764 1 17748823003638109018 13380535 76 18411981381721461106 13705890 14 14405189486491659532 14251717 144 18411978061742974255 14325111 11 18413108355327423131 14897335 6 18341327872711587634 14993402 34 18410009974446628949 15219456 202 18116148879074485439 15309172 13 18408606967719096843 15775835 57 18410291436512219774 16945 1 17968100806456869786 17844478 74 17895198774725201365 18175812 5 17748827436075883519 18186145 218 18342463590691837182 190213 19 17632295670372936749 19422 9 17775005644150242599 201361 129 18057617477202731963 20201158 50 18334294253636185275 20279233 1 17530966865307002067 20645477 70 18265041445447815463 20711983 171 17489311832965821721 21028194 46 18333167275940308708 21524375 3 18411414042353466450 21730867 7 18334857182199243982 23235685 24 18342734126487058666 23402539 116 18060132124836152132 23402655 69 18272363136442386605 23557571 272 16515678897575778135 2748010 2 17977092462694341742 3248919 1 18342452617345898971 4990 188 17561371677223708582 57096353 35 17988636415710363861 57812782 119 17313381206050214314 581208 293 18411695478538139535 81228 2 17761196014218132474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.81 6.81 1.51 0.92 0.74 0.54 -0.01 -1.72 -0.07 -0.64 -0.13 0.61 -0.17 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 476.161 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 145 84 111 139 102 104 109 132 64 129 107 60 127 110 146 68 99 86 143 31 7 149 116 29 106 15 128 94 67 10 142 136 4 134 147 41 144 37 95 133 89 138 97 79 35 77 87 125 80 108 56 42 19 49 45 119 63 70 117 135 123 55 24 33 96 23 120 148 103 88 126 85 98 76 82 2 72 101 69 122 81 74 141 6 131 11 100 113 124 61 3 44 121 51 105 114 62 30 78 12 58 90 118 71 39 13 34 47 43 115 53 66 17 65 93 57 25 38 59 91 26 92 5 130 40 32 27 20 73 22 140 52 48 28 18 137 21 112 83 14 50 9 75 46 8 16 54 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.46 10 0.45 11 0.33 12 0.66 18 0.36 2 -0.57 23 0.36 24 0.36 25 0.5 3 -0.65 4 -0.57 5 -0.9 6 -0.99 7 0.56 8 0.33 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 3 4 12 anion 5 1 5 7 8 9 rings 13 3 1 2 0 0 0 0 1 5