66879400 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 9 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 17 18 5 8 6 8 10 7 15 28 8 11 11 7 19 20 21 22 11 12 23 24 25 26 27 13 14 16 29 17 30 31 32 33 18 34 18 35 36 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 -1.0272 -2.7997 -3.4545 -0.5514 0.5435 -3.2526 -3.0201 -1.5241 1.8749 -3.8274 0.5803 2.6045 2.179 3.7127 -3.265 2.8617 4.3955 3.97 -4.3136 -2.7125 -1.9542 -3.5679 1.6473 2.5212 -4.0124 -3.5225 -4.7818 -4.4404 1.3182 4.0542 -2.2099 -3.8541 -3.5885 2.5305 5.2581 4.5016 -2.8436 -0.9799 2.6672 -0.886 -2.7429 0.236 1.4568 -1.4328 -1.2695 -1.6652 -1.6609 -0.1586 1.1593 -0.4376 3.8391 2.1982 0.6012 1.9191 0.1447 0.34 1.5322 1.3369 -0.9776 -2.1529 -2.6742 -1.7182 -1.1277 2.5861 1.3912 -1.4597 3.9753 3.7718 4.7335 3.2244 0.384 2.7279 0.8386 0.0815 -0.4305 -0.6982 0.2698 -0.6253 0.2555 -0.0027 -1.1917 0.8924 -0.5079 -0.5151 -0.6822 0.2845 0.4131 -0.0494 0.9173 0.7503 -0.8907 -1.5755 0.5042 1.1988 -2.2257 -1.2809 0.5086 1.9431 0.8666 -0.6778 -1.3038 0.4253 0.6717 1.3336 -0.1283 -0.1795 1.5404 1.2431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC7FA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412549820431707078 10646746 165 18410857642277548868 10670039 82 18264505025618262428 11221954 11 18342182115868185341 11370993 70 18339636750618627177 11715629 250 18201444696121720303 12251169 10 18043245945574082926 12403260 363 18409438206830747687 12596602 18 17096641192048555496 12633257 1 18115858608147313768 12892183 10 18188202217121777962 13965767 371 17751918021501494773 14123250 116 17701550515125801481 14178342 30 18114753642079669135 14251732 17 18270110215673801058 14251764 38 18412540998637816436 14466204 15 18338227147200331466 18186145 218 18059309711465998646 20510252 161 18339647840545477843 21279426 13 18270409265989237222 21427221 339 17969481750523024018 21524375 3 18272089456367594646 22182937 141 18269001899374066153 22749437 52 18412826863055253357 23402539 116 18266168625291939599 23503958 25 18338536186696918421 23845131 108 17972890164219453497 351380 180 18338792420166921015 6328613 192 18334860520333156828 7097593 13 17969204794163456442 84936 182 18268144249806768747 9981440 41 18336255774296729235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.36 8.53 4 0.99 1.7 2.39 0 5.3 1.82 -3.87 0.73 0.25 -0.18 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 716.309 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 22 112 149 113 132 91 2 124 96 76 63 135 71 125 82 8 28 46 119 84 61 141 138 70 68 58 3 123 142 23 102 154 150 121 127 45 131 118 108 75 126 117 51 33 10 134 103 57 30 106 38 146 144 111 143 20 4 99 12 95 133 24 148 104 56 13 105 31 18 137 49 136 98 29 54 139 7 122 64 19 34 130 67 72 15 77 86 74 40 116 88 128 79 129 114 43 73 60 107 66 52 92 48 11 62 100 36 65 21 153 5 42 47 6 44 140 87 97 152 90 80 53 39 93 78 145 55 110 109 81 32 89 35 101 147 41 27 16 115 25 9 94 59 50 37 83 14 17 85 120 26 69 151 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.37 11 0.34 12 -0.14 13 -0.15 14 -0.15 15 0.27 16 -0.15 17 -0.15 18 -0.15 2 -0.82 28 0.36 29 0.15 3 -0.9 30 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.51 6 0.37 7 0.27 8 0.46 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 3 donor 3 2 4 8 cation 3 4 5 11 cation 5 1 4 5 8 11 rings 6 12 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 1