65276888 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 16 9 7 7 7 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 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 15 17 17 17 5 11 16 6 11 19 11 12 12 7 8 18 9 10 20 21 22 13 23 14 24 15 16 27 16 28 17 25 26 29 30 31 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 3 7 8 18 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 2.7279 -4.3859 0.533 1.8058 3.5835 -0.4733 -1.5113 -1.0418 -2.1228 -1.8711 1.5727 2.9417 -3.0937 -2.8419 3.4425 -3.4531 4.1877 0.0321 0.4314 -1.5513 -1.7671 -0.2428 -1.8533 -1.4292 2.5983 4.11 -3.5703 -3.1255 5.0576 4.5353 3.5361 -1.1952 2.0701 -1.8144 0.1637 0.1937 -1.6376 -0.6538 -3.016 0.1655 -0.5527 -0.9324 0.7518 1.0858 0.3677 2.0105 1.187 1.8065 -1.2576 -2.6144 -3.4791 -2.9337 -3.6942 0.0957 -1.1886 2.6893 2.52 1.7235 0.444 1.1554 2.768 1.3464 1.6409 0.749 0.1958 -0.2887 1.2677 -0.8426 -0.42 -1.2121 -1.3692 0.9239 0.3992 0.2412 -0.9745 1.3187 -0.3371 0.3696 -1.6618 -1.7414 0.8151 -0.3591 -2.0288 -1.5312 -2.4198 1.686 -0.5082 0.3686 -1.7131 2.3643 -1.5248 -2.0522 -2.4122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E40BD800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.7788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17846779602700706353 11221954 11 17827064122375053381 11640471 11 18340753905992751466 11725454 13 16881286245133675343 12173636 292 18201993348418955591 12363563 72 7997969055097784217 12633257 1 17458058235904278224 12788726 201 18124021592846881199 13583140 156 17168973500758237539 13828863 39 15649049497783166100 14123260 362 18341328989302611052 14251764 38 17899690155635728965 15342168 16 18411422774317313525 15534591 1 18264497363258981222 15775835 57 18410008857723593712 15842332 3 18190443026177735434 1741750 31 18201150035568945946 1813 80 17196585390190963102 18186145 218 18129938966673745175 18785283 64 18195819474449196031 19107657 9 18342457040819328780 19765921 60 17631439091181528195 20361792 2 11602832284814026171 20626108 58 11743564211318418916 21452121 199 9295282812073932310 21475661 188 17610617519222488565 21524375 3 18341038653845597255 21756936 100 17752218425079567500 21864079 5 18343022237178198968 23526113 38 12103265080932419663 23557571 272 15912181270087958519 23598291 2 18335128847876975574 251288 83 12757440487713232604 27216 239 18188495795068389329 312423 11 18187918543111541338 4409770 3 15243433636478201767 474 4 18270399361377680331 5161694 15 16630259081679100916 6049 1 14924206206779124102 7615 1 18118096273429434170 85463 6 11025786648027175808 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 331.48 7.77 2.52 1.58 2.16 0.7 0.01 -6.2 -0.71 -0.02 0.8 0.23 0.16 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 681.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 115 124 114 42 111 121 22 30 18 53 97 26 17 126 37 40 82 108 50 58 102 99 59 24 44 127 104 46 81 88 85 101 87 63 45 134 89 129 93 74 75 67 100 118 98 90 123 79 13 132 56 113 72 112 12 61 135 71 14 84 23 62 133 48 27 122 91 20 109 29 16 11 25 136 103 137 117 96 73 5 39 80 116 3 31 66 83 21 57 6 15 77 9 119 86 55 106 7 51 94 2 120 54 130 107 41 105 131 52 64 70 110 8 35 19 47 38 10 95 65 92 76 32 33 68 69 28 43 60 78 34 128 4 125 49 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 0.18 10 -0.15 11 0.46 12 0.34 13 -0.15 14 -0.15 15 0.18 16 0.19 19 0.4 2 -0.19 23 0.15 24 0.15 27 0.15 28 0.15 3 -0.85 4 -0.57 5 -0.51 6 0.51 7 -0.14 9 -0.15 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 6 1 17 hydrophobe 1 3 donor 3 3 4 11 cation 3 4 5 12 cation 5 1 4 5 11 12 rings 6 7 9 10 13 14 16 rings 17 1 0 1 0 0 0 0 1 3