70639309 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 37 9 8 8 8 8 6 6 6 6 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 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 10 8 15 15 22 37 22 7 8 9 23 10 11 24 25 26 27 28 12 13 29 16 30 16 31 15 17 18 32 19 22 20 33 21 34 21 35 36 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 6 7 8 9 23 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 36 37 2.2248 -0.2533 -1.6612 -0.3866 -0.7097 2.0802 2.5467 0.8179 3.1975 2.5913 2.9305 3.0197 3.3589 -2.4587 -1.4545 3.4036 -2.2796 -3.6165 -3.2583 -4.5954 -4.4163 -1.0812 1.8245 0.5236 0.9845 2.8861 4.1016 3.4668 2.9039 3.0535 3.657 3.7363 -3.7682 -3.1351 -5.4969 -5.1788 0.4116 0.2707 -1.3162 -2.4238 2.1674 1.071 -1.8133 -0.4036 -2.198 -2.8325 0.5688 -0.0837 1.8611 1.2086 -0.5705 -1.5295 2.1811 0.801 -1.048 1.6951 -0.1539 1.2176 1.3306 -1.8517 -3.2225 -2.1496 -3.8285 -2.5617 -2.9079 -0.8248 2.6182 1.458 3.1875 -2.1142 2.7666 -0.5255 1.9136 2.5272 2.4652 0.1089 -1.3368 -0.0669 -2.0316 0.5397 0.2119 -0.244 0.2999 1.2109 -1.0904 0.9076 -1.3938 -0.0663 -0.5081 -0.3947 -0.2463 0.5478 0.1877 0.9818 0.8017 -0.8841 1.6068 0.0154 -1.3266 0.6333 0.8567 -0.7592 -1.8842 1.6854 -2.4079 -0.631 0.6957 0.0513 1.46 1.139 -0.509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435DECD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.6687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18340498853897653264 10382601 240 17967810578964336600 10498660 4 18267860760390046085 12173636 292 18060411426670226551 12553582 1 18262233429878179677 12633257 1 18051702048884581857 128993 33 18272085028398321476 13140716 1 18337951195151156323 13224815 77 18187642522399859589 13583140 156 17023726932434036619 14178342 30 18126831918712438922 14223421 5 18187363190537996207 14341114 328 17241049923806268728 14386348 128 18413385440821092468 14840074 17 16662624417629208476 151778 21 18342465811163737267 15238133 3 17631177372552992408 18981168 100 18264749026661832406 20691752 17 17821730528759601503 21864079 5 18338797947889999240 23559900 14 18116995477453514275 2637199 183 18263379095609016734 350125 39 18335988562769037126 3797600 57 16880495940754162458 4409770 3 16526363719815374774 44154327 71 18409174311181293517 49207404 50 18334022691697208155 5104073 3 18336276648048524803 57091435 65 18335136484338974576 6442390 28 18266750253868018962 7808743 9 18123754420342984968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422 8.08 2.86 1.43 4.46 0.91 0.12 -1.78 1.82 -1.65 -0.26 -0.68 -0.28 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.943 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 115 104 28 70 120 8 127 85 94 62 111 124 56 18 24 17 108 87 37 77 101 69 100 72 123 58 45 34 96 88 3 7 116 110 51 46 10 121 84 31 55 22 107 103 59 97 50 105 75 25 117 89 43 57 38 68 61 76 125 9 23 49 6 78 106 42 16 11 5 35 74 29 33 27 126 86 82 2 20 122 99 54 26 14 60 91 79 98 19 40 32 53 36 63 71 109 39 48 90 4 15 47 52 81 80 13 73 102 83 41 118 92 64 66 30 119 114 65 44 93 113 21 112 95 12 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 0.19 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.63 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.65 5 -0.57 6 0.14 7 -0.14 8 0.28 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 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 hydrophobe 3 4 5 22 anion 6 14 17 18 19 20 21 rings 6 7 10 11 12 13 16 rings 22 1 0 1 0 0 0 0 1 1