8295 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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 12 13 14 5 6 7 8 9 10 11 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.6694 3.5051 -1.6334 0.2633 -0.8356 1.6253 -0.1594 0.3949 -1.059 2.7605 -1.3916 -2.1291 3.9166 -1.5882 -0.1266 -1.3591 3.0351 2.5122 -1.3724 -2.2119 -2.3059 -1.8439 4.8111 4.1464 -2.5248 -0.7566 -2.0206 -0.5001 2.6658 -0.1663 -1.2576 -0.6046 1.196 -0.0289 -1.4856 0.237 1.8083 -2.5469 -0.3577 3.0612 -1.8276 -0.5527 0.3242 1.2356 2.072 1.1017 -2.754 -3.4744 0.2652 -1.3671 3.5625 3.7572 -0.1927 -2.0427 -1.8807 1.1182 0.6407 0.3579 0.3496 2.6086 -0.7403 0.4679 0.6897 -0.9178 -0.3147 -0.1436 -1.2005 -1.2268 1.5241 0.0927 1.7522 0.5271 -1.9767 -0.413 -0.2294 0.0384 0.1146 -0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000206700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 7.6959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11322862 65 17987256442275242263 12138202 97 18269843004077752214 12617007 42 18123182669969659471 14648413 74 17472971187259034707 14817 1 8718538471347771161 15502708 8 18412543193365604588 17041 50 18121198034523382527 20339313 130 18053947539286236091 20711985 344 18338222830146568019 21160774 45 18338507535498010157 21524375 3 17826801334748078696 22620623 9 18343869896307804181 228727 97 17821999943394207730 23418878 81 17473544650985967060 23419403 2 17416666107011634121 23526113 38 17273962572023301034 23557571 272 18341327907276840028 3060560 45 17253131043949780252 68419 9 17825639228134640250 7364860 26 17405699767452489779 81228 2 18410579517148469592 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 274.1 5.61 3.34 1.91 4.57 1.95 0.11 -2.83 -2.5 -4.66 -1.43 0.69 0.36 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 465.84 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 90 82 84 68 36 110 52 112 85 102 13 113 79 106 29 114 87 73 63 46 74 10 27 6 14 33 111 54 89 98 21 67 23 32 71 72 34 94 107 115 42 12 86 109 69 95 26 66 37 44 77 97 11 19 51 7 9 55 48 35 20 8 45 100 78 81 47 116 99 92 40 49 70 96 17 24 53 31 56 2 18 57 38 105 61 76 83 30 28 101 104 58 65 62 60 50 103 22 43 16 59 39 108 15 3 5 91 25 4 93 64 75 41 88 80 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.29 10 0.28 11 0.28 12 0.29 13 0.29 14 0.29 2 -0.29 3 -0.29 4 1.51 5 -0.55 6 -0.55 7 -0.55 8 -0.7 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 1 1 8 acceptor 14 0 0 0 0 0 0 0 1 1