69534748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 8 9 11 20 10 11 12 21 7 8 17 9 11 13 10 14 15 16 12 18 19 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 11 13 3 1 8 1 6 10 14 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 -0.3714 3.8902 -1.8792 2.6729 -4.3588 0.3779 1.5763 -0.754 1.3652 -1.9651 2.7398 -3.2937 1.7394 -0.9193 1.5251 2.0154 0.323 -3.3055 -3.4268 4.667 -5.1817 -1.9143 -0.1964 1.0617 1.7119 0.4823 0.5083 -0.3462 -0.4147 -1.4536 0.2314 0.5205 -0.191 -0.7432 -0.6535 -1.11 -2.3132 0.9728 0.0595 -1.2675 0.3555 0.186 -0.3748 0.0851 -0.9228 -0.1839 -0.066 0.4329 0.4346 0.5545 -0.5905 -0.0193 0.0793 0.5709 1.4451 1.6101 -1.6181 -0.4034 -0.4753 1.6354 0.4339 -0.1478 0.3589 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425041C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.7174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409452483322807153 11031198 65 17917716798552671391 11062470 55 8718828686741126227 11471102 20 18342738481425595671 12932764 1 17749095717044962146 13380535 76 18342740727694043694 14325111 11 18411982485522242371 14415576 193 18410860944928356725 15219456 202 18263643966094539311 15775835 57 18337394958331572524 16945 1 18335972121460245522 170605 34 18408041809894003083 18175812 5 18186806902279369327 18186145 218 18201166455281464695 20201158 50 18410858737341364995 20606313 2 18411982451131011284 20645477 56 18339640161328848120 20645477 70 18199748038543831143 21028194 46 18408323293618734800 22485316 2 9295288322384824681 23235685 24 18273492377264099227 23402539 116 18341602720263298645 23402655 69 18130499731195635989 23557571 272 17386005036303429733 2748010 2 17980758234387493862 528886 8 18273492377269478002 81228 2 17764850786362934874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 222.35 6.09 1.53 0.78 1.94 0.47 -0.03 -2 0.15 -0.53 -0.32 0.17 0.01 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 434.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 64 38 91 62 48 69 12 87 43 77 80 21 102 26 101 93 28 73 6 52 4 36 92 66 65 72 53 17 90 70 100 7 25 44 3 27 19 37 61 23 82 31 63 42 5 97 58 94 33 59 14 40 68 50 20 89 76 88 8 95 86 67 41 15 78 13 99 2 85 24 22 16 75 18 35 84 30 98 83 9 96 56 11 74 55 10 49 34 29 54 39 79 32 71 45 57 81 60 51 46 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.46 10 0.45 11 0.66 12 0.34 17 0.36 2 -0.65 20 0.5 21 0.4 3 -0.57 4 -0.57 5 -0.68 6 -0.9 7 0.33 8 0.56 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 acceptor 1 5 donor 1 6 cation 1 6 donor 3 2 4 11 anion 5 1 6 7 8 9 rings 12 2 0 2 0 0 0 0 1 4