10623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 8 10 11 11 11 12 12 12 6 9 9 20 7 10 7 9 10 8 11 8 13 12 14 15 16 17 18 19 1 1 1 1 2 2 1 2 1 2 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 -1.4583 0.5302 0.3996 2.6769 0.6199 -2.1876 -0.151 -1.6217 -0.069 2.0922 -3.668 2.8366 -2.1983 -4.2153 -3.9606 -3.9832 2.3183 3.8099 3.0074 -0.2009 -1.1784 -2.3815 2.3894 1.045 0.0212 -0.0097 1.2951 1.1992 -1.1385 0.0706 -0.2144 -1.098 2.1139 0.7316 -0.8343 -0.7202 -1.5119 -0.7439 -1.8612 -3.0228 -0.0708 -0.1816 0.1365 -0.496 -0.0189 0.0137 0.0724 0.0844 -0.0876 -0.0283 0.0194 0.557 0.1506 0.0873 0.873 -0.8989 1.4261 0.9137 -0.2059 -0.2137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000297F00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.8352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.378 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334289859847536490 10219947 1 18410857663736574035 11471102 20 18410288117072121277 12032990 46 18411143502263212611 12423570 1 12650998446218370189 14325111 11 18409730651259212821 14993402 34 18412266172248848525 16945 1 18413107268816650725 193761 8 17690844458435692109 20201158 50 18335981978600106931 20645476 183 17823997803435471646 21040471 1 18339922714004447522 23402655 69 18268412557390014733 23463225 33 18336263448975843266 23552423 10 18191592942982209686 241688 4 17761781662856889643 2748010 2 18411134693237549572 5084963 1 18129944464469150330 528886 8 18411979199708665675 53812653 166 18198338644614068608 53812654 25 18271514368878312054 66348 1 18266741474701210072 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.48 4.33 2.01 0.63 1.21 0.14 -0.02 -0.59 -0.19 -0.47 0.03 -0.1 -0.01 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 464.528 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 125.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 5 1 3 4 6 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.15 10 0.49 11 0.14 12 0.06 13 0.15 2 -0.53 20 0.45 3 -0.57 4 -0.57 5 0.03 6 -0.06 7 0.54 8 -0.14 9 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 1 5 6 7 8 9 rings 12 0 0 0 0 0 0 0 1 19