54697967 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 17 8 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 23 23 22 9 13 34 11 12 9 10 11 11 12 26 9 12 13 15 24 25 14 17 27 23 28 17 18 19 29 20 30 21 31 22 32 22 33 35 36 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 8 9 12 13 3 14 1 1 14 13 27 17 29 16 2 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 7.0613 -0.7366 -0.3458 -5.3832 -2.8418 -3.062 -4.0717 -1.6839 -1.7538 -3.1813 -4.2496 -2.8882 -0.4808 0.7561 -3.2593 3.2386 1.9898 3.2144 4.4451 4.3963 5.6271 5.6027 -2.3935 -4.0922 -2.3348 -4.9233 0.832 -4.0807 2.1211 2.3099 4.4823 4.3642 6.5599 -1.2026 -2.5085 -1.5605 1.7195 1.0468 -3.0143 0.5697 -3.1503 0.8626 -1.2527 -1.0943 0.3638 2.2918 0.1055 -1.9469 -1.6657 -0.9126 3.0287 -0.6506 -1.4252 0.7365 -1.3046 1.4696 -0.5716 0.8154 3.9789 2.4868 2.6308 -1.8036 0.0842 2.7887 -2.4728 1.2921 -2.385 2.5493 -1.0945 -3.4586 4.4858 4.2655 0.2451 0.3885 -0.4248 0.4753 -0.3596 0.4109 0.0599 -0.0042 0.2798 0.6817 0.3266 -0.1232 -0.1589 -0.0602 -0.6139 -0.094 -0.2048 -0.2389 0.1561 -0.1339 0.261 0.1161 -0.9845 1.2583 1.2899 -0.0075 0.3048 -1.2846 -0.466 -0.4679 0.2731 -0.2564 0.4563 -0.4741 -1.9363 -0.3522 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03429FEF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.6381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18336824286164278484 10411042 1 17836364127084204871 10595046 47 18410009983675126754 10670039 82 18263381273384679540 11595378 159 17895180091633496320 12107183 9 17974840680319372290 12236239 1 18187363251016107226 12390115 104 18129114324695489401 12596602 18 17022906791233438768 14251764 75 17910964534876482105 14508225 48 18125987502994987423 15042514 8 18338523057547079011 15196674 1 18412827993295842290 17844677 252 18411426090158601410 20645477 56 18272654549546386034 20715895 44 17977942389177542512 21065198 48 18336260219888716338 21236236 1 18271525390091908919 21315764 268 18410289199219614172 23227448 37 18412544297214482405 23402539 116 18271520991723612270 23559900 14 18201432640370138168 245318 6 16955362847600775364 350125 39 18412827997063639873 3545911 37 18343305860128654594 4073 2 18187651366650756202 4214541 1 18411983546542740240 5104073 3 18409166615333421570 6327066 14 18263356989302367173 7808743 9 18411134736403513512 9981440 41 18335144159240486867 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.76 13.94 3.68 0.73 18.41 1.73 -0.02 5.97 1.62 -4.14 -1.01 -0.23 0.25 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 934.582 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 246.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.18 10 0.44 11 0.69 12 0.62 13 0.08 14 -0.15 15 -0.29 16 0.03 17 -0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.3 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 6 16 18 19 20 21 22 rings 6 6 7 8 9 11 12 rings 23 0 0 0 2 2 0 0 1 11