71721501 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 38 39 40 41 42 43 44 16 16 8 8 8 8 7 7 6 6 6 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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 3 4 7 13 5 6 8 14 41 42 43 44 10 11 13 12 14 15 21 16 22 17 18 19 23 20 24 19 29 20 30 31 32 25 33 26 34 27 35 28 36 27 37 28 38 39 40 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.4564 -0.4734 1.5635 0.6817 -1.3653 0.1317 -0.3308 -1.2604 -0.6207 0.6573 -1.6505 1.7105 -0.7989 0.8117 -2.8781 2.9374 -2.0062 2.0183 -3.0399 3.0751 -1.4888 1.573 -3.9079 3.9906 -2.5227 2.6299 -3.73 3.8365 -2.2185 2.1643 -3.9757 4.0087 -0.568 0.6545 -4.86 4.9425 -2.385 2.5109 -4.5345 4.6589 -0.009 -0.6117 -2.1916 -1.1556 2.1685 1.6986 1.4421 3.0162 2.0597 2.7337 3.0806 0.5746 0.0259 -0.0381 -0.8814 -0.8238 1.011 0.7004 -0.7884 -0.861 1.1021 0.6634 0.2089 -0.1118 -1.8792 -1.5734 -1.6956 -1.6466 -2.7722 -2.3485 -2.6807 -2.385 1.8383 1.2208 0.2979 -0.1273 -1.9993 -1.5833 -1.6427 -1.6901 -3.5396 -2.9238 -3.3762 -2.9885 2.9669 4.0409 0.2463 0.6942 1.724 -2.1805 2.3231 0.565 -1.0914 -3.0021 2.9331 -3.1958 0.3475 -0.35 0.0498 0.146 1.3194 -1.5237 0.7477 -0.5585 2.0059 -2.2165 1.7229 -1.7382 -0.9252 1.3255 0.4502 -0.0627 -1.2082 1.8037 -0.5218 1.111 2.7716 -3.1373 2.271 -2.2968 -1.4898 1.9065 0.9742 -0.5879 -1.9644 2.7173 -0.7426 1.4838 3.9021 2.6994 -2.912 -4.2108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446621D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.3848 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16046523728344147648 10863032 1 17314250894147033309 11578080 2 18336527387485546565 12156800 1 13529717397043751884 12422481 6 17466529814694815025 12539773 59 18263937531093387667 12553582 1 18059590104190266795 12714826 92 18263067830444228954 13009979 54 18267606683047295874 13140716 1 16978186097615845811 13149001 5 17836038413426588077 14787075 74 18126014994959316248 14817 1 17630345037845236125 14856354 85 17917721163105173030 16945 1 17914641395773329868 17980427 23 16630235992029629721 18981168 100 9654736407213839054 20567600 347 16976734131780502879 20600515 1 17703524185319929761 20602899 9 17400054406409010310 20691752 17 18189336942716707801 20905425 154 17200813360460332865 21421861 104 17914054471798285803 22112679 90 18340221716526694818 229495 10 17968673630561262349 23184049 29 17916872447011686027 23419403 2 18053912247318042101 23526113 38 15575292023907433429 23559900 14 17417550092980364335 238 59 16736364302864334135 25222932 49 16333841999872744471 35225 105 17414429485717782958 394222 165 17254904801314476761 484985 159 17835790907573588234 57527306 92 16102854096736825845 70251023 43 17603867767193668666 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 550.49 5.63 3.45 2.99 0.44 0.65 -0.72 -5.71 0.63 -0.44 0.53 0.17 2.34 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1220.934 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.45 13 -0.01 14 -0.01 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.42 42 0.42 43 0.42 44 0.42 5 -0.65 6 -0.65 7 -0.98 8 -0.98 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 10 12 14 16 18 20 rings 6 11 15 21 23 25 27 rings 6 12 16 22 24 26 28 rings 6 9 11 13 15 17 19 rings 28 0 0 0 0 0 0 0 1 1