70680668 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 45 46 47 48 49 50 16 16 8 8 8 7 7 7 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 1 1 1 1 1 1 1 2 2 3 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 23 23 23 24 25 26 27 4 5 6 19 22 27 18 14 15 18 22 45 22 26 10 11 18 28 12 29 30 13 31 32 13 33 34 35 36 16 37 38 17 39 40 17 41 42 43 44 20 21 24 46 25 47 24 25 26 48 49 27 50 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 5.0526 -2.4813 -3.72 5.9638 5.0466 5.2837 -3.9816 -1.5686 -5.8813 -6.6102 -6.2437 -7.4528 -6.706 4.3576 5.4943 3.922 5.0978 -4.401 3.4287 3.2212 2.3391 -2.6638 0.8343 1.9241 1.0419 -0.4997 -0.7974 -6.2219 -7.244 -5.909 -5.4344 -7.0827 -8.4499 -7.5769 -5.8455 -7.3406 3.5052 4.9405 6.5412 4.8593 3.694 3.0269 4.8397 5.9152 -4.6733 4.0532 2.4728 1.8024 0.209 -0.1518 0.0047 3.1416 -1.2512 1.094 -0.5603 -1.2516 0.983 0.8606 -0.4481 -0.1357 -1.8905 -1.3677 -2.5074 -2.4206 -0.8802 -2.6483 -2.1312 -0.3044 0.5091 1.5029 -0.0811 1.4958 1.3161 1.9064 0.3225 1.7308 3.0109 0.2152 0.7525 0.0559 -2.4646 -1.8865 -1.2596 -1.5238 -2.8094 -3.3846 -2.3129 -3.2782 -0.6193 -0.0467 -3.6976 -2.0537 -1.92 -2.8621 1.6666 1.9789 -0.845 2.6715 -0.1466 3.8674 1.1147 -0.9555 0.1318 0.793 2.4568 -0.0047 -0.5589 -0.1514 -0.4296 0.8822 -0.7873 1.1942 0.525 0.0485 -1.4309 -1.3929 -2.1985 -0.2487 0.7187 -0.2379 1.359 -0.5051 0.0861 -0.5541 1.0427 -0.2395 -0.6577 -1.234 0.7862 1.7035 -1.2491 -1.495 0.7506 2.2697 1.1329 0.3695 0.7148 0.405 -1.6087 -1.7357 -1.5995 -1.6123 -3.2398 -2.1858 -0.8567 -0.7489 2.1196 -1.3166 1.561 -0.7941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436805C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.3569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14620796037444668809 10316853 100 18410298020935143454 10669705 251 18340777056489911183 10981352 41 18202280329607413871 11069576 57 16154811458629807674 11089746 13 7925911482914676448 11135609 12 18412545401216321285 11963148 33 18335411387484070242 12342043 65 17988084366563248948 12422481 6 17775567537805466951 12596602 18 15697990872931889783 12623949 98 18201726141418411796 12760667 363 18261106405475544625 13533116 47 17275106120051327402 13673619 4 18272371957725236689 13690498 29 18114465561443550045 13782708 43 18201997712047654047 13878862 14 9799422061578263976 14123256 34 18334299786218648779 14211702 104 18409450284732094235 14216079 64 18410573994680590591 14251764 30 18413393137814060501 14347332 77 18261109643300754189 14556957 393 15430037617711289999 14767858 380 17167585981402816808 15183329 4 18186802495748743771 15352257 5 18272092686393913519 15510800 12 18058170527684642110 15721738 202 17560807589273291554 17492 89 18337386029300272864 1768 124 18130223860829915839 18335252 114 11386358249783865856 19301679 30 18341060666275292477 20028762 73 18335696156694915786 20554085 129 10735879431191925877 20691028 202 10303820886754851963 20715895 44 8574425414008535990 21267235 1 18187364350601477601 21315759 148 18131063797424056960 21585482 310 18188503475082253315 21623969 137 17988918955892003622 21774942 28 11891595919578237614 21859007 373 13182200413698931153 22149856 69 18272940409658430176 22864921 267 17416987079241217743 2303208 19 18272650112786965101 23424784 1240 18200597990769981470 23522609 53 17897189986268692709 25269216 80 17968110698130283469 268830 7 14404596832776866008 2748736 6 10735875063083942315 2838139 119 8070036558136830721 3004659 81 18113056055781288413 3089732 80 18341616983950409351 312425 54 17203607120980707063 33382 64 18059858342114012314 3388396 114 16226919703544150972 3459 39 11239717431579845971 3472631 163 7853572400809310273 439807 62 18335987445692899198 46194498 28 18409448098757700060 465052 167 18337392750929385613 5104073 3 17916298351586450912 56633871 153 18271805778811048895 59682541 52 14779541292484555403 60123966 16 12901837078084034834 6700243 42 18044667390828235516 6712543 237 17275385422138733143 7918774 8 18410296904422228159 7970288 3 18337387249250612551 9831232 110 18410859837080060799 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.8 19.79 3.28 1.54 20.48 0.48 -0.12 -16.11 -2.26 0.8 1.4 -2.26 -0.62 2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1113.765 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 301.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 15 24 13 31 19 32 34 17 33 21 27 11 22 16 25 10 23 29 7 4 9 2 20 14 28 26 18 30 8 5 6 12 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 14 0.36 15 0.36 18 0.57 19 -0.01 2 -0.08 20 -0.15 21 -0.15 22 0.44 23 0.05 24 -0.15 25 -0.15 26 0.17 27 -0.11 3 -0.57 4 -0.65 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 22 26 27 rings 5 6 14 15 16 17 rings 5 9 10 11 12 13 rings 6 19 20 21 23 24 25 rings 27 0 0 0 0 0 0 0 1 5