71677804 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 16 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 15 15 16 16 17 18 19 21 21 22 14 19 12 20 8 12 25 20 22 33 14 22 21 35 36 9 23 24 15 16 11 12 19 14 20 17 18 21 17 26 18 27 28 29 30 31 32 34 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -3.9053 -0.5396 -1.6829 0.2798 -3.6752 -4.9013 4.997 1.5559 2.6041 -1.9409 -2.7907 -0.7099 4.542 -3.9019 2.9845 3.1924 3.9534 4.1613 -2.431 -2.6301 5.5775 -4.739 1.4311 1.8636 0.1222 2.5329 2.9028 4.2416 4.6094 -2.0174 6.3005 6.1514 -3.6538 -5.4678 5.7442 4.5644 -1.5512 -0.6295 1.6043 -1.9969 2.2631 0.8778 2.8936 -2.2777 -1.2721 -1.0143 0.1272 -1.1788 0.5949 -0.0276 -0.2722 -1.3384 0.6612 -0.4048 -2.0028 1.3709 1.5938 1.9792 -2.3027 -3.2821 -2.3961 -0.2077 -2.1123 1.4351 -0.4677 -2.9802 1.7178 1.2306 3.1631 2.8018 3.5327 3.3025 -1.569 1.8403 1.4984 0.1564 0.5179 -0.9943 -1.0912 0.7743 0.3782 0.0001 0.0182 0.7293 -0.3575 -0.7939 1.2734 -0.8848 0.9055 -1.2526 -0.8248 0.7549 -0.7506 -0.3283 1.8629 0.4623 -0.7637 2.2597 -1.5907 1.6122 -2.2407 -1.0318 0.0648 -1.6112 0.9887 -0.392 -1.3606 -0.2635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0445B76C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.1702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272086097802850450 10670039 82 18408608067710837748 10928967 22 11599734947811193604 12173636 292 18129084659504075495 12633257 1 14418145040465026382 12670546 177 17703789210629892318 12892183 10 11891339759334000118 13103583 49 8069763904901808870 13383661 66 13611380664508012365 13590594 115 17612588922132788002 13675066 3 13407070371068926154 1420 369 10303805480163445828 14251764 38 18044945807783449556 14739800 52 18123450925596313264 14790565 3 17628640752727534321 14848178 5 10663807555902655973 14848178 96 18407478860425923764 15183329 4 18336553742596702702 15342168 16 18113338583109531991 15475509 35 10228603343738697397 15475509 8 15913049777580305865 16994733 274 16444165579696253039 17959699 21 18411980230485135242 1813 80 12391506503365756658 20645477 70 13901610944667263882 21403212 168 8934183454365009999 21713013 43 16487252226798649406 21864079 5 18334863813908057690 22079108 93 17531537490625379499 22393880 68 18060134345392338054 22907989 373 17203339883298115947 22950370 63 10303823102973553826 23227448 37 18408886243798931701 235170 7 16630533946680115564 23557571 272 18131067177463130887 23559900 14 17630317545881400702 245318 6 17387710516056122468 255183 451 17267203054358540895 2838139 119 18264772237388130708 312425 83 18129675110043065430 3472631 163 18410293579922434085 34797466 226 16558172921497150297 351380 3 11311782782576487524 4028521 119 18343018865612611947 46194498 28 17201924945546918468 474 4 18113898238738569778 56633871 153 9222691993250700988 57724786 102 17385730179897721822 6034566 193 17605858003683390916 6328613 192 17896330285041228540 633830 44 18187362082394865986 67856867 119 18339346475639107826 7970288 3 11312056552071217828 960060 61 14908172062511680106 9981440 41 18334853969970324626 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.94 12.38 2.69 1.44 5.95 0.74 0.09 7.49 -5.09 -0.22 -0.26 0.22 -0.05 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 914.357 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 234.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 15 2 22 10 17 12 21 13 19 9 7 4 8 14 5 18 6 11 16 3 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 -0.09 11 -0.09 12 0.72 13 -0.14 14 0.17 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.57 20 0.72 21 0.41 22 0.45 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.37 34 0.06 35 0.36 36 0.36 4 -0.73 5 -0.49 6 -0.58 7 -0.99 8 0.44 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 cation 1 7 donor 5 1 10 11 14 19 rings 6 5 6 11 14 20 22 rings 6 9 13 15 16 17 18 rings 22 0 0 0 0 0 0 0 1 8