71752072 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 6 7 6 8 11 15 15 16 32 9 10 8 11 17 15 18 12 19 20 13 21 22 16 23 14 24 25 14 26 27 28 29 30 31 1 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 7 1 8 11 17 3 1 8 2 7 15 18 1 1 11 3 7 16 23 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 0.254 0.5283 -2.4711 -1.7094 -3.5624 1.1904 -0.8241 -0.81 1.7207 2.3333 -2.1819 2.5752 3.1864 3.707 -1.6908 -2.2456 -0.6427 -1.2324 0.8833 2.3065 2.9646 1.9302 -2.9604 1.9466 2.9934 4.0309 2.595 4.4194 4.2558 -1.5727 -1.9948 -3.5758 0.6717 -1.62 -0.3527 -2.4539 2.2487 -0.4178 0.2337 -1.2561 -0.6084 -0.119 0.6267 0.5714 1.0625 0.8605 -1.4626 2.0153 0.5793 -1.7986 -0.7326 -1.5348 -1.0097 0.0979 0.5106 1.4639 0.3584 1.193 1.9851 0.0263 1.7527 2.1052 2.7804 3.1437 0.2623 0.6777 -0.4659 -0.992 -0.5326 0.256 1.0886 0.9257 -1.1675 1.2336 0.5491 -1.6269 0.776 -0.6444 -0.2798 -0.06 2.1109 1.7764 -1.8651 -1.2236 1.3468 2.2305 1.3132 -1.7334 -2.6172 1.4621 0.8214 -0.6552 -0.9663 -0.9189 0.6811 -0.9128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446D98800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 27.6836 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 41.24 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17978223855785279919 11206711 2 18269834370887616363 11471102 22 13695868172988547076 11640471 11 18040431092368896188 11769659 78 11455882555455691672 12138202 97 18201999927928927902 12423570 1 16985167274280499618 12491281 212 17967535705088745768 12716758 59 18272939310083329314 12932764 1 18271537476050388546 13024252 1 17531534311869759651 13299463 15 17632589278743119390 13571099 52 18411132524474282872 13764800 53 18042143032089401329 14614273 12 18272657886662108923 15775835 57 18261393308378463136 15852999 172 17845645958909501222 16945 1 18340762753630740539 17134986 127 18193841435887394021 17357990 137 17603878788337790788 1741750 31 18341051813678023049 18186145 218 17916309346602592409 18522853 303 18335989735026070788 19868273 293 18411703175008543252 20511035 2 18045501906910300435 20525323 117 18260267494507817648 20645477 56 18343589559349948032 20653085 51 18262809462264580539 21069387 34 16485571997174924294 21524375 3 18190741934199503001 22094290 62 18043530499646335656 22802520 49 18058189279068010182 23402539 116 18267013049757561935 23557571 272 18129662035735315312 23559900 14 18059863814672812190 2748010 2 18269005201860745907 305870 269 18041278764410303202 77492 1 17749101236236076248 8030462 33 18187643669367332242 81228 2 18198068173486027659 88987 49 18341603832865517584 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 299.93 5.38 2.04 1.3 1.57 0.02 -0.12 2.85 -1 -2.06 -0.38 0.7 -0.11 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 640.593 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 168 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 6 7 4 2 5 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 12 1 -0.56 11 0.28 15 0.66 16 0.28 2 -0.56 3 -0.43 32 0.4 4 -0.57 5 -0.68 6 0.56 7 0.28 8 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 1 2 6 7 8 rings 5 3 7 8 11 15 rings 6 6 9 10 12 13 14 rings 16 3 2 1 0 0 0 0 1 2