262410 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 13 13 16 17 17 18 14 15 19 8 8 14 19 25 15 19 26 16 11 12 13 11 14 15 20 16 21 17 22 18 18 23 24 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -2.9124 -0.4832 -4.989 5.0776 3.5676 -3.9346 -2.7369 3.9353 0.8544 -1.5829 -0.4632 1.7553 1.2545 -2.8441 -1.5176 3.0307 2.5301 3.4182 -3.9599 -0.496 1.4352 0.5753 2.8313 4.4035 -4.819 -2.7381 1.8423 -0.9835 -1.5962 -1.1453 -1.5373 0.1194 -1.2737 -0.9687 0.9713 0.5012 1.1908 0.1141 1.6124 0.9047 -0.6383 -0.0978 1.4007 0.5454 -0.9615 2.0284 -0.3791 2.2827 1.9016 0.4042 0.3602 -2.0602 1.7263 -1.2528 -0.5258 0.2806 1.8251 0.5902 -0.8785 0.7688 -0.0187 0.2622 0.5211 0.6286 -1.1993 0.9371 -0.6896 0.1056 -1.7224 -1.07 -0.2885 1.2162 1.545 -1.7216 -2.6378 -1.5067 1.0294 -1.5223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004010A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.9015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411702080293029747 11132069 177 16845579742444693671 11471102 20 17385728027913579412 11578080 2 18264463187978295612 11725454 13 16054329216902823456 12236239 1 18410015446435560444 12403259 415 15841563958830639489 12670546 56 18409449202010380876 12892183 10 17774994662034898314 13581323 91 17918277562404714317 13583140 156 16630233702500856442 13675066 3 16128380367503255681 13760787 5 18040724674816190237 13862211 1 17917425497635429767 14178342 30 17774453672149002257 15219456 202 15410900634577239020 16752209 62 18059863878453509535 17349148 13 18272649078069164295 17804303 29 17775289386922303185 1813 80 18187933816262841454 18186145 218 15285361716790578880 19049666 15 15912225100044688800 19422 9 18408328795292570880 19784866 240 18333447642525644559 200 152 17967249797420942401 20645477 70 17167861988986360482 21065201 7 17560254538886755789 22112679 90 18412268324196658452 2255824 54 18188217618932634180 22646028 1 18410856577004314073 22646028 28 18409165519446567914 232386 152 18202560704824108620 23557571 272 16773529827428671089 23559900 14 17059232357971794292 23598291 2 18334588923032205668 296302 2 12319739167675767245 312423 11 18337122240460953437 465052 167 18338524165664290287 474 4 17901392513020328604 4990 188 15936400174058144943 5104073 3 17916873546808046995 5281201 14 16660359298746780679 573450 72 18343587321840720409 602551 16 17704075109649738822 6049 1 15357707404354972237 77492 1 18337121123801189436 7970288 3 17968649398921002458 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.72 9.02 1.71 1.45 0.97 0.04 -0.14 -4.25 -0.41 -0.56 -0.05 0.04 0.18 -2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 753.817 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 10 0.03 11 -0.18 12 -0.15 13 -0.15 14 0.62 15 0.62 16 0.13 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 3 -0.57 4 -0.52 5 -0.52 6 -0.49 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 10 14 15 19 rings 6 9 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 5