95447 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 8 8 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 23 4 24 4 5 17 6 18 7 9 8 10 11 19 12 20 13 21 14 22 15 25 16 26 15 27 16 28 29 30 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 1 4 5 17 3 1 4 2 3 6 18 3 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 0.2369 -0.1802 0.6351 -0.6199 1.5066 -1.4944 1.2715 -1.2766 2.5215 -2.5302 2.0753 -2.0946 3.3252 -3.3481 3.1021 -3.1302 1.2372 -1.2132 0.4757 -0.4756 2.7037 -2.7106 -0.3061 0.3404 1.9004 -1.924 4.1247 -4.1542 3.7274 -3.7665 -1.8076 -1.7749 -1.7466 -1.7327 -0.521 -0.5365 0.587 0.6032 -0.533 -0.5576 1.7171 1.7217 0.5971 0.561 1.7222 1.7006 -2.6413 -2.6394 0.6164 0.6551 -1.4041 -1.4388 -2.6068 -2.5887 2.5941 2.6099 0.6011 0.5448 2.6025 2.5719 -1.8213 1.8314 -0.4483 0.4637 -0.2853 0.2926 -1.0814 1.0669 0.6564 -0.6414 -0.9312 0.907 0.8068 -0.8015 0.013 -0.0273 -0.2466 0.2913 -1.8197 1.7991 1.2788 -1.2513 -1.9309 1.9438 -1.5476 1.5083 1.542 -1.5291 0.1305 -0.1523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000174D700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.6584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11640471 11 18410289215940391532 12162725 195 18410569591405305505 12491281 212 18411421738982002408 12654903 92 17123683354168672591 13299463 15 16630812118394283187 13571099 52 18260263010688483375 13764800 53 18193013700999467441 15276787 5 15719386218088441120 15775835 57 18410292514470110529 15848702 105 18267284608050275799 15852999 172 18409448089550170819 16945 1 18338804514715679179 17357779 13 13755498034300744429 18186145 218 18337393742734417549 18981168 100 18122662467371813923 192875 21 18339344332012446981 19765921 60 18410286987374390385 20361792 2 10879986930817502585 20510252 161 18048043153101845450 21524375 3 18410572889934790656 21947302 44 18339370664456568487 230 275 18339089193743020556 23419403 2 15302797055183054770 23557571 272 17703787076242155815 2748010 2 18268171853445561582 305870 269 18114457847307557699 353137 74 18412820266486218009 4340502 62 17967820406308491545 465052 167 8790594966702811541 474 4 18335141947316225169 568465 68 14707202227970794496 6333272 397 18260269650818738353 7364860 26 17843968035314195567 74978 22 18113907099635662508 7832392 63 17551522041682825809 81228 2 17462883022098140819 83771 10 10015581731077673981 94968 8 10375571707962849405 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.53 5.25 2.22 1.35 0.1 0.15 0 -3.09 -0.01 -0.02 -0.01 -0.02 0.34 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 681.263 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 174.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 12 14 6 5 3 8 9 15 11 7 13 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.42 30 0.15 4 0.42 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings 16 2 0 2 0 0 0 0 1 1