70702461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 14 14 14 15 15 15 11 8 10 7 12 13 14 13 9 17 18 8 9 11 10 13 12 16 15 19 20 21 22 23 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -4.4223 -0.6847 -2.5049 2.8339 2.2619 0.8977 -1.3084 -1.8812 0.1188 0.5659 -3.3084 -3.7555 1.9165 4.2229 5.0479 -4.7824 0.5097 1.9123 4.4486 4.449 4.8162 4.8157 6.1173 1.8355 1.6305 -2.1555 -0.0941 2.1356 -1.9458 -0.8842 0.3592 -0.8409 0.4598 0.316 -0.9849 0.9327 0.2526 -1.0166 -1.324 -2.8846 -1.9077 0.8442 0.8438 -1.6268 -1.6264 -0.7883 -0.0008 0.0004 -0.0003 -0.0002 0.0003 0.0009 0.0001 0.0001 0.0005 0.0007 -0.0002 -0.0003 0.0002 -0.0005 -0.001 -0.0005 0.0008 0.0012 -0.8943 0.8935 0.8783 -0.8804 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436D57D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 17.7204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18409722976068505723 10608611 8 18339922714131333937 10967382 1 18266458698692235109 11132069 177 18411412938314464168 11401426 45 18343578525526086932 12032990 46 18337393854187373795 12119455 92 17275100609143848828 12403259 226 18269269248108206209 12500047 106 18410851041123895861 12932764 1 17241028985798385489 13140716 1 18339084886065266601 13214271 11 18342173371441254367 13288520 33 18412266138263714910 13380535 76 18412825755364777463 13675066 3 18130784594452961906 13690532 89 18410011039994196034 14325111 11 18338799038743114081 14897335 6 18411980226791359797 15099037 51 18411418380059237612 15196674 1 18410855481893291520 15442244 35 18337954592301358804 15536298 74 18341611585550746008 16945 1 18410575059183470945 17804303 29 18410858767543253532 17834072 8 18342177730764527068 18186145 218 17822001055711550908 19422 9 18261958568997649676 200 152 17918268762243396277 20645477 56 18335422331787844165 21267235 1 18410019861794082291 221490 88 18191593162289286050 23402539 116 18201149988429761997 23463225 33 18408603699169635822 23493267 7 18113334206885757497 23559900 14 18343862230392846568 2748010 2 18267019651285592173 3004659 81 18260835852843514318 335352 9 18338516339600504221 4214541 1 18410855464486633985 5104073 3 18410574015496012392 53655031 270 18410856525385637328 559249 180 18336823100463271338 633830 44 17386006204017776952 6430166 295 18410292493153373717 7364860 26 18197499528131840383 77779 3 18337111267067295548 8809292 202 18261395606323155803 9709674 26 18265617774139746722 9981440 41 17326332632946099808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.61 8.7 2.23 0.62 5.99 0.14 0 -0.55 0 -1.23 0 -0.1 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 613.543 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 183.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 7 12 9 5 3 4 10 11 6 8 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 17 1 -0.06 10 -0.05 11 0.04 12 -0.11 13 0.81 14 0.28 16 0.15 17 0.4 18 0.4 2 -0.11 3 -0.11 4 -0.43 5 -0.57 6 -0.88 7 0.08 8 0.08 9 0.07 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 hydrophobe 1 5 acceptor 1 6 cation 1 6 donor 5 2 7 8 9 10 rings 5 3 7 8 11 12 rings 15 0 0 0 0 0 0 0 1 3