3015317 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 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 7 1 8 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 18 9 13 29 7 7 8 8 15 16 10 11 19 12 20 21 13 14 17 22 23 15 16 24 18 18 25 26 27 28 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 9 1 10 11 19 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 -2.5263 -0.536 3.4354 1.6451 1.2955 3.2022 2.2136 1.9756 -2.1111 -3.0115 -0.6361 -4.5052 0.0841 -0.025 1.4465 1.3376 -5.3577 2.0733 -2.3214 -2.8147 -2.7537 -4.7742 -4.7267 -0.6202 -6.4199 -5.1355 -5.1805 3.1353 -0.0769 1.0337 -2.3531 -2.1815 -3.3851 3.6311 2.6144 -2.2769 2.584 -0.0117 -0.0348 0.0309 -0.0727 -1.1467 1.2667 -1.0877 1.3258 -0.0849 0.1485 -0.9011 0.8633 -0.8968 0.7995 -0.9653 2.1701 -0.1138 -0.9625 0.8117 0.1978 -3.0364 1.5085 0.4348 -0.4184 -0.012 -0.0694 -0.4572 -0.1545 -0.1942 0.7313 -0.51 0.4146 -0.1719 0.2818 0.2607 -0.0116 -0.0323 -1.4317 -0.1685 1.3365 -1.1099 -1.138 0.4346 0.4242 0.3677 -1.1698 -2.0472 -2.0342 -0.3975 -0.0776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E029500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18130791153016210590 10756046 5 18270114755185760119 10967382 1 18410582798841164976 11471102 20 18409445882126917327 11680986 33 18337680809658626322 12553582 1 18121795932029748306 12730499 353 18263649622893457219 13009979 54 17702393853323309499 13380535 76 18265051516866042976 14178000 15 18340199679060048401 14250199 8 18411139117486419943 14251717 144 18411134731902837103 15502722 9 18410571825294623823 15842332 3 17917445194038613337 167882 2 18335701689066018628 16945 1 18338529594001253400 17134986 127 18120093037763505100 17539 30 17618218404064696902 193761 8 18194694880438972434 20473742 2 18334569140217499119 20612939 158 18410853244753394205 20645477 70 18335696161585494331 20671657 53 18268707200018841263 21029758 11 18337112242072331502 21499 59 18193555786366066789 21524375 3 17972596864269465672 21634736 98 18343016696891907295 21639500 275 18409727391653354821 221490 88 18336551598796436315 2255824 54 18412830170227323247 23114952 82 18261385646557630261 2334 1 17906463469210282568 23402539 116 18124875647220018398 23419403 2 17316444420044653446 23559900 14 18411975875515092835 23598291 2 18059025977389010249 25 1 18336825419798267749 25147074 1 17988936531114463545 257057 1 17977944588237084706 266924 1 18059864952375078097 2748010 2 18048899668602123330 3060560 45 18338234989426024892 3071541 12 18410867563578324976 3071541 37 18336269036775872164 352729 6 17979648049639581720 5281201 14 18335129861810855301 6025842 7 18339353163118978319 6992083 37 17624993642102189345 7364860 26 18411140246767393736 7471813 234 18130212771176552973 7615 1 17988932128583094057 77492 1 17846788386393687993 7832392 63 18051131385323319161 81228 2 17542511535434954032 81539 233 18261671592220664845 8272917 22 18411702088919972229 84936 182 18201155554887232665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 323.85 6.97 3.46 0.9 10.27 0.4 -0.05 0.07 2.7 -5.01 0.23 0.87 0.09 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 10 16 14 19 2 11 8 17 4 12 18 7 15 9 6 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.34 11 -0.14 13 0.08 14 -0.15 15 0.13 16 0.13 18 -0.15 2 -0.53 24 0.15 28 0.15 29 0.45 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 17 hydrophobe 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 11 13 14 15 16 18 rings 18 1 0 1 0 0 0 0 1 6