1278975 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 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 13 14 14 15 15 16 16 17 17 18 12 8 10 8 12 13 10 12 20 8 9 10 11 19 14 15 21 22 23 16 24 17 25 18 26 18 27 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 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 -5.7543 5.0118 -0.1006 2.2313 2.241 3.3567 0.9692 0.9613 -0.2016 2.2136 -1.5328 3.4601 2.3115 -2.1609 -2.1382 -3.4235 -3.4009 -4.0437 -0.2368 4.2368 2.831 2.8584 1.3172 -1.6883 -1.648 -3.9105 -3.8702 -1.1501 -1.2261 -1.3086 2.8254 -1.2805 0.8206 0.8012 -0.6869 1.4553 1.5984 0.8307 -0.5655 -2.7472 0.5296 0.553 -0.0627 -0.0393 -0.3472 2.5427 1.3292 -3.0882 -3.0828 -3.2011 0.7464 0.7882 -0.2965 -0.2546 0.0424 0.0379 -0.042 0.0072 -0.0052 0.0191 -0.0188 -0.0238 -0.0348 0.0036 -0.0163 0.0162 -0.0084 -1.2155 1.2001 -1.198 1.2177 0.0186 -0.0366 0.0344 0.8926 -0.8952 -0.025 -2.1701 2.1412 -2.1413 2.1743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001383FF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.4431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17822297872311456170 11471102 20 18409729581975866964 11543360 7 15792029860909553182 11615757 297 18342177760639289841 11806522 49 18409449159239750542 12236239 1 17847063294249358241 13140716 1 18267581489137883202 13533116 47 18271247222455761587 13862211 1 18337390440516912330 14251717 144 18411699906533149746 14252887 29 17917151594379814286 14350574 20 18334577944768515439 14386348 63 17749393672016928955 15375462 189 17989484147733625993 15635459 17 18259705588252853867 16945 1 18410855451965670508 1813 80 18129114346291405100 19422 9 18060706100007474081 19433438 38 17967808306357054879 19862831 5 13479141185195155767 200 152 18343016688317238009 20028762 73 18201997763403639615 20279233 1 17748828527234843227 204376 136 18121779697269770488 20645477 70 18334009523042576609 21267235 1 18341338828951633246 221490 88 18335706099654696106 2255824 54 18341335582362500396 23402539 116 18270114596545880022 23557571 272 17240477005782256541 23559900 14 16660368111914176365 26918003 58 18412263939472529051 2748010 2 18120663684630194712 2871803 45 18186516605550706531 3286 77 18407761438766176509 33824 294 18336263526174510890 465052 167 18412269449267061151 474 4 17699560652140017753 5104073 3 18341045229319098568 602551 16 15194994011755340797 77492 1 17703792539551371445 9709674 26 18334018289498284283 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.52 9.99 2.17 0.95 4.54 0.03 0 -4.63 -0.17 -2.29 0 0.94 0.07 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 744.849 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 209.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.11 10 0.62 11 0.03 12 0.5 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 0.15 2 -0.38 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 11 14 15 16 17 18 rings 6 5 6 7 8 10 12 rings 18 0 0 0 1 0 1 0 1 3