4385294 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 31 32 33 16 16 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 15 16 17 17 18 18 19 7 16 19 11 12 7 9 11 7 10 12 11 12 13 14 20 21 15 22 23 16 24 25 26 27 28 29 30 17 18 31 19 32 33 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 27 28 29 30 31 32 33 3.8261 -3.4221 1.0753 -1.2602 2.2773 1.0775 2.3457 -0.1445 3.5566 1.099 1.1053 -0.1855 -1.3089 4.0706 1.0454 -2.5941 -3.286 -4.5381 -4.7394 3.3878 4.3064 0.2104 1.9466 -1.3255 4.2516 3.354 5.0112 1.8973 0.136 1.0404 -2.9289 -5.2547 -5.5968 1.5231 -0.235 -2.7144 1.2874 -0.7312 1.3251 0.6783 -0.7441 -1.4373 2.7749 -1.5044 0.7077 -1.4097 -1.9434 3.5396 -0.8073 -0.6156 0.0214 0.2848 -2.3034 -0.8351 3.039 3.0871 -2.48 -1.1337 -2.6309 -2.4856 3.3176 3.2963 4.6171 -0.9099 0.274 0.7578 0.1334 -1.377 -0.5264 0.3119 -0.2129 0.2131 0.0418 -0.1068 -0.397 0.4717 -0.3035 0.1579 -0.1723 0.9371 -0.8368 -0.0025 1.1601 0.9227 -0.4144 -1.0487 -0.915 1.0581 1.0859 -0.3642 1.6496 1.3994 0.7971 -1.4856 -1.3974 -0.6436 2.1392 1.6934 -0.8719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0042EA0E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.6334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060412551951826999 10967382 1 18412263964904605556 11471102 20 18412261744385473095 116883 192 18268430127156788236 12173636 292 17186159210924115901 12236239 1 17632859724971736151 12553582 1 18340493265976539126 12644460 14 18335423499739133832 13134695 92 18408315588384284516 13140716 1 17907014337447418568 13583140 156 17169809284298475233 14178342 30 17837190938278563858 14790565 3 18121225547936739676 15042514 8 17833268619488000058 15196674 1 18412826906241971851 15219456 202 18333731338427461679 15536298 74 18202567288966762362 1601671 61 18336548325920457020 16945 1 18340487858448728343 1813 80 18200325315932866302 18186145 218 18270687574767779391 18785283 64 18189910883876736301 200 152 18060411388031286519 20645477 70 18411134727550107503 20739085 24 18338815437086648944 21029758 27 18336554832531614212 21041028 32 18340491058389735729 21267235 1 18341623572409090046 21639500 275 18341323509135279605 22182313 1 18337092494061001372 2255824 54 18340491169842152861 23175994 123 18334861563355938975 23184049 59 18342457049435676146 2334 1 17114942748066494140 23402539 116 18199457792595068406 23559900 14 18113620080083370506 25 1 18338234972050534783 2748010 2 18339916039878652676 3091708 16 9285534572178697016 34934 24 18340762758442444982 474 4 18340769355285364905 5104073 3 18412547630478538707 6049 1 17822289124075003901 7364860 26 18341896341508060808 7495541 125 18186811300505566523 81228 2 17979368455715894528 84936 182 17700692023961484201 9709674 26 18262801903565537139 9971528 1 17988924431827671342 9981440 41 17406815750032206353 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 377.01 8.18 3 0.99 4.62 1.85 0.02 -1.43 -0.86 -3.41 0.34 0.64 -0.03 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 771.968 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 220.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.38 10 0.3 11 0.62 12 0.62 13 -0.11 16 -0.01 17 -0.15 18 -0.15 19 -0.11 2 -0.08 24 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.42 6 -0.42 7 0.5 8 0.03 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 2 16 17 18 19 rings 6 5 6 7 8 11 12 rings 19 0 0 0 0 0 0 0 1 1