53426303 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 11 12 6 6 11 12 23 17 8 9 10 18 11 19 20 12 21 22 13 14 15 24 16 25 17 26 17 27 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 24 25 26 27 -4.0594 -4.055 5.1156 4.9234 -4.0235 4.4139 -1.29 -1.9231 -1.9204 0.2204 -3.4218 -3.4192 1.0213 0.8092 2.4107 2.1986 2.9994 -1.5466 -1.5144 -1.7311 -1.7277 -1.5104 -5.0337 0.5774 0.2053 3.0029 2.6225 2.303 -2.306 -0.0012 -0.0005 -0.0015 -0.0005 0.0014 1.2445 -1.2436 0.0014 1.2512 -1.2529 0.0012 0.0014 0.0007 0.0008 0.0005 0.0017 2.1497 1.307 -1.3072 -2.1476 -0.0025 0.0013 0.0017 0.0005 0.0007 0.015 0.0155 -0.9157 1.2711 -0.009 0.1245 -0.3772 0.2494 0.2482 -0.2448 0.0561 0.0561 -1.3869 1.0197 -1.2645 1.1422 0.0001 -1.4469 -0.2157 1.3269 1.3256 -0.2182 -0.1212 -2.3788 1.9228 -2.176 2.1432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F387F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.1766 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18410863169816088907 10912923 1 17894630366263868800 11315181 36 18186517735206077128 11471102 20 15913605060790067832 12236239 1 17603866702315422977 12500047 106 18340764858417734655 13167823 11 18333730217399156842 13214271 11 18130783456302732173 13583140 156 17988912371290368354 13675066 3 17846777425436694798 13760787 19 18335138657096729586 13760787 5 16081089273276543110 14386348 63 17704077295819571919 14573314 32 18272092664997867134 15219456 202 17704357645198353095 15375358 24 17703788089616963284 15653759 3 18201999945082397379 17834072 33 18114184172318432772 17862501 102 18040711489461659954 19026448 4 18131353003415343862 19026448 5 18113620092762199668 19422 9 17968098646072450206 19489759 90 18412823581683888795 200 152 16732978747669194463 20279233 1 17775007881806884055 20645477 56 18340210692015649801 20645477 70 16486415369558344676 21065201 7 18412546487811404750 21728266 224 18336535097189063867 2297311 6 18271820037273899933 23175994 123 16988567913331581025 23402539 116 18408599266610451292 23402655 69 16009014095278807671 23493267 7 18201718410245144195 23557571 272 18272943708198438341 23559900 14 18200320901234045646 4214541 1 18410575071788856452 474 4 17097504351916501588 573450 72 18260541216968364994 602551 16 18341049722034471258 77492 1 17676209074075509709 77779 3 18410856564319826792 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 316.41 9.72 1.48 1.1 4.88 0 0.06 0 -0.53 -3.06 -0.06 1.18 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 676.194 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 173.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 10 -0.14 11 0.57 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.13 2 -0.57 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.52 4 -0.52 5 -0.49 6 0.91 7 0.14 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 6 10 13 14 15 16 17 rings 6 5 7 8 9 11 12 rings 17 0 0 0 0 0 0 0 1 5