PC-Compounds ::= { { id { id cid 70799071 }, atoms { aid { 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 12, 42, 16, 43, 4, 6, 9, 20, 5, 11, 21, 13, 14, 22, 8, 12, 8, 10, 15, 23, 16, 10, 24, 17, 25, 26, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 37, 38, 39, 19, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 8, top 10, bottom 15, below 23, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 806, 10, -4 }, { -38086, 10, -4 }, { 909, 10, -3 }, { 18582, 10, -4 }, { 33371, 10, -4 }, { -5116, 10, -4 }, { -11844, 10, -4 }, { -15042, 10, -4 }, { 1031, 10, -3 }, { 933, 10, -4 }, { 13315, 10, -4 }, { -8481, 10, -4 }, { 42771, 10, -4 }, { 38823, 10, -4 }, { -11077, 10, -4 }, { -28121, 10, -4 }, { 2572, 10, -4 }, { -21495, 10, -4 }, { -31314, 10, -4 }, { 12064, 10, -4 }, { 18468, 10, -4 }, { 34009, 10, -4 }, { -19977, 10, -4 }, { 19158, 10, -4 }, { 1385, 10, -3 }, { 3265, 10, -4 }, { 19361, 10, -4 }, { 42082, 10, -4 }, { 53189, 10, -4 }, { 40517, 10, -4 }, { 37837, 10, -4 }, { 49443, 10, -4 }, { 33691, 10, -4 }, { -3923, 10, -4 }, { -20887, 10, -4 }, { -895, 10, -3 }, { -5684, 10, -4 }, { 11896, 10, -4 }, { 2682, 10, -4 }, { -24131, 10, -4 }, { -41427, 10, -4 }, { -3358, 10, -4 }, { -46368, 10, -4 } }, y { { -29828, 10, -4 }, { 7328, 10, -4 }, { -2409, 10, -4 }, { -5557, 10, -4 }, { -1661, 10, -4 }, { -6683, 10, -4 }, { 17674, 10, -4 }, { 2811, 10, -4 }, { 12181, 10, -4 }, { 21366, 10, -4 }, { 949, 10, -4 }, { -20321, 10, -4 }, { -4498, 10, -4 }, { -835, 10, -3 }, { 22454, 10, -4 }, { -1555, 10, -4 }, { 35725, 10, -4 }, { -24504, 10, -4 }, { -15123, 10, -4 }, { -7961, 10, -4 }, { -16398, 10, -4 }, { 9181, 10, -4 }, { 22973, 10, -4 }, { 15247, 10, -4 }, { 11855, 10, -4 }, { -2439, 10, -4 }, { -2169, 10, -4 }, { -14962, 10, -4 }, { -2492, 10, -4 }, { 187, 10, -3 }, { -19243, 10, -4 }, { -6024, 10, -4 }, { -4911, 10, -4 }, { 30592, 10, -4 }, { 26409, 10, -4 }, { 14553, 10, -4 }, { 3875, 10, -3 }, { 37397, 10, -4 }, { 42318, 10, -4 }, { -35045, 10, -4 }, { -1852, 10, -3 }, { -38611, 10, -4 }, { 2475, 10, -4 } }, z { { -6977, 10, -4 }, { 5019, 10, -4 }, { -6728, 10, -4 }, { 4885, 10, -4 }, { 2253, 10, -4 }, { -3605, 10, -4 }, { -59, 10, -4 }, { -541, 10, -4 }, { -10254, 10, -4 }, { -7373, 10, -4 }, { 17717, 10, -4 }, { -3871, 10, -4 }, { 14001, 10, -4 }, { -10412, 10, -4 }, { 14518, 10, -4 }, { 2172, 10, -4 }, { -11494, 10, -4 }, { -1133, 10, -4 }, { 1883, 10, -4 }, { -15716, 10, -4 }, { 667, 10, -3 }, { 672, 10, -4 }, { -521, 10, -3 }, { -1578, 10, -3 }, { 17399, 10, -4 }, { 20283, 10, -4 }, { 26307, 10, -4 }, { 17153, 10, -4 }, { 11262, 10, -4 }, { 22606, 10, -4 }, { -9833, 10, -4 }, { -11782, 10, -4 }, { -19432, 10, -4 }, { 16064, 10, -4 }, { 17458, 10, -4 }, { 21733, 10, -4 }, { -18019, 10, -4 }, { -16994, 10, -4 }, { -2766, 10, -4 }, { -1361, 10, -4 }, { 3956, 10, -4 }, { -6669, 10, -4 }, { 6582, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04384EDF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 526988, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30468, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17550410444207275224", "10967382 1 18338525123119828223", "11132069 177 18413105035275466330", "11578080 2 17387944668924832188", "12011746 2 18342173311222034845", "12553582 1 18333732429143686366", "12633257 1 18059562599277096154", "13132413 78 18267020755034327516", "13140716 1 18339933730917328489", "13172582 1 18410578405026285103", "14178342 30 18270696289857913787", "14181834 199 17973156511239900076", "14614273 12 18122899837356008589", "14817 1 16089029821186879737", "14955137 171 18193303895150166185", "15375462 189 17749385975029346330", "16752209 62 18189599580040659029", "16945 1 18338791226076082036", "17804303 29 18272374178486994690", "19049666 15 17702385053130602274", "19868273 325 18335413586601192854", "19930374 2 18119239576121624133", "200 152 16443058362416852314", "20510252 161 18201718410208435248", "20559304 39 17835802271892873295", "20600515 1 18341330067191884708", "20871998 184 18191581960835307924", "20905425 154 17621611930644765061", "21330990 113 18269000782270690046", "21501502 16 18051420861934469175", "22112679 90 18335154093362360644", "22344851 341 17617392017812948893", "2334 1 18123758814030712103", "23366157 5 17680710624729693452", "23402539 116 18342164553514810022", "23419403 2 17262100134007325941", "23557571 272 18342177830091970060", "23559900 14 18130795538567845406", "238 59 16533683129739856669", "2748010 2 18339632438518408837", "3250762 1 17472978398292411567", "34934 24 18186792574036393856", "4175511 71 18335146443809029852", "427121 178 16912038455580780665", "465052 167 18041011682433627555", "5255222 1 17114401242668471621", "589210 1 17833552679560418551", "6992083 37 18410019844218223553", "7364860 26 17907863160117794476", "77492 1 17748832903806686718", "81228 2 18410856551387582178", "90316 7 18261663797045043560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37927, 10, -2 }, { 55, 10, -1 }, { 321, 10, -2 }, { 13, 10, -1 }, { 317, 10, -2 }, { 14, 10, -1 }, { 38, 10, -2 }, { -241, 10, -2 }, { 127, 10, -2 }, { -135, 10, -2 }, { -99, 10, -2 }, { 81, 10, -2 }, { 4, 10, -1 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 797677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 15, 17, 12, 6, 3, 10, 5, 7, 9, 4, 8, 1, 13, 16, 14, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 -0.53", "10 -0.28", "12 0.08", "16 0.08", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.53", "24 0.15", "3 0.28", "40 0.15", "41 0.15", "42 0.45", "43 0.45", "6 -0.14", "7 0.28", "8 -0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 donor", "1 11 hydrophobe", "1 2 donor", "3 5 13 14 hydrophobe", "6 3 6 7 8 9 10 rings", "6 6 8 12 16 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 327 } } }