PC-Compounds ::= { { id { id cid 57288512 }, 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, 44, 45 }, element { s, p, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 3, 4, 5, 17, 6, 7, 8, 45, 9, 10, 11, 12, 13, 14, 15, 16, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 18, 19, 17, 39, 20, 20, 40, 41, 42, 43, 44 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, 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, 44, 45 }, conformers { { x { { -33643, 10, -4 }, { 18829, 10, -4 }, { -4036, 10, -3 }, { -27564, 10, -4 }, { -43527, 10, -4 }, { 15871, 10, -4 }, { 27795, 10, -4 }, { 2258, 10, -4 }, { 10957, 10, -4 }, { 2904, 10, -3 }, { 5274, 10, -4 }, { 3462, 10, -3 }, { 38357, 10, -4 }, { 17775, 10, -4 }, { -375, 10, -4 }, { -7972, 10, -4 }, { -20834, 10, -4 }, { -13236, 10, -4 }, { 10202, 10, -4 }, { -23467, 10, -4 }, { 5418, 10, -4 }, { 3869, 10, -4 }, { 18668, 10, -4 }, { 26798, 10, -4 }, { 35969, 10, -4 }, { 34244, 10, -4 }, { -1125, 10, -4 }, { 10269, 10, -4 }, { -985, 10, -4 }, { 42163, 10, -4 }, { 27701, 10, -4 }, { 39817, 10, -4 }, { 45685, 10, -4 }, { 35616, 10, -4 }, { 44661, 10, -4 }, { 18244, 10, -4 }, { 7505, 10, -4 }, { 21373, 10, -4 }, { -7659, 10, -4 }, { -15427, 10, -4 }, { 12938, 10, -4 }, { 19105, 10, -4 }, { 6087, 10, -4 }, { -33417, 10, -4 }, { -477, 10, -2 } }, y { { -7718, 10, -4 }, { 876, 10, -4 }, { -11845, 10, -4 }, { -19763, 10, -4 }, { -274, 10, -4 }, { -17573, 10, -4 }, { 3931, 10, -4 }, { 7634, 10, -4 }, { -20184, 10, -4 }, { -25084, 10, -4 }, { -22255, 10, -4 }, { 17671, 10, -4 }, { -7046, 10, -4 }, { 3601, 10, -4 }, { 21318, 10, -4 }, { -1298, 10, -4 }, { 3453, 10, -4 }, { 2607, 10, -3 }, { 31347, 10, -4 }, { 17139, 10, -4 }, { -29727, 10, -4 }, { -13836, 10, -4 }, { -23154, 10, -4 }, { -34521, 10, -4 }, { -19949, 10, -4 }, { -28924, 10, -4 }, { -30286, 10, -4 }, { -26702, 10, -4 }, { -14665, 10, -4 }, { 186, 10, -2 }, { 25876, 10, -4 }, { 19416, 10, -4 }, { -3057, 10, -4 }, { -16079, 10, -4 }, { -8733, 10, -4 }, { -5308, 10, -4 }, { 6883, 10, -4 }, { 11026, 10, -4 }, { -11954, 10, -4 }, { 36707, 10, -4 }, { 37125, 10, -4 }, { 27375, 10, -4 }, { 38498, 10, -4 }, { 21068, 10, -4 }, { -18406, 10, -4 } }, z { { 4402, 10, -4 }, { -8577, 10, -4 }, { -992, 10, -3 }, { 9868, 10, -4 }, { 12048, 10, -4 }, { -6213, 10, -4 }, { 7078, 10, -4 }, { -5346, 10, -4 }, { 8097, 10, -4 }, { -8644, 10, -4 }, { -16289, 10, -4 }, { 6479, 10, -4 }, { 8995, 10, -4 }, { 18707, 10, -4 }, { -5969, 10, -4 }, { -2159, 10, -4 }, { 403, 10, -4 }, { -3402, 10, -4 }, { -9339, 10, -4 }, { -218, 10, -4 }, { 7762, 10, -4 }, { 13282, 10, -4 }, { 15197, 10, -4 }, { -13852, 10, -4 }, { -15404, 10, -4 }, { 138, 10, -4 }, { -12444, 10, -4 }, { -25028, 10, -4 }, { -21071, 10, -4 }, { 144, 10, -2 }, { 8314, 10, -4 }, { -3012, 10, -4 }, { 16216, 10, -4 }, { 14295, 10, -4 }, { 217, 10, -4 }, { 25026, 10, -4 }, { 17379, 10, -4 }, { 26043, 10, -4 }, { -1823, 10, -4 }, { -3849, 10, -4 }, { -471, 10, -4 }, { -14212, 10, -4 }, { -16588, 10, -4 }, { 1667, 10, -4 }, { -9385, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A274000000001" }, { 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 { 1379527, 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 { 35577, 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 { "10064457 181 17703789283734163042", "10165383 225 17916583279933255800", "10366900 7 18272647982498965307", "10906281 52 18334584576741644669", "1100329 8 17832984228223876580", "11680986 33 18267866090613785221", "12011746 2 18337105773920084244", "12382932 28 18336825290775084633", "12553582 1 18335717056474698061", "12633257 1 18050278172588977952", "13140716 1 18049165758937551041", "13224815 77 18343017791918189367", "13294875 104 13730724181668384898", "14178342 30 18340210695904415937", "14223421 5 18340483365992220360", "14251745 187 18266739074141727802", "14252887 29 18336276703429385995", "14787075 74 17460032010138217160", "14790565 3 17976833304078538244", "15219456 202 18199464364063368388", "16945 1 18335710484810777317", "17834072 14 18334846217516801293", "19049666 15 17838615557017901752", "20600515 1 17822296777152798229", "20645477 70 18116710914722021237", "20905425 154 18267021661430598070", "22802520 49 18124880053623874716", "23184049 29 18118400640207130106", "2334 1 18336831879444580493", "23388829 49 18341042034084865437", "23402539 116 18335408058978412858", "23526113 38 17192347833548150430", "23557571 272 18336824174072960288", "23559900 14 18267580195988632708", "2748010 2 18267299841903505933", "3286 77 17489012855686195738", "495365 180 17628894769350157569", "568465 68 17916567753515327528", "7364860 26 18338811111959688229", "81228 2 18190467060719674241", "84936 31 16916787306340866878", "8809292 202 17906739107115590838", "9709674 26 18196644099495145461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40168, 10, -2 }, { 631, 10, -2 }, { 325, 10, -2 }, { 137, 10, -2 }, { 352, 10, -2 }, { 89, 10, -2 }, { -16, 10, -2 }, { -191, 10, -2 }, { -187, 10, -2 }, { -67, 10, -2 }, { 103, 10, -2 }, { -4, 10, -1 }, { -33, 10, -2 }, { 72, 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 { 793548, 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 { 2411, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, 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 1.49", "15 -0.14", "16 -0.15", "17 -0.01", "18 -0.15", "19 0.14", "2 -0.35", "20 -0.15", "3 -0.68", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.5", "5 -0.65", "6 0.17", "7 0.17", "8 0.01" } }, { 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 { 4, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 1 3 4 5 anion", "4 6 9 10 11 hydrophobe", "4 7 12 13 14 hydrophobe", "6 8 15 16 17 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }