PC-Compounds ::= { { id { id cid 56046338 }, 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, 46 }, element { s, f, f, f, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 12, 17, 25, 25, 25, 19, 9, 9, 15, 19, 24, 20, 11, 13, 14, 26, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 16, 37, 38, 25, 39, 40, 20, 22, 19, 21, 23, 21, 41, 23, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, double, single, double, single, single, single, single, 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, 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, 46 }, conformers { { x { { 3352, 10, -3 }, { -18087, 10, -4 }, { -2466, 10, -3 }, { -5677, 10, -4 }, { -31578, 10, -4 }, { 22432, 10, -4 }, { 22077, 10, -4 }, { -33166, 10, -4 }, { 18759, 10, -4 }, { 31728, 10, -4 }, { 30465, 10, -4 }, { 35311, 10, -4 }, { 27404, 10, -4 }, { 23394, 10, -4 }, { -26405, 10, -4 }, { -25643, 10, -4 }, { 15881, 10, -4 }, { -11783, 10, -4 }, { -26203, 10, -4 }, { 10508, 10, -4 }, { -3324, 10, -4 }, { 7423, 10, -4 }, { -6409, 10, -4 }, { -47578, 10, -4 }, { -18391, 10, -4 }, { 42239, 10, -4 }, { 19981, 10, -4 }, { 36312, 10, -4 }, { 29838, 10, -4 }, { 45901, 10, -4 }, { 16908, 10, -4 }, { 28655, 10, -4 }, { 3346, 10, -3 }, { 13095, 10, -4 }, { 27715, 10, -4 }, { 23037, 10, -4 }, { -31796, 10, -4 }, { -16327, 10, -4 }, { -20717, 10, -4 }, { -35789, 10, -4 }, { -7568, 10, -4 }, { 11324, 10, -4 }, { -12893, 10, -4 }, { -52146, 10, -4 }, { -51872, 10, -4 }, { -49645, 10, -4 } }, y { { 13136, 10, -4 }, { -37541, 10, -4 }, { -32913, 10, -4 }, { -25099, 10, -4 }, { 28161, 10, -4 }, { 38115, 10, -4 }, { 187, 10, -2 }, { 7544, 10, -4 }, { 26163, 10, -4 }, { -26904, 10, -4 }, { -11543, 10, -4 }, { -4915, 10, -4 }, { -33353, 10, -4 }, { -32599, 10, -4 }, { -4367, 10, -4 }, { -15533, 10, -4 }, { 14785, 10, -4 }, { 16853, 10, -4 }, { 17928, 10, -4 }, { 20865, 10, -4 }, { 21898, 10, -4 }, { 9738, 10, -4 }, { 10771, 10, -4 }, { 7971, 10, -4 }, { -27861, 10, -4 }, { -29548, 10, -4 }, { -9074, 10, -4 }, { -7746, 10, -4 }, { -8401, 10, -4 }, { -7171, 10, -4 }, { -31203, 10, -4 }, { -44226, 10, -4 }, { -29563, 10, -4 }, { -28902, 10, -4 }, { -30094, 10, -4 }, { -43538, 10, -4 }, { -783, 10, -3 }, { -1826, 10, -4 }, { -12067, 10, -4 }, { -18426, 10, -4 }, { 26631, 10, -4 }, { 5069, 10, -4 }, { 6916, 10, -4 }, { -753, 10, -4 }, { 17039, 10, -4 }, { 7855, 10, -4 } }, z { { 10994, 10, -4 }, { 7223, 10, -4 }, { -13045, 10, -4 }, { -5752, 10, -4 }, { 8471, 10, -4 }, { -12443, 10, -4 }, { -22681, 10, -4 }, { -243, 10, -3 }, { -13184, 10, -4 }, { -532, 10, -4 }, { -801, 10, -4 }, { 12082, 10, -4 }, { -13709, 10, -4 }, { 10976, 10, -4 }, { -7522, 10, -4 }, { 2826, 10, -4 }, { 8494, 10, -4 }, { 5557, 10, -4 }, { 4027, 10, -4 }, { -2851, 10, -4 }, { -4319, 10, -4 }, { 18372, 10, -4 }, { 16902, 10, -4 }, { -4472, 10, -4 }, { -2184, 10, -4 }, { 1187, 10, -4 }, { -2844, 10, -4 }, { -9284, 10, -4 }, { 20867, 10, -4 }, { 13707, 10, -4 }, { -15945, 10, -4 }, { -13349, 10, -4 }, { -22008, 10, -4 }, { 1073, 10, -3 }, { 2071, 10, -3 }, { 10451, 10, -4 }, { -16426, 10, -4 }, { -10929, 10, -4 }, { 11945, 10, -4 }, { 5815, 10, -4 }, { -13154, 10, -4 }, { 2738, 10, -3 }, { 24727, 10, -4 }, { 278, 10, -4 }, { -136, 10, -4 }, { -15212, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357330200000004" }, { 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 { 651822, 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 { 35624, 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 { "10616163 171 18194959862424346130", "11513181 2 17631721656584353110", "12156800 1 15155378831061182266", "12553582 1 17546163468854339091", "13122387 1 18123746452825300842", "13402501 40 17912922782180673062", "13583140 156 17416092067785711168", "13761468 95 12938760477624776975", "14178342 30 18339066190346829904", "17093844 170 18339344306542895090", "17492 54 18118409444811147607", "17980427 23 17607783295947139384", "1813 80 17897448293985560304", "19591789 44 18124870162598989923", "20600515 1 18197224637571811262", "20905425 154 18201158883143748558", "21330990 113 17472704619934583652", "23559900 14 18200576116570219016", "338550 245 18409443709327061735", "35225 105 17406543715631235830", "463206 1 18263384533254008452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46895, 10, -2 }, { 687, 10, -2 }, { 525, 10, -2 }, { 158, 10, -2 }, { 207, 10, -2 }, { 272, 10, -2 }, { -22, 10, -2 }, { 197, 10, -2 }, { 0, 10, 0 }, { -144, 10, -2 }, { -157, 10, -2 }, { -92, 10, -2 }, { -7, 10, -1 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 939663, 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 { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 102, 1, 61, 105, 115, 41, 45, 111, 108, 26, 70, 116, 53, 104, 72, 107, 118, 35, 98, 78, 46, 112, 80, 33, 106, 57, 114, 69, 91, 25, 109, 101, 93, 40, 34, 120, 90, 37, 68, 64, 74, 32, 38, 77, 54, 87, 73, 9, 65, 103, 110, 119, 59, 5, 58, 13, 67, 88, 96, 55, 15, 23, 39, 47, 94, 83, 52, 3, 97, 29, 84, 66, 44, 95, 48, 24, 117, 7, 121, 56, 28, 22, 89, 99, 82, 43, 16, 27, 63, 113, 79, 2, 71, 76, 14, 42, 62, 30, 18, 60, 85, 81, 6, 100, 19, 17, 21, 36, 49, 75, 20, 8, 51, 122, 31, 50, 12, 86, 10, 11, 92 } } } } }, 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 { "23", "1 -0.33", "12 0.23", "15 0.3", "17 0.1", "18 0.09", "19 0.54", "2 -0.34", "20 0.13", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.3", "25 1.02", "3 -0.34", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.66", "9 0.91" } }, { 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 { 1, 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 { "7", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 10 13 14 hydrophobe", "4 1 10 11 12 hydrophobe", "6 17 18 20 21 22 23 rings" } } }, count { heavy-atom 25, 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 } } }