PC-Compounds ::= { { id { id cid 70702451 }, 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 }, element { s, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 5, 6, 9, 10, 7, 18, 7, 11, 8, 20, 21, 10, 12, 13, 10, 14, 22, 15, 23, 16, 24, 17, 25, 26, 27, 28, 18, 29, 19, 30, 19, 31, 32, 33 }, order { single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 14, below 22, 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 }, conformers { { x { { -1479, 10, -4 }, { 30062, 10, -4 }, { 8585, 10, -4 }, { 18697, 10, -4 }, { 549, 10, -3 }, { -19275, 10, -4 }, { 13321, 10, -4 }, { -24015, 10, -4 }, { 29649, 10, -4 }, { 16513, 10, -4 }, { 3016, 10, -4 }, { -25925, 10, -4 }, { -26538, 10, -4 }, { 41661, 10, -4 }, { 8374, 10, -4 }, { -30359, 10, -4 }, { -30972, 10, -4 }, { 16076, 10, -4 }, { -32883, 10, -4 }, { -24675, 10, -4 }, { -21575, 10, -4 }, { 30206, 10, -4 }, { -2969, 10, -4 }, { -24013, 10, -4 }, { -2519, 10, -3 }, { 40935, 10, -4 }, { 42565, 10, -4 }, { 50855, 10, -4 }, { 6594, 10, -4 }, { -31848, 10, -4 }, { -32951, 10, -4 }, { 20486, 10, -4 }, { -36337, 10, -4 } }, y { { 3746, 10, -4 }, { -28782, 10, -4 }, { -17156, 10, -4 }, { 10386, 10, -4 }, { 11537, 10, -4 }, { 624, 10, -3 }, { 4726, 10, -4 }, { -121, 10, -4 }, { -15241, 10, -4 }, { -9419, 10, -4 }, { 25026, 10, -4 }, { -13926, 10, -4 }, { 7738, 10, -4 }, { -9381, 10, -4 }, { 31204, 10, -4 }, { -19873, 10, -4 }, { 1794, 10, -4 }, { 23513, 10, -4 }, { -12012, 10, -4 }, { 1925, 10, -4 }, { 16952, 10, -4 }, { -13543, 10, -4 }, { 30963, 10, -4 }, { -20168, 10, -4 }, { 18515, 10, -4 }, { -11133, 10, -4 }, { 1396, 10, -4 }, { -14213, 10, -4 }, { 41711, 10, -4 }, { -30622, 10, -4 }, { 7916, 10, -4 }, { 27857, 10, -4 }, { -1664, 10, -3 } }, z { { -22798, 10, -4 }, { 291, 10, -3 }, { -6317, 10, -4 }, { 11936, 10, -4 }, { -8281, 10, -4 }, { -19991, 10, -4 }, { 898, 10, -4 }, { -7361, 10, -4 }, { 4799, 10, -4 }, { -593, 10, -4 }, { -5986, 10, -4 }, { -6792, 10, -4 }, { 3882, 10, -4 }, { -2382, 10, -4 }, { 526, 10, -3 }, { 5022, 10, -4 }, { 15695, 10, -4 }, { 13834, 10, -4 }, { 16265, 10, -4 }, { -28502, 10, -4 }, { -20166, 10, -4 }, { 15592, 10, -4 }, { -12846, 10, -4 }, { -15482, 10, -4 }, { 3588, 10, -4 }, { -13171, 10, -4 }, { -745, 10, -4 }, { 1073, 10, -4 }, { 7243, 10, -4 }, { 5466, 10, -4 }, { 24445, 10, -4 }, { 22745, 10, -4 }, { 25463, 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 "0436D57300000001" }, { 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 { 506086, 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 { 20298, 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 { "10764073 3 13610623934240753628", "11140007 195 17967829219254491089", "11471102 22 18266161993366159325", "121448 382 12036028922422694892", "12202030 40 18040707082714437989", "12506688 2 18336266756290584642", "12553582 1 18269270175631302914", "12633257 1 18129402478567800739", "12714826 92 17822292314702915695", "12788726 201 17692235353646048232", "128993 33 14906243601206223425", "13027679 85 18336824182752559245", "13132413 78 18272380749797500664", "13533116 47 18265624358889237699", "13965767 371 17203065065874629681", "13994607 96 12820997731175765610", "14251732 17 11383842528403560598", "14251764 30 18130241371548842382", "14817 1 7815570530010895565", "15664445 248 12037440799118153355", "16945 1 18120367924259980877", "17357990 137 16845021232965463685", "21061003 4 18411981334302312479", "21330990 113 16054939493701772556", "238078 22 18262813869333835366", "2748010 2 18192405615440675308", "3286 77 18337961189645419251", "3797600 57 16912864506593164987", "458136 41 17975987783910100900", "5262128 65 16371296648385886469", "549884 4 11094796348851772135", "568465 68 18336259063872386190", "576247 118 18338233761075595936", "5845 1 13505493996691122341", "6992083 37 17203313507998844996", "7097593 13 18271253802013414635", "81228 2 17766274271979746380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37674, 10, -2 }, { 586, 10, -2 }, { 299, 10, -2 }, { 179, 10, -2 }, { 26, 10, -2 }, { 57, 10, -2 }, { 54, 10, -2 }, { -391, 10, -2 }, { -194, 10, -2 }, { -216, 10, -2 }, { -67, 10, -2 }, { 1, 10, 0 }, { 49, 10, -2 }, { 67, 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 { 785621, 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 { 2159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 118, 120, 121, 125, 66, 131, 113, 60, 47, 35, 70, 41, 69, 122, 30, 20, 45, 95, 29, 50, 74, 90, 101, 82, 116, 28, 99, 33, 14, 126, 63, 86, 31, 26, 27, 105, 24, 123, 38, 93, 127, 107, 25, 135, 78, 46, 39, 73, 71, 114, 34, 36, 17, 76, 100, 65, 109, 62, 21, 68, 59, 56, 4, 15, 110, 44, 104, 88, 9, 19, 97, 43, 64, 5, 108, 115, 134, 111, 48, 22, 23, 75, 132, 54, 8, 53, 40, 84, 103, 37, 16, 13, 32, 137, 52, 12, 128, 49, 10, 42, 11, 96, 67, 57, 61, 130, 102, 81, 55, 83, 58, 18, 87, 98, 124, 117, 72, 106, 94, 91, 79, 89, 85, 92, 6, 133, 136, 77, 51, 80, 112, 7, 119, 129, 3 } } } } }, 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 { "26", "1 -0.33", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.34", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.1", "6 0.37", "7 0.4", "8 -0.14", "9 0.4" } }, { 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 { 5, 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 { "4", "1 3 acceptor", "1 4 acceptor", "6 4 5 7 11 15 18 rings", "6 8 12 13 16 17 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }