PC-Compounds ::= { { id { id cid 59680359 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 24, 28, 31, 29, 32, 8, 11, 13, 10, 18, 19, 9, 11, 14, 24, 47, 9, 10, 12, 33, 34, 15, 14, 16, 17, 35, 21, 20, 36, 22, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 23, 46, 23, 48, 49, 25, 26, 27, 28, 50, 30, 51, 29, 30, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 13782, 10, -4 }, { 33882, 10, -4 }, { 56914, 10, -4 }, { -23207, 10, -4 }, { -12623, 10, -4 }, { -22845, 10, -4 }, { -459, 10, -4 }, { -24175, 10, -4 }, { -23932, 10, -4 }, { -25211, 10, -4 }, { -2242, 10, -3 }, { -24687, 10, -4 }, { -22983, 10, -4 }, { -13192, 10, -4 }, { -2133, 10, -3 }, { -3724, 10, -3 }, { -21956, 10, -4 }, { -15276, 10, -4 }, { -3584, 10, -4 }, { -21107, 10, -4 }, { -1425, 10, -3 }, { -38298, 10, -4 }, { -26803, 10, -4 }, { 11868, 10, -4 }, { 23725, 10, -4 }, { 23294, 10, -4 }, { 35284, 10, -4 }, { 34422, 10, -4 }, { 45981, 10, -4 }, { 46412, 10, -4 }, { 21695, 10, -4 }, { 68319, 10, -4 }, { -32867, 10, -4 }, { -29261, 10, -4 }, { -23614, 10, -4 }, { -20682, 10, -4 }, { -46311, 10, -4 }, { -21726, 10, -4 }, { -20275, 10, -4 }, { -5938, 10, -4 }, { -21536, 10, -4 }, { 5749, 10, -4 }, { -7917, 10, -4 }, { -676, 10, -4 }, { -20276, 10, -4 }, { -5926, 10, -4 }, { -452, 10, -4 }, { -48071, 10, -4 }, { -27644, 10, -4 }, { 14407, 10, -4 }, { 35798, 10, -4 }, { 55032, 10, -4 }, { 22994, 10, -4 }, { 19657, 10, -4 }, { 13307, 10, -4 }, { 76058, 10, -4 }, { 66178, 10, -4 }, { 72411, 10, -4 } }, y { { -34736, 10, -4 }, { 20403, 10, -4 }, { 10792, 10, -4 }, { 20732, 10, -4 }, { -2303, 10, -4 }, { 8742, 10, -4 }, { -16037, 10, -4 }, { 7573, 10, -4 }, { 438, 10, -4 }, { 3194, 10, -4 }, { 20931, 10, -4 }, { -13818, 10, -4 }, { 32196, 10, -4 }, { -21717, 10, -4 }, { 33705, 10, -4 }, { -1979, 10, -3 }, { 44189, 10, -4 }, { -11051, 10, -4 }, { 8517, 10, -4 }, { 44838, 10, -4 }, { -35588, 10, -4 }, { -33662, 10, -4 }, { -41562, 10, -4 }, { -22629, 10, -4 }, { -13789, 10, -4 }, { -676, 10, -4 }, { -18612, 10, -4 }, { 7615, 10, -4 }, { 2793, 10, -4 }, { -10321, 10, -4 }, { 24547, 10, -4 }, { 5085, 10, -4 }, { -4701, 10, -4 }, { 10931, 10, -4 }, { 31237, 10, -4 }, { 34311, 10, -4 }, { -13791, 10, -4 }, { 53404, 10, -4 }, { -5776, 10, -4 }, { -15315, 10, -4 }, { -19531, 10, -4 }, { 4428, 10, -4 }, { 15153, 10, -4 }, { 14513, 10, -4 }, { 54641, 10, -4 }, { -42464, 10, -4 }, { -5955, 10, -4 }, { -38313, 10, -4 }, { -52363, 10, -4 }, { 2655, 10, -4 }, { -28781, 10, -4 }, { -14737, 10, -4 }, { 35006, 10, -4 }, { 18895, 10, -4 }, { 24296, 10, -4 }, { 12826, 10, -4 }, { 2343, 10, -4 }, { -3281, 10, -4 } }, z { { 4552, 10, -4 }, { 10671, 10, -4 }, { -1579, 10, -4 }, { -3006, 10, -4 }, { -26031, 10, -4 }, { 15874, 10, -4 }, { 4752, 10, -4 }, { -6745, 10, -4 }, { 5005, 10, -4 }, { -20813, 10, -4 }, { 10895, 10, -4 }, { 6022, 10, -4 }, { -10901, 10, -4 }, { 5882, 10, -4 }, { 17138, 10, -4 }, { 7171, 10, -4 }, { -4947, 10, -4 }, { -37417, 10, -4 }, { -29824, 10, -4 }, { 9556, 10, -4 }, { 689, 10, -3 }, { 8179, 10, -4 }, { 8039, 10, -4 }, { 4172, 10, -4 }, { 2675, 10, -4 }, { 7409, 10, -4 }, { -3465, 10, -4 }, { 6004, 10, -4 }, { -136, 10, -4 }, { -4871, 10, -4 }, { 16816, 10, -4 }, { -7967, 10, -4 }, { -20953, 10, -4 }, { -27443, 10, -4 }, { -21659, 10, -4 }, { 27944, 10, -4 }, { 7299, 10, -4 }, { -10636, 10, -4 }, { -45622, 10, -4 }, { -41253, 10, -4 }, { -34418, 10, -4 }, { -33871, 10, -4 }, { -37396, 10, -4 }, { -21137, 10, -4 }, { 14122, 10, -4 }, { 6934, 10, -4 }, { 3632, 10, -4 }, { 9076, 10, -4 }, { 8839, 10, -4 }, { 12609, 10, -4 }, { -7268, 10, -4 }, { -9751, 10, -4 }, { 19789, 10, -4 }, { 25975, 10, -4 }, { 9771, 10, -4 }, { -8258, 10, -4 }, { -18354, 10, -4 }, { -2201, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038EA66700000001" }, { 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 { 1153179, 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 { 50866, 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 17539712204273626407", "10764073 3 17843993419351494273", "107951 10 18126573323179942889", "11513181 2 15603158352061912044", "11720765 8 11060290577538924065", "12082328 90 18341344357840244068", "12156800 1 17695395573281373357", "12173636 292 18337107839704609295", "12788726 201 18339061710922747579", "138480 1 16320062283969722193", "14068700 675 18116720805335443430", "14279260 333 18055362332438419294", "14415360 78 17684082487721307750", "14955137 171 17974307704911379747", "15961568 22 17904765823505345072", "19319366 153 17836076780416974704", "19930381 70 17907578382253185385", "20600515 1 18055381234135470491", "22956985 138 16312476315322235690", "23419403 2 17324048900292499279", "350125 39 18338242673338704234", "469060 322 16805324426496466519", "497634 4 18187086182786281102", "508706 21 18340759395409530984", "5252454 2 17752498555235921582", "550186 7 18200050494235050158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 931, 10, -2 }, { 58, 10, -1 }, { 228, 10, -2 }, { 1892, 10, -2 }, { 176, 10, -2 }, { -28, 10, -1 }, { 43, 10, -2 }, { 2, 10, -2 }, { -699, 10, -2 }, { 242, 10, -2 }, { -166, 10, -2 }, { 5, 10, -1 }, { 87, 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 { 1355035, 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 { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 39, 30, 41, 37, 49, 44, 34, 12, 47, 11, 22, 40, 16, 36, 38, 42, 28, 48, 31, 8, 10, 23, 46, 15, 21, 25, 7, 19, 13, 32, 9, 17, 5, 20, 24, 50, 45, 3, 29, 33, 27, 14, 18, 4, 26, 6, 35, 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 { "44", "1 -0.57", "10 0.45", "11 0.14", "12 0.05", "13 -0.18", "14 0.12", "15 -0.11", "16 -0.15", "17 -0.15", "18 0.27", "19 0.27", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.33", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.55", "8 -0.33", "9 0.17" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 donor", "3 4 6 11 cation", "5 4 6 8 9 11 rings", "6 12 14 16 21 22 23 rings", "6 25 26 27 28 29 30 rings", "6 4 11 13 15 17 20 rings" } } }, count { heavy-atom 32, 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 2 } } }