PC-Compounds ::= { { id { id cid 51409434 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 8, 12, 29, 14, 23, 11, 17, 10, 11, 13, 17, 21, 40, 9, 14, 30, 11, 31, 32, 12, 15, 16, 17, 33, 34, 18, 19, 35, 20, 36, 22, 37, 20, 38, 39, 24, 41, 42, 23, 43, 44, 25, 26, 27, 45, 28, 46, 29, 47, 29, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 14, below 30, parity clockwise, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 34284, 10, -4 }, { -59432, 10, -4 }, { 44612, 10, -4 }, { 17709, 10, -4 }, { -12477, 10, -4 }, { 6988, 10, -4 }, { -27971, 10, -4 }, { 38941, 10, -4 }, { 2706, 10, -3 }, { 7112, 10, -4 }, { 16996, 10, -4 }, { 1881, 10, -3 }, { -4674, 10, -4 }, { 49051, 10, -4 }, { -4938, 10, -4 }, { 18239, 10, -4 }, { -15172, 10, -4 }, { 62278, 10, -4 }, { -5331, 10, -4 }, { 6268, 10, -4 }, { -39924, 10, -4 }, { 66219, 10, -4 }, { 55119, 10, -4 }, { -45126, 10, -4 }, { -54316, 10, -4 }, { -40771, 10, -4 }, { -59152, 10, -4 }, { -45606, 10, -4 }, { -54797, 10, -4 }, { 44173, 10, -4 }, { 30652, 10, -4 }, { 22117, 10, -4 }, { -1857, 10, -4 }, { -8476, 10, -4 }, { -14302, 10, -4 }, { 27108, 10, -4 }, { 6834, 10, -3 }, { -14714, 10, -4 }, { 5978, 10, -4 }, { -29169, 10, -4 }, { -37826, 10, -4 }, { -47422, 10, -4 }, { 75932, 10, -4 }, { 53163, 10, -4 }, { -5777, 10, -3 }, { -3363, 10, -3 }, { -66301, 10, -4 }, { -42217, 10, -4 } }, y { { -973, 10, -4 }, { 30673, 10, -4 }, { 13436, 10, -4 }, { -32462, 10, -4 }, { -19684, 10, -4 }, { -13662, 10, -4 }, { -2225, 10, -3 }, { -7796, 10, -4 }, { -11377, 10, -4 }, { 377, 10, -4 }, { -20214, 10, -4 }, { 7209, 10, -4 }, { -21386, 10, -4 }, { 1167, 10, -4 }, { 7622, 10, -4 }, { 20981, 10, -4 }, { -21141, 10, -4 }, { -457, 10, -4 }, { 21316, 10, -4 }, { 2801, 10, -3 }, { -21809, 10, -4 }, { 1159, 10, -3 }, { 19715, 10, -4 }, { -7815, 10, -4 }, { -2712, 10, -4 }, { 85, 10, -4 }, { 10288, 10, -4 }, { 13085, 10, -4 }, { 18186, 10, -4 }, { -17148, 10, -4 }, { -1694, 10, -3 }, { -253, 10, -3 }, { -31847, 10, -4 }, { -17454, 10, -4 }, { 3034, 10, -4 }, { 26388, 10, -4 }, { -9216, 10, -4 }, { 26728, 10, -4 }, { 38652, 10, -4 }, { -23255, 10, -4 }, { -26231, 10, -4 }, { -28181, 10, -4 }, { 14044, 10, -4 }, { 29707, 10, -4 }, { -876, 10, -3 }, { -3762, 10, -4 }, { 14267, 10, -4 }, { 19238, 10, -4 } }, z { { 17767, 10, -4 }, { -8528, 10, -4 }, { -9311, 10, -4 }, { -1684, 10, -4 }, { -11607, 10, -4 }, { 6937, 10, -4 }, { 5526, 10, -4 }, { 1404, 10, -4 }, { -7509, 10, -4 }, { 9949, 10, -4 }, { -357, 10, -4 }, { 13934, 10, -4 }, { 11194, 10, -4 }, { -5511, 10, -4 }, { 921, 10, -3 }, { 16693, 10, -4 }, { 289, 10, -4 }, { -8923, 10, -4 }, { 11875, 10, -4 }, { 1554, 10, -3 }, { -2588, 10, -4 }, { -15222, 10, -4 }, { -15212, 10, -4 }, { -4174, 10, -4 }, { 4995, 10, -4 }, { -14814, 10, -4 }, { 3526, 10, -4 }, { -16285, 10, -4 }, { -7116, 10, -4 }, { 3803, 10, -4 }, { -16276, 10, -4 }, { -11701, 10, -4 }, { 12829, 10, -4 }, { 2069, 10, -3 }, { 6275, 10, -4 }, { 19944, 10, -4 }, { -7107, 10, -4 }, { 11072, 10, -4 }, { 1768, 10, -3 }, { 15564, 10, -4 }, { -12399, 10, -4 }, { 2238, 10, -4 }, { -19264, 10, -4 }, { -18819, 10, -4 }, { 13338, 10, -4 }, { -22043, 10, -4 }, { 10666, 10, -4 }, { -24566, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310721A00000001" }, { 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 { 822391, 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 { 40607, 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 { "10074138 170 10665807679376522912", "10670039 82 18187922928262179181", "11479125 193 17390250443550925604", "12293681 160 18341901792137941226", "12596602 18 15719386231584980505", "12717326 150 14832781681864842300", "12788726 201 17916867889766548537", "13690498 29 18126568061882344799", "13726171 33 18260837015598301984", "13914758 101 17967812765587908906", "13944108 23 17475223610407818109", "14251757 5 18410577326825996035", "14347329 18 18260542350823828920", "14767858 380 18343026571058591780", "14931854 50 18272077255140889005", "15183329 4 18411420630579688164", "15210252 30 18334576875865367468", "15238133 3 18336814347609949514", "1601671 61 18413101762399785995", "16067690 210 16805878481994916845", "16992727 255 18337676321386543068", "16994733 274 17458346372834661868", "17492 54 18342741780050215040", "17913733 40 13407064920876701464", "18608769 82 18262527004642887683", "20715895 44 18333735719520833836", "20771845 165 17620190275148810448", "21223535 225 17131559332353162145", "21279426 13 18272652384951440752", "21637258 2 14333418813797256862", "21792961 116 18410583894032062418", "221357 26 18271516620058613439", "22182313 1 18055626467951070128", "22393880 68 18059569260434255039", "23536364 44 18202009836534992041", "23559900 14 17916862542469085216", "23569914 152 17553776062284767494", "2838139 119 16950280732873470244", "392239 28 13407081413740762471", "4058900 60 18260552194915914459", "4098825 35 18113620075830692134", "508706 21 18338220661995107343", "5283173 99 18335423499522946556", "563151 74 15936405654932631728", "7808743 9 18040996275890109655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56581, 10, -2 }, { 1523, 10, -2 }, { 324, 10, -2 }, { 17, 10, -1 }, { 177, 10, -2 }, { 13, 10, -2 }, { 3, 10, -2 }, { -717, 10, -2 }, { -878, 10, -2 }, { 176, 10, -2 }, { 26, 10, -2 }, { -105, 10, -2 }, { -85, 10, -2 }, { 24, 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 { 1214858, 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 { 3138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 148, 169, 197, 214, 6, 224, 237, 220, 2, 115, 190, 195, 201, 252, 222, 173, 151, 35, 100, 108, 102, 21, 101, 143, 216, 242, 207, 103, 48, 64, 249, 60, 132, 156, 184, 235, 206, 223, 45, 41, 238, 26, 85, 177, 130, 154, 133, 229, 199, 88, 134, 65, 162, 210, 168, 55, 49, 239, 139, 163, 109, 240, 12, 11, 160, 7, 194, 42, 196, 186, 191, 4, 209, 137, 227, 155, 232, 174, 121, 119, 107, 182, 189, 179, 145, 81, 188, 226, 213, 51, 246, 76, 219, 8, 185, 181, 158, 113, 89, 166, 32, 69, 234, 230, 225, 3, 63, 221, 96, 178, 161, 126, 146, 180, 61, 122, 159, 10, 104, 153, 59, 192, 77, 106, 83, 245, 164, 71, 138, 204, 82, 142, 9, 95, 16, 202, 200, 176, 66, 40, 20, 114, 47, 18, 250, 128, 165, 27, 131, 251, 212, 125, 171, 74, 58, 30, 228, 118, 117, 248, 123, 53, 203, 22, 215, 243, 233, 73, 127, 52, 183, 56, 211, 23, 92, 120, 14, 205, 247, 25, 172, 135, 144, 87, 57, 15, 167, 129, 208, 231, 19, 5, 50, 98, 68, 111, 193, 141, 33, 147, 110, 39, 217, 218, 86, 244, 37, 36, 175, 34, 90, 198, 70, 124, 99, 24, 93, 72, 149, 140, 105, 94, 80, 31, 75, 44, 236, 13, 67, 54, 136, 116, 62, 150, 170, 46, 241, 157, 79, 43, 84, 112, 187, 29, 152, 78, 38, 91, 17, 28 } } } } }, 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 { "41", "1 -0.33", "10 0.12", "11 0.57", "12 0.1", "13 0.36", "14 -0.04", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.44", "22 -0.15", "23 -0.01", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.48", "7 -0.73", "8 0.41", "9 0.06" } }, { 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 { 68, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 3 14 18 22 23 rings", "6 10 12 15 16 19 20 rings", "6 24 25 26 27 28 29 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }