PC-Compounds ::= { { id { id cid 10829545 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 16, 54, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 12, 32, 33, 34, 35, 11, 14, 36, 37, 15, 38, 39, 13, 40, 18, 41, 42, 23, 43, 44, 19, 45, 20, 21, 46, 19, 22, 47, 48, 20, 49, 50, 51, 22, 52, 53 }, order { single, single, single, single, double, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 1, top 20, bottom 21, below 46, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 12, rtop 13, rbottom 40, parity same, type planar }, planar { left 15, ltop 11, lbottom 45, right 19, rtop 17, rbottom 50, parity same, type planar }, planar { left 18, ltop 13, lbottom 49, right 20, rtop 16, rbottom 51, parity same, type planar }, planar { left 21, ltop 16, lbottom 52, right 22, rtop 17, rbottom 53, parity same, type planar } }, 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 }, conformers { { x { { -13358, 10, -4 }, { 4941, 10, -3 }, { 41134, 10, -4 }, { 3454, 10, -4 }, { 2251, 10, -4 }, { -8761, 10, -4 }, { 14349, 10, -4 }, { -21818, 10, -4 }, { 12337, 10, -4 }, { 26161, 10, -4 }, { 19337, 10, -4 }, { -3348, 10, -3 }, { -35443, 10, -4 }, { 34153, 10, -4 }, { 1251, 10, -3 }, { -20734, 10, -4 }, { -9383, 10, -4 }, { -40036, 10, -4 }, { -284, 10, -4 }, { -33502, 10, -4 }, { -22431, 10, -4 }, { -17542, 10, -4 }, { 41677, 10, -4 }, { 5412, 10, -4 }, { 12227, 10, -4 }, { -6811, 10, -4 }, { 113, 10, -3 }, { -6177, 10, -4 }, { -9787, 10, -4 }, { 16016, 10, -4 }, { 23339, 10, -4 }, { -2162, 10, -3 }, { 3608, 10, -4 }, { 10875, 10, -4 }, { 21108, 10, -4 }, { 32882, 10, -4 }, { 18666, 10, -4 }, { 26883, 10, -4 }, { 12411, 10, -4 }, { -42067, 10, -4 }, { -43472, 10, -4 }, { -26881, 10, -4 }, { 41448, 10, -4 }, { 27371, 10, -4 }, { 18402, 10, -4 }, { -14608, 10, -4 }, { -16208, 10, -4 }, { -3649, 10, -4 }, { -49327, 10, -4 }, { -442, 10, -3 }, { -38067, 10, -4 }, { -28278, 10, -4 }, { -19933, 10, -4 }, { -4937, 10, -4 }, { 54442, 10, -4 } }, y { { 3596, 10, -4 }, { -10664, 10, -4 }, { -834, 10, -3 }, { -21874, 10, -4 }, { -22979, 10, -4 }, { -15974, 10, -4 }, { -29717, 10, -4 }, { -23447, 10, -4 }, { -31545, 10, -4 }, { 14687, 10, -4 }, { 273, 10, -2 }, { -19277, 10, -4 }, { -5786, 10, -4 }, { 6965, 10, -4 }, { 35523, 10, -4 }, { 6633, 10, -4 }, { 23485, 10, -4 }, { -6858, 10, -4 }, { 33817, 10, -4 }, { -1393, 10, -4 }, { 21525, 10, -4 }, { 29048, 10, -4 }, { -4724, 10, -4 }, { -31856, 10, -4 }, { -15759, 10, -4 }, { -28597, 10, -4 }, { -12944, 10, -4 }, { -15243, 10, -4 }, { -5618, 10, -4 }, { -39536, 10, -4 }, { -23773, 10, -4 }, { -33421, 10, -4 }, { -37823, 10, -4 }, { -2189, 10, -3 }, { -36353, 10, -4 }, { 17544, 10, -4 }, { 8022, 10, -4 }, { 33683, 10, -4 }, { 24568, 10, -4 }, { -25932, 10, -4 }, { -792, 10, -4 }, { 783, 10, -4 }, { 13683, 10, -4 }, { 3183, 10, -4 }, { 43193, 10, -4 }, { 2539, 10, -4 }, { 20311, 10, -4 }, { 14654, 10, -4 }, { -12171, 10, -4 }, { 40305, 10, -4 }, { -2591, 10, -4 }, { 2657, 10, -3 }, { 39657, 10, -4 }, { 8446, 10, -4 }, { -18253, 10, -4 } }, z { { 27146, 10, -4 }, { 9169, 10, -4 }, { -11911, 10, -4 }, { -13857, 10, -4 }, { 1388, 10, -4 }, { -21028, 10, -4 }, { 7893, 10, -4 }, { -20422, 10, -4 }, { 22859, 10, -4 }, { -4924, 10, -4 }, { 52, 10, -3 }, { -1527, 10, -3 }, { -8968, 10, -4 }, { 5573, 10, -4 }, { -10016, 10, -4 }, { 15316, 10, -4 }, { -7704, 10, -4 }, { 5278, 10, -4 }, { -13674, 10, -4 }, { 15654, 10, -4 }, { 13609, 10, -4 }, { 3617, 10, -4 }, { -247, 10, -4 }, { -17981, 10, -4 }, { -16295, 10, -4 }, { 3935, 10, -4 }, { 5606, 10, -4 }, { -31682, 10, -4 }, { -17751, 10, -4 }, { 3311, 10, -4 }, { 6124, 10, -4 }, { -24782, 10, -4 }, { 24914, 10, -4 }, { 27811, 10, -4 }, { 27301, 10, -4 }, { -13128, 10, -4 }, { -9365, 10, -4 }, { 5296, 10, -4 }, { 8566, 10, -4 }, { -15751, 10, -4 }, { -14557, 10, -4 }, { -10076, 10, -4 }, { 10237, 10, -4 }, { 13302, 10, -4 }, { -1497, 10, -3 }, { 7299, 10, -4 }, { -15679, 10, -4 }, { -4829, 10, -4 }, { 7203, 10, -4 }, { -21354, 10, -4 }, { 25474, 10, -4 }, { 21282, 10, -4 }, { 3546, 10, -4 }, { 26705, 10, -4 }, { 5521, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A53EE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1506, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40653, 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 { "10708813 3 18342740723414452692", "12156800 1 17404238262742858993", "12422481 6 18197808555988218393", "12539773 59 18130523962947329585", "14251751 93 18200875067673469098", "14840074 17 18342469131621616145", "20600515 1 17400029491525103792", "20905425 154 17831031134657958944", "21315764 21 17902201719307694125", "35225 105 16961578416126560687", "445580 44 18192688129989154760", "445580 8 18200610175802605265", "469060 322 18336812152612486138", "7064713 232 17775017755899995161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 718, 10, -2 }, { 494, 10, -2 }, { 23, 10, -1 }, { 412, 10, -2 }, { 181, 10, -2 }, { 49, 10, -2 }, { -22, 10, -1 }, { 4, 10, -1 }, { 123, 10, -2 }, { -57, 10, -2 }, { -139, 10, -2 }, { -113, 10, -2 }, { -226, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 860403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 102, 127, 15, 3, 62, 105, 51, 35, 23, 80, 123, 124, 68, 76, 54, 78, 64, 79, 42, 125, 97, 33, 22, 4, 119, 106, 17, 66, 86, 25, 82, 56, 13, 70, 58, 118, 5, 98, 2, 19, 93, 130, 50, 67, 112, 43, 91, 73, 61, 94, 9, 88, 115, 101, 116, 122, 14, 40, 108, 96, 87, 81, 21, 109, 41, 57, 65, 46, 37, 38, 128, 85, 92, 47, 29, 129, 32, 114, 71, 113, 59, 53, 83, 99, 110, 7, 24, 52, 45, 26, 27, 103, 120, 126, 121, 11, 44, 111, 104, 95, 39, 34, 36, 6, 30, 28, 89, 18, 72, 10, 117, 55, 63, 107, 49, 60, 12, 48, 69, 74, 77, 90, 75, 20, 31, 16, 8, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "11 0.14", "12 -0.29", "13 0.28", "14 0.06", "15 -0.29", "16 0.56", "17 0.28", "18 -0.29", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "32 0.15", "40 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.5", "6 0.14", "8 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 10 11 14 15 hydrophobe", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }