PC-Compounds ::= { { id { id cid 59878862 }, 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, 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, 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, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 22, 22, 23 }, aid2 { 8, 40, 24, 58, 24, 5, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 11, 33, 10, 34, 35, 36, 37, 38, 12, 39, 15, 41, 14, 16, 42, 43, 17, 44, 45, 18, 46, 24, 47, 48, 21, 49, 19, 50, 23, 53, 54, 21, 22, 51, 52, 55, 23, 56, 57 }, order { single, single, single, single, double, single, single, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 11, below 33, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 39, right 12, rtop 41, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 12, lbottom 46, right 18, rtop 19, rbottom 50, parity same, type planar }, planar { left 17, ltop 14, lbottom 49, right 21, rtop 20, rbottom 55, parity same, type planar }, planar { left 22, ltop 20, lbottom 56, right 23, rtop 19, rbottom 57, 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, 56, 57, 58 }, conformers { { x { { 4917, 10, -3 }, { -36912, 10, -4 }, { -45583, 10, -4 }, { 35424, 10, -4 }, { 23659, 10, -4 }, { 45162, 10, -4 }, { 13429, 10, -4 }, { 39078, 10, -4 }, { 1838, 10, -4 }, { -8364, 10, -4 }, { 33403, 10, -4 }, { 20718, 10, -4 }, { -31033, 10, -4 }, { -22347, 10, -4 }, { 16043, 10, -4 }, { -29243, 10, -4 }, { -24322, 10, -4 }, { 341, 10, -3 }, { -725, 10, -3 }, { -5256, 10, -4 }, { -16701, 10, -4 }, { -7731, 10, -4 }, { -8572, 10, -4 }, { -38019, 10, -4 }, { 31786, 10, -4 }, { 408, 10, -2 }, { 18325, 10, -4 }, { 27472, 10, -4 }, { 49116, 10, -4 }, { 53899, 10, -4 }, { 18511, 10, -4 }, { 9456, 10, -4 }, { 31299, 10, -4 }, { 5665, 10, -4 }, { -3103, 10, -4 }, { -12573, 10, -4 }, { -16591, 10, -4 }, { -3807, 10, -4 }, { 40507, 10, -4 }, { 45248, 10, -4 }, { 13896, 10, -4 }, { -41595, 10, -4 }, { -28901, 10, -4 }, { -11859, 10, -4 }, { -25076, 10, -4 }, { 23196, 10, -4 }, { -18823, 10, -4 }, { -31608, 10, -4 }, { -32509, 10, -4 }, { 706, 10, -4 }, { -2498, 10, -4 }, { 3599, 10, -4 }, { -6151, 10, -4 }, { -16765, 10, -4 }, { -18885, 10, -4 }, { -8919, 10, -4 }, { -10561, 10, -4 }, { -42751, 10, -4 } }, y { { -11479, 10, -4 }, { 26365, 10, -4 }, { 5447, 10, -4 }, { 21664, 10, -4 }, { 2388, 10, -3 }, { 11233, 10, -4 }, { 34041, 10, -4 }, { -278, 10, -3 }, { 36486, 10, -4 }, { 46103, 10, -4 }, { -823, 10, -3 }, { -12111, 10, -4 }, { -502, 10, -4 }, { -1747, 10, -4 }, { -1705, 10, -3 }, { 1275, 10, -3 }, { -14649, 10, -4 }, { -20974, 10, -4 }, { -20644, 10, -4 }, { -26169, 10, -4 }, { -25527, 10, -4 }, { -36271, 10, -4 }, { -33925, 10, -4 }, { 1409, 10, -3 }, { 18735, 10, -4 }, { 31131, 10, -4 }, { 14481, 10, -4 }, { 27239, 10, -4 }, { 14574, 10, -4 }, { 1065, 10, -3 }, { 43553, 10, -4 }, { 30493, 10, -4 }, { -2489, 10, -4 }, { 40569, 10, -4 }, { 26991, 10, -4 }, { 42145, 10, -4 }, { 47684, 10, -4 }, { 55821, 10, -4 }, { -898, 10, -3 }, { -20331, 10, -4 }, { -11298, 10, -4 }, { -1591, 10, -4 }, { -8811, 10, -4 }, { 21, 10, -3 }, { 6357, 10, -4 }, { -17654, 10, -4 }, { 13712, 10, -4 }, { 21042, 10, -4 }, { -15132, 10, -4 }, { -24717, 10, -4 }, { -16475, 10, -4 }, { -29457, 10, -4 }, { -12185, 10, -4 }, { -18669, 10, -4 }, { -34452, 10, -4 }, { -46586, 10, -4 }, { -42479, 10, -4 }, { 27297, 10, -4 } }, z { { 9342, 10, -4 }, { -18033, 10, -4 }, { -16544, 10, -4 }, { -2938, 10, -4 }, { 6603, 10, -4 }, { 2618, 10, -4 }, { 1443, 10, -4 }, { 4219, 10, -4 }, { 11106, 10, -4 }, { 5204, 10, -4 }, { -8632, 10, -4 }, { -10669, 10, -4 }, { 7382, 10, -4 }, { 19976, 10, -4 }, { -23417, 10, -4 }, { -86, 10, -4 }, { 27371, 10, -4 }, { -2565, 10, -3 }, { -15086, 10, -4 }, { 15823, 10, -4 }, { 25514, 10, -4 }, { 4988, 10, -4 }, { -821, 10, -3 }, { -12326, 10, -4 }, { -12848, 10, -4 }, { -426, 10, -3 }, { 8361, 10, -4 }, { 16326, 10, -4 }, { 12299, 10, -4 }, { -4012, 10, -4 }, { -568, 10, -4 }, { -8151, 10, -4 }, { 11925, 10, -4 }, { 20529, 10, -4 }, { 13459, 10, -4 }, { -4093, 10, -4 }, { 12248, 10, -4 }, { 3055, 10, -4 }, { -16858, 10, -4 }, { 10273, 10, -4 }, { -2322, 10, -4 }, { 10189, 10, -4 }, { 563, 10, -4 }, { 17566, 10, -4 }, { 26871, 10, -4 }, { -31577, 10, -4 }, { -3335, 10, -4 }, { 6678, 10, -4 }, { 345, 10, -2 }, { -35489, 10, -4 }, { 11776, 10, -4 }, { 21422, 10, -4 }, { -8285, 10, -4 }, { -20211, 10, -4 }, { 31328, 10, -4 }, { 8278, 10, -4 }, { -14653, 10, -4 }, { -2586, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391ADCE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 154428, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40655, 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 { "11582403 64 18189320295856621799", "11725454 13 18334853875296251815", "12156800 1 16693514041021876467", "13583140 156 18261682579074445714", "14251764 3 18334017177191327787", "17921350 177 18337681913892060240", "17974551 9 17821729429453929906", "35225 105 16807542171656419109", "445580 2 18187929413562965318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 776, 10, -2 }, { 583, 10, -2 }, { 262, 10, -2 }, { 452, 10, -2 }, { 42, 10, -1 }, { 4, 10, -2 }, { 227, 10, -2 }, { 13, 10, -2 }, { -118, 10, -2 }, { -1, 10, -2 }, { -243, 10, -2 }, { -177, 10, -2 }, { 257, 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 { 900439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 108, 69, 90, 31, 1, 68, 58, 22, 28, 44, 121, 17, 4, 72, 38, 89, 35, 37, 21, 27, 46, 78, 80, 110, 19, 115, 107, 43, 52, 83, 20, 23, 61, 9, 50, 63, 49, 47, 82, 96, 109, 64, 62, 92, 8, 84, 71, 55, 93, 67, 113, 73, 66, 36, 94, 29, 57, 13, 77, 26, 3, 91, 39, 119, 25, 42, 105, 65, 98, 104, 24, 101, 88, 112, 95, 99, 85, 111, 120, 10, 116, 114, 54, 81, 40, 45, 102, 103, 33, 75, 12, 41, 59, 11, 15, 79, 117, 100, 60, 87, 51, 18, 56, 32, 48, 14, 70, 16, 7, 6, 106, 97, 34, 76, 86, 74, 53, 30, 118, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "11 -0.29", "12 -0.15", "14 0.14", "15 -0.15", "16 0.06", "17 -0.29", "18 -0.29", "19 0.28", "2 -0.65", "20 0.28", "21 -0.29", "22 -0.29", "23 -0.29", "24 0.66", "3 -0.57", "39 0.15", "40 0.4", "41 0.15", "46 0.15", "49 0.15", "50 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "8 0.42" } }, { 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 { 15, 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 24 anion", "4 13 14 16 17 hydrophobe", "5 4 5 6 7 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }