PC-Compounds ::= { { id { id cid 70549735 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 8, 10, 9, 12, 14, 45, 16, 26, 27, 26, 8, 9, 28, 29, 30, 31, 32, 33, 11, 13, 14, 16, 18, 19, 15, 34, 17, 17, 35, 23, 36, 21, 37, 22, 38, 21, 22, 24, 39, 40, 41, 42, 43, 25, 44, 26, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 20, lbottom 44, right 25, rtop 46, rbottom 26, parity opposite, 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 }, conformers { { x { { 36641, 10, -4 }, { 14451, 10, -4 }, { 14071, 10, -4 }, { 24004, 10, -4 }, { -62563, 10, -4 }, { -61529, 10, -4 }, { 35321, 10, -4 }, { 40343, 10, -4 }, { 2018, 10, -3 }, { 34306, 10, -4 }, { 25169, 10, -4 }, { 2162, 10, -4 }, { 412, 10, -2 }, { 22928, 10, -4 }, { 38959, 10, -4 }, { 17963, 10, -4 }, { 29823, 10, -4 }, { -6779, 10, -4 }, { -1405, 10, -4 }, { -22854, 10, -4 }, { -19286, 10, -4 }, { -13913, 10, -4 }, { 2749, 10, -4 }, { -35902, 10, -4 }, { -43774, 10, -4 }, { -56857, 10, -4 }, { -75407, 10, -4 }, { 38607, 10, -4 }, { 39706, 10, -4 }, { 5128, 10, -3 }, { 36246, 10, -4 }, { 17159, 10, -4 }, { 17025, 10, -4 }, { 48647, 10, -4 }, { 44383, 10, -4 }, { 28196, 10, -4 }, { -4515, 10, -4 }, { 5531, 10, -4 }, { -26014, 10, -4 }, { -16507, 10, -4 }, { -409, 10, -4 }, { -1131, 10, -4 }, { -1251, 10, -4 }, { -39267, 10, -4 }, { 13858, 10, -4 }, { -40881, 10, -4 }, { -78849, 10, -4 }, { -74659, 10, -4 }, { -82578, 10, -4 } }, y { { -5025, 10, -4 }, { -29133, 10, -4 }, { 36663, 10, -4 }, { 13475, 10, -4 }, { 8566, 10, -4 }, { 7566, 10, -4 }, { -29057, 10, -4 }, { -16914, 10, -4 }, { -29105, 10, -4 }, { 6071, 10, -4 }, { 15807, 10, -4 }, { -23211, 10, -4 }, { 7538, 10, -4 }, { 27012, 10, -4 }, { 18743, 10, -4 }, { 14268, 10, -4 }, { 2848, 10, -3 }, { -23175, 10, -4 }, { -1723, 10, -3 }, { -11177, 10, -4 }, { -17157, 10, -4 }, { -11212, 10, -4 }, { 13608, 10, -4 }, { -4919, 10, -4 }, { -839, 10, -4 }, { 5514, 10, -4 }, { 14844, 10, -4 }, { -38103, 10, -4 }, { -2918, 10, -3 }, { -17346, 10, -4 }, { -17347, 10, -4 }, { -20328, 10, -4 }, { -3816, 10, -3 }, { 395, 10, -4 }, { 19928, 10, -4 }, { 37167, 10, -4 }, { -27996, 10, -4 }, { -17215, 10, -4 }, { -17593, 10, -4 }, { -6585, 10, -4 }, { 4932, 10, -4 }, { 1247, 10, -3 }, { 22777, 10, -4 }, { -3438, 10, -4 }, { 43613, 10, -4 }, { -1797, 10, -4 }, { 16748, 10, -4 }, { 24389, 10, -4 }, { 8225, 10, -4 } }, z { { -7693, 10, -4 }, { 3203, 10, -4 }, { 206, 10, -4 }, { -27473, 10, -4 }, { -10641, 10, -4 }, { 12417, 10, -4 }, { -8498, 10, -4 }, { -844, 10, -4 }, { -9799, 10, -4 }, { 7, 10, -4 }, { -4029, 10, -4 }, { 4559, 10, -4 }, { 12044, 10, -4 }, { 3972, 10, -4 }, { 20044, 10, -4 }, { -16615, 10, -4 }, { 16009, 10, -4 }, { -6148, 10, -4 }, { 16646, 10, -4 }, { 7319, 10, -4 }, { -4768, 10, -4 }, { 18024, 10, -4 }, { -16683, 10, -4 }, { 8761, 10, -4 }, { -1441, 10, -4 }, { 1327, 10, -4 }, { -9907, 10, -4 }, { -3251, 10, -4 }, { -18542, 10, -4 }, { -225, 10, -4 }, { 9329, 10, -4 }, { -15657, 10, -4 }, { -1511, 10, -3 }, { 15427, 10, -4 }, { 29379, 10, -4 }, { 22333, 10, -4 }, { -15612, 10, -4 }, { 25009, 10, -4 }, { -13283, 10, -4 }, { 27516, 10, -4 }, { -22537, 10, -4 }, { -6525, 10, -4 }, { -21078, 10, -4 }, { 19002, 10, -4 }, { 7006, 10, -4 }, { -11846, 10, -4 }, { -20107, 10, -4 }, { -4611, 10, -4 }, { -4957, 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 "043480E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870018, 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 { 35524, 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 { "10675989 125 18343304790165613657", "11370993 70 17984696985870605714", "12156800 1 17539385658532344426", "12422481 6 18042383820830282921", "12633257 1 16661198277690178971", "13402501 40 18260267417161418350", "13965767 371 18263906899992929954", "144659 39 17775011245167866343", "15420108 30 18057585759603155730", "15664445 248 12607403299624398386", "20715895 44 18343012307223918619", "21298829 104 18202005399722856633", "21304303 282 17342069831141686342", "21475661 188 18040437706850685963", "23559900 14 18339371867237685604", "44317340 157 18413392030187492187", "495365 180 18271810167692280778", "508706 21 17750239106528535453", "513532 50 17988652886804553278", "550186 83 16660360372494308261", "6443956 14 18410300181418984374", "77296 10 18343300409942185847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52043, 10, -2 }, { 1265, 10, -2 }, { 4, 10, 0 }, { 188, 10, -2 }, { 2925, 10, -2 }, { 17, 10, -2 }, { -22, 10, -2 }, { -684, 10, -2 }, { -56, 10, -2 }, { -438, 10, -2 }, { -4, 10, -2 }, { -91, 10, -2 }, { -7, 10, -1 }, { 189, 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 { 1093873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2941, 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, 4, 41, 74, 8, 121, 113, 124, 29, 36, 31, 110, 98, 56, 47, 102, 81, 116, 33, 112, 2, 67, 37, 118, 104, 21, 23, 85, 106, 122, 115, 128, 84, 87, 109, 49, 103, 15, 30, 79, 43, 6, 93, 89, 70, 97, 61, 71, 127, 80, 24, 13, 108, 11, 14, 107, 75, 35, 66, 27, 119, 52, 16, 34, 18, 38, 5, 55, 83, 22, 39, 82, 59, 42, 3, 105, 120, 7, 99, 125, 50, 46, 54, 86, 73, 45, 63, 65, 91, 72, 32, 100, 111, 76, 57, 90, 114, 123, 60, 10, 62, 88, 101, 117, 94, 126, 53, 64, 28, 92, 51, 40, 68, 19, 78, 25, 69, 58, 95, 96, 20, 26, 9, 12, 17, 44, 77, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 0.08", "11 0.09", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 0.42", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.03", "21 -0.15", "22 -0.15", "23 0.06", "24 -0.18", "25 -0.14", "26 0.71", "27 0.28", "3 -0.53", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.45", "46 0.15", "5 -0.43", "6 -0.57", "8 0.28", "9 0.28" } }, { 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 { 1, 10, 1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "6 10 11 13 14 15 17 rings", "6 12 18 19 20 21 22 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }