PC-Compounds ::= { { id { id cid 59265665 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 25, 26, 15, 20, 19, 19, 10, 27, 13, 15, 16, 14, 20, 31, 22, 24, 26, 26, 40, 41, 14, 29, 15, 30, 18, 19, 18, 32, 33, 21, 22, 23, 34, 24, 35, 36, 25, 37, 28, 38, 39, 42, 43, 44 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 8, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 13, bottom 15, below 30, parity clockwise, type tetrahedral }, planar { left 10, ltop -1, lbottom 7, right 22, rtop 24, rbottom 20, 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 }, conformers { { x { { 1052, 10, -3 }, { -43245, 10, -4 }, { 17157, 10, -4 }, { -22999, 10, -4 }, { 45031, 10, -4 }, { 48403, 10, -4 }, { -33561, 10, -4 }, { 23063, 10, -4 }, { -756, 10, -3 }, { -37652, 10, -4 }, { -26254, 10, -4 }, { -25488, 10, -4 }, { 1475, 10, -3 }, { 4431, 10, -4 }, { 15688, 10, -4 }, { 34454, 10, -4 }, { 2797, 10, -3 }, { 37343, 10, -4 }, { 43595, 10, -4 }, { -19988, 10, -4 }, { 49629, 10, -4 }, { -30811, 10, -4 }, { 615, 10, -2 }, { -33538, 10, -4 }, { -43194, 10, -4 }, { -3051, 10, -3 }, { -41494, 10, -4 }, { -3724, 10, -3 }, { 19079, 10, -4 }, { 2073, 10, -4 }, { -6911, 10, -4 }, { 27936, 10, -4 }, { 31461, 10, -4 }, { 48899, 10, -4 }, { 70311, 10, -4 }, { 63186, 10, -4 }, { -50049, 10, -4 }, { -40127, 10, -4 }, { -52064, 10, -4 }, { -1796, 10, -3 }, { -29064, 10, -4 }, { -43164, 10, -4 }, { -2665, 10, -3 }, { -38424, 10, -4 } }, y { { -16878, 10, -4 }, { -32716, 10, -4 }, { 27838, 10, -4 }, { 661, 10, -3 }, { 6766, 10, -4 }, { 19744, 10, -4 }, { 2485, 10, -3 }, { 6191, 10, -4 }, { 7582, 10, -4 }, { 12246, 10, -4 }, { -21655, 10, -4 }, { -45272, 10, -4 }, { -423, 10, -4 }, { 10779, 10, -4 }, { 17433, 10, -4 }, { 933, 10, -4 }, { -22265, 10, -4 }, { -12206, 10, -4 }, { 10116, 10, -4 }, { 5848, 10, -4 }, { -18367, 10, -4 }, { 2675, 10, -4 }, { -12507, 10, -4 }, { -11558, 10, -4 }, { -156, 10, -2 }, { -33231, 10, -4 }, { 34678, 10, -4 }, { 48391, 10, -4 }, { -202, 10, -4 }, { 1667, 10, -3 }, { 6521, 10, -4 }, { -31724, 10, -4 }, { -24363, 10, -4 }, { -28146, 10, -4 }, { -17584, 10, -4 }, { -3007, 10, -4 }, { -9617, 10, -4 }, { 33947, 10, -4 }, { 33023, 10, -4 }, { -46016, 10, -4 }, { -53993, 10, -4 }, { 56227, 10, -4 }, { 50124, 10, -4 }, { 49218, 10, -4 } }, z { { 8235, 10, -4 }, { -13512, 10, -4 }, { -2663, 10, -4 }, { 2168, 10, -3 }, { -20831, 10, -4 }, { -2297, 10, -4 }, { -1033, 10, -4 }, { 4505, 10, -4 }, { 4026, 10, -4 }, { -5607, 10, -4 }, { 2524, 10, -4 }, { 1803, 10, -4 }, { 14377, 10, -4 }, { 11757, 10, -4 }, { 3308, 10, -4 }, { -705, 10, -4 }, { 7441, 10, -4 }, { 804, 10, -4 }, { -8798, 10, -4 }, { 9877, 10, -4 }, { -3834, 10, -4 }, { -102, 10, -4 }, { -2823, 10, -4 }, { -346, 10, -3 }, { -12439, 10, -4 }, { -2021, 10, -4 }, { -7505, 10, -4 }, { -2709, 10, -4 }, { 24448, 10, -4 }, { 20708, 10, -4 }, { -6073, 10, -4 }, { 1912, 10, -4 }, { 17616, 10, -4 }, { -8504, 10, -4 }, { -6631, 10, -4 }, { 21, 10, -2 }, { -18276, 10, -4 }, { -18354, 10, -4 }, { -5129, 10, -4 }, { 8566, 10, -4 }, { -1954, 10, -4 }, { -7514, 10, -4 }, { -4891, 10, -4 }, { 8146, 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 "0388528100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626913, 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 { 66288, 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 { "10940486 97 18336267851412722420", "11578080 2 18129641042337028920", "11796584 16 18200312105235897158", "12788726 201 18261660563504135451", "13690498 29 18341617052843634711", "13944108 23 16530867289025605845", "14117953 113 17617932535373826854", "14251757 5 18412544284646013417", "14347332 77 18340482356928327943", "14363568 33 16748201761113463867", "14790565 3 17978792303228937561", "14910302 57 18340473547860590029", "15484559 13 14285796469500611300", "15664445 248 17690560106379941741", "17909252 39 18057045924620429002", "19958102 18 18339350895270692541", "20775438 99 17550055607363810805", "221357 26 18340764965602688599", "22393880 68 18412545405674669204", "23559900 14 18197203957435973945", "329604 57 18341615987892679126", "4280585 95 18337662045510934514", "44062 13 18342738503222166351", "633830 44 17313395500081365720", "9709674 26 18268137841947970531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52967, 10, -2 }, { 1217, 10, -2 }, { 515, 10, -2 }, { 131, 10, -2 }, { 859, 10, -2 }, { 1, 10, 0 }, { 6, 10, -2 }, { -114, 10, -2 }, { -496, 10, -2 }, { -888, 10, -2 }, { -105, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -96, 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 { 1098166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3042, 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 { 2, 42, 41, 5, 44, 16, 1, 39, 4, 9, 20, 13, 26, 15, 30, 17, 38, 32, 43, 40, 31, 25, 19, 24, 37, 21, 29, 36, 28, 23, 3, 6, 45, 10, 34, 14, 22, 18, 27, 8, 11, 35, 7, 12, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.45", "10 -0.51", "11 -0.57", "12 -0.88", "13 0.44", "14 0.28", "15 0.58", "16 -0.14", "17 0.37", "18 -0.14", "19 1.05", "2 -0.08", "20 0.63", "21 -0.15", "22 0.54", "23 -0.3", "24 0.14", "25 -0.11", "26 0.46", "27 0.28", "3 -0.57", "31 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.4", "41 0.4", "5 -0.9", "6 -0.9", "7 -0.22", "8 -0.39", "9 -0.65" } }, { 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 { 86, 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 { "13", "1 10 acceptor", "1 12 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 11 12 26 cation", "3 5 6 19 anion", "4 8 13 14 15 rings", "5 2 11 24 25 26 rings", "6 1 8 13 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }