PC-Compound ::= { id { id cid 5952534 }, 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 }, element { s, o, o, o, o, o, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 33, 33, 33 }, aid2 { 10, 14, 12, 16, 31, 51, 31, 32, 33, 32, 10, 15, 10, 11, 13, 11, 12, 18, 34, 19, 31, 35, 36, 15, 20, 21, 17, 37, 38, 24, 25, 22, 39, 23, 40, 27, 41, 28, 42, 23, 43, 46, 29, 44, 30, 45, 29, 30, 32, 28, 47, 48, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 13, right 11, rtop 34, rbottom 9, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -16908, 10, -4 }, { 26912, 10, -4 }, { 21295, 10, -4 }, { 17781, 10, -4 }, { -37224, 10, -4 }, { -32581, 10, -4 }, { -10006, 10, -4 }, { 7767, 10, -4 }, { 31433, 10, -4 }, { -5534, 10, -4 }, { 17297, 10, -4 }, { 35697, 10, -4 }, { 12472, 10, -4 }, { -29124, 10, -4 }, { -23524, 10, -4 }, { 25712, 10, -4 }, { 11462, 10, -4 }, { 40633, 10, -4 }, { 49164, 10, -4 }, { -42688, 10, -4 }, { -31814, 10, -4 }, { 54099, 10, -4 }, { 58365, 10, -4 }, { 8617, 10, -4 }, { 1063, 10, -4 }, { -15027, 10, -4 }, { -50671, 10, -4 }, { -45325, 10, -4 }, { -4626, 10, -4 }, { -12181, 10, -4 }, { 17431, 10, -4 }, { -28834, 10, -4 }, { -51132, 10, -4 }, { 14718, 10, -4 }, { 20653, 10, -4 }, { 4571, 10, -4 }, { 32418, 10, -4 }, { 28475, 10, -4 }, { 37498, 10, -4 }, { 52652, 10, -4 }, { -46931, 10, -4 }, { -27742, 10, -4 }, { 61267, 10, -4 }, { 16614, 10, -4 }, { 3103, 10, -4 }, { 68854, 10, -4 }, { -61197, 10, -4 }, { -51688, 10, -4 }, { -667, 10, -3 }, { -20068, 10, -4 }, { 24448, 10, -4 }, { -56455, 10, -4 }, { -52608, 10, -4 }, { -55054, 10, -4 } }, y { { 12606, 10, -4 }, { -11509, 10, -4 }, { 795, 10, -3 }, { 26527, 10, -4 }, { -23261, 10, -4 }, { -41028, 10, -4 }, { 22061, 10, -4 }, { 11386, 10, -4 }, { 9644, 10, -4 }, { 15741, 10, -4 }, { 13617, 10, -4 }, { -271, 10, -3 }, { 4345, 10, -4 }, { 20326, 10, -4 }, { 24759, 10, -4 }, { -24286, 10, -4 }, { -26361, 10, -4 }, { 18456, 10, -4 }, { -6255, 10, -4 }, { 22317, 10, -4 }, { 31417, 10, -4 }, { 1491, 10, -3 }, { 2555, 10, -4 }, { -31492, 10, -4 }, { -23173, 10, -4 }, { -30246, 10, -4 }, { 28934, 10, -4 }, { 33433, 10, -4 }, { -33434, 10, -4 }, { -25116, 10, -4 }, { 14384, 10, -4 }, { -32269, 10, -4 }, { -2423, 10, -3 }, { 18658, 10, -4 }, { -2656, 10, -4 }, { -1742, 10, -4 }, { -25333, 10, -4 }, { -31954, 10, -4 }, { 28152, 10, -4 }, { -15804, 10, -4 }, { 18824, 10, -4 }, { 34974, 10, -4 }, { 21776, 10, -4 }, { -3401, 10, -3 }, { -19251, 10, -4 }, { -194, 10, -4 }, { 30575, 10, -4 }, { 38558, 10, -4 }, { -37404, 10, -4 }, { -22655, 10, -4 }, { 14211, 10, -4 }, { -1639, 10, -3 }, { -22682, 10, -4 }, { -33965, 10, -4 } }, z { { 12519, 10, -4 }, { -17185, 10, -4 }, { 36381, 10, -4 }, { 23738, 10, -4 }, { -79, 10, -3 }, { 1309, 10, -3 }, { -10464, 10, -4 }, { 2095, 10, -4 }, { -6715, 10, -4 }, { 136, 10, -4 }, { -7458, 10, -4 }, { -11585, 10, -4 }, { 14894, 10, -4 }, { 3115, 10, -4 }, { -8904, 10, -4 }, { -10975, 10, -4 }, { -6757, 10, -4 }, { -1034, 10, -4 }, { -10772, 10, -4 }, { 6156, 10, -4 }, { -18192, 10, -4 }, { -22, 10, -3 }, { -5089, 10, -4 }, { 5899, 10, -4 }, { -1549, 10, -3 }, { 1088, 10, -4 }, { -3208, 10, -4 }, { -1523, 10, -3 }, { 982, 10, -3 }, { -11567, 10, -4 }, { 25055, 10, -4 }, { 5182, 10, -4 }, { 2467, 10, -4 }, { -16754, 10, -4 }, { 12909, 10, -4 }, { 19389, 10, -4 }, { -235, 10, -3 }, { -183, 10, -2 }, { 2756, 10, -4 }, { -14615, 10, -4 }, { 15519, 10, -4 }, { -27614, 10, -4 }, { 4189, 10, -4 }, { 12812, 10, -4 }, { -25418, 10, -4 }, { -4479, 10, -4 }, { -1053, 10, -4 }, { -22393, 10, -4 }, { 1973, 10, -3 }, { -18629, 10, -4 }, { 43243, 10, -4 }, { -2986, 10, -4 }, { 13195, 10, -4 }, { -615, 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 "005AD41600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 981906, 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 { 50878, 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 { "10688039 33 18119821462491245751", "1100329 8 18048599218508177366", "11370993 70 18337957775120032436", "12156800 1 18268123462112608042", "12160290 23 18121747729891087565", "12293681 4 17827086404612643706", "12422481 6 18053419661882871203", "12522641 33 18262231098940345269", "12788726 201 18117560858484642448", "13402501 40 18271250533253509199", "1361 2 18189898609124351861", "14028597 1 17387955711506763386", "14040221 97 17913208943589501480", "144659 39 17968372334516137512", "14725015 67 18266177425294898067", "15276724 80 18121789584505837444", "15406563 190 17896047551243831017", "15775530 1 17842819291004307136", "15968369 26 18052226554438211993", "17093844 170 18196094571288098170", "17138139 8 17914584277488668557", "20764821 26 18191579753955210699", "21285901 2 18127148565197845166", "23419403 2 17560519633269565424", "238 59 18050570638360663613", "244849 19 17703496792350851136", "25223398 141 18337672022435197956", "27425 322 17023485078309449732", "3052486 1 18333732437585830702", "4340502 62 18341335470477105732", "437795 51 17988645147511115577", "508706 21 18410577301130292263", "550186 83 17825657018337547067", "653340 110 18409449219116182814", "6669772 16 18264770957113323590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64865, 10, -2 }, { 1023, 10, -2 }, { 562, 10, -2 }, { 206, 10, -2 }, { 16, 10, -1 }, { 435, 10, -2 }, { -153, 10, -2 }, { -565, 10, -2 }, { 263, 10, -2 }, { -684, 10, -2 }, { 4, 10, -2 }, { 87, 10, -2 }, { -93, 10, -2 }, { 271, 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 { 1406246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3563, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 70, 76, 50, 4, 19, 66, 59, 75, 68, 31, 39, 37, 40, 60, 34, 54, 73, 1, 71, 29, 65, 23, 47, 62, 21, 57, 14, 61, 13, 41, 43, 46, 6, 64, 72, 26, 56, 67, 18, 52, 7, 49, 38, 24, 58, 15, 25, 51, 55, 74, 20, 10, 36, 35, 17, 16, 44, 22, 63, 3, 30, 53, 42, 27, 48, 12, 45, 33, 5, 32, 69, 8, 11, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.08", "10 0.33", "11 -0.18", "12 0.08", "13 0.2", "14 0.04", "15 0.23", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.66", "32 0.63", "33 0.28", "34 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 31 anion", "5 1 7 10 14 15 rings", "6 14 15 20 21 27 28 rings", "6 17 24 25 26 29 30 rings", "6 9 12 18 19 22 23 rings" } } }, count { heavy-atom 33, 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 1 } }