PC-Compounds ::= { { id { id cid 52781030 }, 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 }, element { o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 15, 24, 28, 10, 12, 34, 15, 21, 44, 7, 8, 29, 30, 9, 13, 11, 31, 32, 12, 14, 15, 16, 33, 19, 20, 17, 35, 18, 36, 37, 38, 39, 18, 40, 41, 22, 42, 23, 43, 24, 45, 46, 25, 47, 25, 48, 26, 49, 27, 50, 28, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 15, bottom 16, below 33, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -3366, 10, -4 }, { 18669, 10, -4 }, { 30708, 10, -4 }, { 52, 10, -4 }, { 34723, 10, -4 }, { -16261, 10, -4 }, { -25541, 10, -4 }, { -5936, 10, -4 }, { -21329, 10, -4 }, { 13714, 10, -4 }, { -12237, 10, -4 }, { -7466, 10, -4 }, { -38616, 10, -4 }, { -30191, 10, -4 }, { 22424, 10, -4 }, { 15389, 10, -4 }, { -47479, 10, -4 }, { -43265, 10, -4 }, { -15221, 10, -4 }, { -15076, 10, -4 }, { 44599, 10, -4 }, { -21042, 10, -4 }, { -20897, 10, -4 }, { 42661, 10, -4 }, { -2388, 10, -3 }, { 50654, 10, -4 }, { 43131, 10, -4 }, { 31076, 10, -4 }, { -1115, 10, -3 }, { -22124, 10, -4 }, { 412, 10, -4 }, { 899, 10, -4 }, { 16688, 10, -4 }, { -4054, 10, -4 }, { -42065, 10, -4 }, { -27072, 10, -4 }, { 25794, 10, -4 }, { 9072, 10, -4 }, { 12583, 10, -4 }, { -57656, 10, -4 }, { -50168, 10, -4 }, { -13072, 10, -4 }, { -1272, 10, -3 }, { 36965, 10, -4 }, { 44067, 10, -4 }, { 54441, 10, -4 }, { -23368, 10, -4 }, { -23089, 10, -4 }, { -28409, 10, -4 }, { 60654, 10, -4 }, { 46119, 10, -4 }, { 22189, 10, -4 } }, y { { -24398, 10, -4 }, { -9987, 10, -4 }, { 12371, 10, -4 }, { -23967, 10, -4 }, { -16577, 10, -4 }, { 2958, 10, -4 }, { -5303, 10, -4 }, { 10915, 10, -4 }, { -17288, 10, -4 }, { -28487, 10, -4 }, { 20381, 10, -4 }, { -22273, 10, -4 }, { -848, 10, -4 }, { -24818, 10, -4 }, { -17432, 10, -4 }, { -41416, 10, -4 }, { -8378, 10, -4 }, { -20363, 10, -4 }, { 33474, 10, -4 }, { 16035, 10, -4 }, { -6609, 10, -4 }, { 42223, 10, -4 }, { 24781, 10, -4 }, { 6107, 10, -4 }, { 37875, 10, -4 }, { 13114, 10, -4 }, { 24411, 10, -4 }, { 23499, 10, -4 }, { -3197, 10, -4 }, { 10073, 10, -4 }, { 16621, 10, -4 }, { 4178, 10, -4 }, { -3031, 10, -3 }, { -21561, 10, -4 }, { 8476, 10, -4 }, { -342, 10, -2 }, { -44824, 10, -4 }, { -49342, 10, -4 }, { -4008, 10, -3 }, { -4906, 10, -4 }, { -26228, 10, -4 }, { 36971, 10, -4 }, { 5898, 10, -4 }, { -23072, 10, -4 }, { -447, 10, -3 }, { -10888, 10, -4 }, { 52416, 10, -4 }, { 21401, 10, -4 }, { 44685, 10, -4 }, { 10436, 10, -4 }, { 32238, 10, -4 }, { 29636, 10, -4 } }, z { { -18638, 10, -4 }, { 18926, 10, -4 }, { 8, 10, -2 }, { 43, 10, -2 }, { 3521, 10, -4 }, { -19402, 10, -4 }, { -11107, 10, -4 }, { -11193, 10, -4 }, { -5349, 10, -4 }, { 4076, 10, -4 }, { -1268, 10, -4 }, { -7256, 10, -4 }, { -9164, 10, -4 }, { 2354, 10, -4 }, { 9894, 10, -4 }, { 11908, 10, -4 }, { -1461, 10, -4 }, { 4298, 10, -4 }, { -504, 10, -3 }, { 11678, 10, -4 }, { 6938, 10, -4 }, { 4135, 10, -4 }, { 20852, 10, -4 }, { -807, 10, -4 }, { 17081, 10, -4 }, { -9538, 10, -4 }, { -13551, 10, -4 }, { -6988, 10, -4 }, { -26879, 10, -4 }, { -25389, 10, -4 }, { -18094, 10, -4 }, { -5893, 10, -4 }, { -6314, 10, -4 }, { 13281, 10, -4 }, { -13557, 10, -4 }, { 6872, 10, -4 }, { 11671, 10, -4 }, { 7757, 10, -4 }, { 22418, 10, -4 }, { 58, 10, -4 }, { 10291, 10, -4 }, { -15103, 10, -4 }, { 14803, 10, -4 }, { -3961, 10, -4 }, { 17667, 10, -4 }, { 4774, 10, -4 }, { 1198, 10, -4 }, { 30938, 10, -4 }, { 24226, 10, -4 }, { -12636, 10, -4 }, { -20372, 10, -4 }, { -6792, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03255FE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 602106, 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 { 40597, 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 { "10670039 82 18342466932835646540", "11578080 2 16445001229470732887", "12633257 1 17400631632644241683", "12788726 201 18199482110990197996", "13899415 154 18270680999764011067", "14363568 33 17904769121976386081", "14787075 74 18116145756755275491", "14840074 17 18268450038973313041", "14955137 171 17981341284867462387", "23558518 356 18122903127796875035", "23559900 14 17971457521179049951", "3493558 16 18042389263002513525", "35225 105 17703510987180996777", "392239 28 18260833717253283867", "469060 322 18187933935820786128", "474 4 17048502017668702849", "5048184 11 18268435629258132480", "56638632 10 17545626885483433499", "6086070 43 18056470880793164263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 886, 10, -2 }, { 553, 10, -2 }, { 168, 10, -2 }, { 707, 10, -2 }, { 152, 10, -2 }, { 17, 10, -2 }, { 97, 10, -2 }, { -96, 10, -2 }, { -159, 10, -2 }, { 184, 10, -2 }, { -31, 10, -2 }, { 47, 10, -2 }, { -276, 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 { 1170071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3039, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 39, 76, 58, 50, 69, 44, 30, 14, 34, 94, 80, 15, 43, 45, 52, 65, 70, 68, 5, 54, 82, 47, 87, 93, 29, 31, 40, 37, 51, 67, 55, 62, 33, 25, 49, 77, 2, 59, 18, 48, 85, 23, 86, 73, 66, 4, 21, 72, 84, 7, 71, 10, 81, 90, 27, 38, 13, 60, 79, 64, 19, 36, 41, 75, 8, 16, 11, 88, 74, 3, 17, 91, 53, 56, 28, 22, 92, 35, 89, 9, 63, 46, 20, 12, 78, 24, 6, 32, 83, 26, 61, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.36", "11 -0.14", "12 0.54", "13 -0.15", "14 -0.15", "15 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.48", "22 -0.15", "23 -0.15", "24 -0.04", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.28", "34 0.37", "35 0.15", "36 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "6 0.14", "7 -0.14", "8 0.14", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 3 24 26 27 28 rings", "6 11 19 20 22 23 25 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }