PC-Compounds ::= { { id { id cid 57318474 }, 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 }, element { f, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 22, 22, 23 }, aid2 { 21, 3, 7, 8, 15, 16, 14, 17, 16, 20, 17, 40, 41, 9, 24, 25, 10, 11, 13, 26, 27, 12, 14, 17, 28, 18, 19, 29, 30, 31, 32, 20, 33, 34, 21, 35, 22, 36, 37, 23, 23, 38, 39 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single } }, 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 }, conformers { { x { { -38031, 10, -4 }, { 6427, 10, -4 }, { -3698, 10, -4 }, { 29499, 10, -4 }, { -13206, 10, -4 }, { 48337, 10, -4 }, { 10634, 10, -4 }, { 14084, 10, -4 }, { 4568, 10, -4 }, { 8381, 10, -4 }, { 27486, 10, -4 }, { -5504, 10, -4 }, { 9065, 10, -4 }, { 16444, 10, -4 }, { -16874, 10, -4 }, { -197, 10, -3 }, { 34693, 10, -4 }, { -15271, 10, -4 }, { -9118, 10, -4 }, { -22536, 10, -4 }, { -2865, 10, -3 }, { -22497, 10, -4 }, { -32264, 10, -4 }, { 7586, 10, -4 }, { 2156, 10, -3 }, { 7508, 10, -4 }, { -6372, 10, -4 }, { 32154, 10, -4 }, { 19945, 10, -4 }, { 4543, 10, -4 }, { 6073, 10, -4 }, { 12622, 10, -4 }, { -20989, 10, -4 }, { 7618, 10, -4 }, { -12631, 10, -4 }, { -1633, 10, -4 }, { -32859, 10, -4 }, { -25308, 10, -4 }, { -42681, 10, -4 }, { 51208, 10, -4 }, { 53545, 10, -4 } }, y { { 15848, 10, -4 }, { -12297, 10, -4 }, { -18034, 10, -4 }, { 21627, 10, -4 }, { -27537, 10, -4 }, { 7428, 10, -4 }, { -20292, 10, -4 }, { -702, 10, -4 }, { -14999, 10, -4 }, { 11979, 10, -4 }, { -2233, 10, -4 }, { 14204, 10, -4 }, { -22831, 10, -4 }, { 22722, 10, -4 }, { -19633, 10, -4 }, { -22923, 10, -4 }, { 9145, 10, -4 }, { 13937, 10, -4 }, { 16641, 10, -4 }, { -25516, 10, -4 }, { 16109, 10, -4 }, { 1881, 10, -3 }, { 18547, 10, -4 }, { -30762, 10, -4 }, { -20584, 10, -4 }, { -4549, 10, -4 }, { -15183, 10, -4 }, { -12036, 10, -4 }, { -22425, 10, -4 }, { -18651, 10, -4 }, { -33332, 10, -4 }, { 3289, 10, -3 }, { -16567, 10, -4 }, { -22877, 10, -4 }, { 12068, 10, -4 }, { 1701, 10, -3 }, { -28388, 10, -4 }, { 2073, 10, -3 }, { 20238, 10, -4 }, { -1378, 10, -4 }, { 15765, 10, -4 } }, z { { 138, 10, -2 }, { -2371, 10, -4 }, { 5927, 10, -4 }, { 7751, 10, -4 }, { 23603, 10, -4 }, { 11085, 10, -4 }, { -13625, 10, -4 }, { 1028, 10, -4 }, { -26578, 10, -4 }, { 1008, 10, -4 }, { 4408, 10, -4 }, { -2417, 10, -4 }, { -38834, 10, -4 }, { 4412, 10, -4 }, { 268, 10, -3 }, { 18577, 10, -4 }, { 7662, 10, -4 }, { 7538, 10, -4 }, { -15669, 10, -4 }, { 13744, 10, -4 }, { 4244, 10, -4 }, { -18963, 10, -4 }, { -9007, 10, -4 }, { -12299, 10, -4 }, { -14545, 10, -4 }, { -28031, 10, -4 }, { -26041, 10, -4 }, { 463, 10, -3 }, { -39962, 10, -4 }, { -47882, 10, -4 }, { -38062, 10, -4 }, { 4593, 10, -4 }, { -683, 10, -3 }, { 23578, 10, -4 }, { 1792, 10, -3 }, { -23543, 10, -4 }, { 15112, 10, -4 }, { -29277, 10, -4 }, { -11568, 10, -4 }, { 15176, 10, -4 }, { 13513, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A9C4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734717, 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 { 35522, 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 { "104564 63 17976278037831294889", "1100329 8 17755557383615058138", "11421498 54 11823711015487093127", "11578080 2 17265313881883234504", "13132413 78 16391564216714580077", "13134695 92 17474104784010937779", "13140716 1 18337099181531030840", "13149001 5 17979950157359614199", "13965767 371 17407718410365648571", "14817 1 14386140219580464182", "16945 1 18127397965374366188", "18915476 22 17416708884959956438", "20600515 1 17828778566013797779", "20691752 17 17968676934029201899", "22182313 1 18201734972219253638", "23419403 2 17698203670117661158", "23559900 14 18410294663150854538", "2748010 2 18271251607438217404", "298252 57 17844501414686633950", "3052486 1 17678767680794338979", "394222 165 17691639512712021301", "4340502 62 18340211800307298673", "5104073 3 18118942910975210648", "57527452 28 15319606934430174319", "5845 1 10431440097003806089", "6992083 37 17050497046952089142", "81228 2 17970624314597052105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44115, 10, -2 }, { 515, 10, -2 }, { 367, 10, -2 }, { 27, 10, -1 }, { 225, 10, -2 }, { 155, 10, -2 }, { 261, 10, -2 }, { -391, 10, -2 }, { -201, 10, -2 }, { -114, 10, -2 }, { -26, 10, -2 }, { -18, 10, -2 }, { 274, 10, -2 }, { 218, 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 { 95272, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 245, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 38, 36, 30, 42, 20, 21, 11, 15, 22, 13, 35, 32, 31, 34, 17, 28, 8, 44, 45, 43, 40, 37, 29, 39, 10, 26, 23, 27, 6, 25, 24, 9, 14, 41, 16, 33, 18, 7, 5, 3, 2, 4, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "11 -0.15", "14 0.16", "15 -0.3", "16 0.04", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.63", "20 0.08", "21 0.19", "22 -0.15", "23 -0.15", "28 0.15", "3 0.46", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.4", "41 0.4", "5 -0.57", "6 -0.9", "7 0.37", "8 0.1" } }, { 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 { 5, 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 { "7", "1 13 hydrophobe", "1 6 donor", "3 3 5 16 cation", "3 4 6 17 cation", "5 3 5 15 16 20 rings", "6 12 18 19 21 22 23 rings", "6 4 8 10 11 14 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }