PC-Compounds ::= { { id { id cid 172719 }, 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, 55 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 3, 4, 18, 55, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 17, 42, 43, 16, 44, 45, 19, 46, 47, 18, 20, 21, 48, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 48118, 10, -4 }, { 49713, 10, -4 }, { 33874, 10, -4 }, { 57207, 10, -4 }, { -28821, 10, -4 }, { -16801, 10, -4 }, { -41977, 10, -4 }, { -3622, 10, -4 }, { -5432, 10, -3 }, { 8385, 10, -4 }, { -67412, 10, -4 }, { 2158, 10, -3 }, { -79311, 10, -4 }, { 33896, 10, -4 }, { -92356, 10, -4 }, { -104618, 10, -4 }, { 46954, 10, -4 }, { 54046, 10, -4 }, { -117571, 10, -4 }, { 51915, 10, -4 }, { 66098, 10, -4 }, { 63966, 10, -4 }, { 71057, 10, -4 }, { -28003, 10, -4 }, { -28822, 10, -4 }, { -17514, 10, -4 }, { -16962, 10, -4 }, { -41692, 10, -4 }, { -42952, 10, -4 }, { -284, 10, -3 }, { -3525, 10, -4 }, { -53093, 10, -4 }, { -54894, 10, -4 }, { 7715, 10, -4 }, { 8216, 10, -4 }, { -66713, 10, -4 }, { -68963, 10, -4 }, { 2188, 10, -3 }, { 21557, 10, -4 }, { -8016, 10, -3 }, { -77641, 10, -4 }, { 33859, 10, -4 }, { 32947, 10, -4 }, { -93891, 10, -4 }, { -91476, 10, -4 }, { -105659, 10, -4 }, { -103083, 10, -4 }, { -117031, 10, -4 }, { -119633, 10, -4 }, { -125975, 10, -4 }, { 46491, 10, -4 }, { 71899, 10, -4 }, { 67826, 10, -4 }, { 80443, 10, -4 }, { 41539, 10, -4 } }, y { { -19446, 10, -4 }, { -23421, 10, -4 }, { -19264, 10, -4 }, { -27758, 10, -4 }, { 5411, 10, -4 }, { 4013, 10, -4 }, { 3236, 10, -4 }, { 5809, 10, -4 }, { 3812, 10, -4 }, { 4745, 10, -4 }, { 909, 10, -4 }, { 6212, 10, -4 }, { 898, 10, -4 }, { 5467, 10, -4 }, { -2378, 10, -4 }, { -2278, 10, -4 }, { 7638, 10, -4 }, { -3023, 10, -4 }, { -5783, 10, -4 }, { 2063, 10, -3 }, { -691, 10, -4 }, { 2296, 10, -3 }, { 123, 10, -2 }, { -1911, 10, -4 }, { 15366, 10, -4 }, { 1148, 10, -3 }, { -5864, 10, -4 }, { -6538, 10, -4 }, { 10782, 10, -4 }, { -1814, 10, -4 }, { 15588, 10, -4 }, { -3457, 10, -4 }, { 13717, 10, -4 }, { 1249, 10, -3 }, { -4967, 10, -4 }, { -8843, 10, -4 }, { 8432, 10, -4 }, { -81, 10, -3 }, { 16105, 10, -4 }, { 10716, 10, -4 }, { -6473, 10, -4 }, { -3719, 10, -4 }, { 13316, 10, -4 }, { 486, 10, -3 }, { -1225, 10, -3 }, { 7638, 10, -4 }, { -9397, 10, -4 }, { -15811, 10, -4 }, { 1349, 10, -4 }, { -5552, 10, -4 }, { 29044, 10, -4 }, { -8744, 10, -4 }, { 33076, 10, -4 }, { 1412, 10, -3 }, { -22751, 10, -4 } }, z { { -1001, 10, -4 }, { 14766, 10, -4 }, { -3938, 10, -4 }, { -8719, 10, -4 }, { -2118, 10, -4 }, { 7251, 10, -4 }, { 539, 10, -3 }, { -305, 10, -4 }, { -3656, 10, -4 }, { 9121, 10, -4 }, { 3717, 10, -4 }, { 1478, 10, -4 }, { -592, 10, -3 }, { 10573, 10, -4 }, { 1384, 10, -4 }, { -7767, 10, -4 }, { 3352, 10, -4 }, { -2182, 10, -4 }, { -608, 10, -4 }, { 2259, 10, -4 }, { -881, 10, -3 }, { -4367, 10, -4 }, { -99, 10, -2 }, { -10242, 10, -4 }, { -6716, 10, -4 }, { 15253, 10, -4 }, { 12017, 10, -4 }, { 10369, 10, -4 }, { 13293, 10, -4 }, { -8153, 10, -4 }, { -5272, 10, -4 }, { -11783, 10, -4 }, { -8334, 10, -4 }, { 16855, 10, -4 }, { 14211, 10, -4 }, { 8686, 10, -4 }, { 11542, 10, -4 }, { -6861, 10, -4 }, { -3321, 10, -4 }, { -10731, 10, -4 }, { -13867, 10, -4 }, { 16464, 10, -4 }, { 1822, 10, -3 }, { 9486, 10, -4 }, { 6088, 10, -4 }, { -12328, 10, -4 }, { -15965, 10, -4 }, { 3746, 10, -4 }, { 7435, 10, -4 }, { -7614, 10, -4 }, { 6492, 10, -4 }, { -13212, 10, -4 }, { -5223, 10, -4 }, { -15053, 10, -4 }, { 20225, 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 "0002A2AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 231328, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30503, 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 { "10299344 5 17989769999524734261", "11135609 127 18042691774834982796", "11638347 137 11671787070102652733", "12082328 90 18410852137090006717", "12089408 11 18273214189240376809", "12730499 353 18260839211402029152", "13533116 47 18272652320911657018", "13617811 41 16443347554837942327", "14251764 18 17775569732828939217", "14251764 46 11743844668562135245", "15152005 1 17482843268848984686", "15183329 4 18201722842656674921", "15510794 2 18041000657505701859", "155225 1 15430038785932065292", "16120349 18 18410855490467817757", "1754908 1 11455884802767885133", "1818759 1 17418095438891481143", "20645477 70 18338520747344517594", "21150785 3 18407760343865968433", "21360442 33 17677323888983927738", "21360442 67 18259705609733491586", "21360443 126 18040438827658198875", "21792934 111 10735880565058341819", "232437 2 17775284994236174887", "23523787 8 16082807741812679962", "246663 6 16558753429909997009", "33684 2 13398634962097191481", "34797466 226 18040154024234509100", "4073 2 18187370986167707754", "59520647 119 18339642352047791887", "67123 10 18408603682891957133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45957, 10, -2 }, { 3671, 10, -2 }, { 197, 10, -2 }, { 99, 10, -2 }, { 11427, 10, -2 }, { 11, 10, -1 }, { 9, 10, -2 }, { 313, 10, -2 }, { -839, 10, -2 }, { -67, 10, -1 }, { -1, 10, -1 }, { -77, 10, -2 }, { 12, 10, -2 }, { -37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 884979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 279, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 26, 5, 35, 19, 28, 18, 8, 33, 11, 17, 31, 6, 32, 21, 7, 34, 15, 9, 4, 3, 13, 2, 22, 24, 10, 38, 23, 25, 29, 36, 20, 39, 30, 14, 27, 16, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.49", "14 0.14", "17 -0.14", "18 -0.01", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.65", "4 -0.65", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5" } }, { 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 { 13, 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 { "6", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 17 18 20 21 22 23 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 1 } } }