PC-Compounds ::= { { id { id cid 45255324 }, 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 }, element { o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 11, 12, 11, 13, 37, 12, 15, 38, 14, 49, 50, 7, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 14, 17, 16, 20, 21, 18, 22, 19, 39, 19, 40, 41, 24, 42, 25, 43, 44, 45, 46, 24, 25, 26, 47, 48, 51, 52, 53 }, order { 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, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -1499, 10, -3 }, { -29656, 10, -4 }, { -3788, 10, -4 }, { -15383, 10, -4 }, { 16659, 10, -4 }, { -4052, 10, -3 }, { -40137, 10, -4 }, { -39064, 10, -4 }, { -27327, 10, -4 }, { -39299, 10, -4 }, { -14779, 10, -4 }, { -2763, 10, -3 }, { 9456, 10, -4 }, { 19544, 10, -4 }, { -2495, 10, -4 }, { 32521, 10, -4 }, { 12342, 10, -4 }, { 35409, 10, -4 }, { 2532, 10, -3 }, { 8836, 10, -4 }, { -1119, 10, -4 }, { 4354, 10, -3 }, { 22921, 10, -4 }, { 21543, 10, -4 }, { 11589, 10, -4 }, { 36507, 10, -4 }, { -5009, 10, -3 }, { -32747, 10, -4 }, { -41465, 10, -4 }, { -487, 10, -2 }, { -29881, 10, -4 }, { -47357, 10, -4 }, { -2772, 10, -3 }, { -26653, 10, -4 }, { -48654, 10, -4 }, { -38815, 10, -4 }, { -5375, 10, -4 }, { -1544, 10, -3 }, { 5167, 10, -4 }, { 45456, 10, -4 }, { 27576, 10, -4 }, { 7896, 10, -4 }, { -9399, 10, -4 }, { 45081, 10, -4 }, { 41256, 10, -4 }, { 53055, 10, -4 }, { 30293, 10, -4 }, { 12551, 10, -4 }, { 7349, 10, -4 }, { 23942, 10, -4 }, { 43926, 10, -4 }, { 3666, 10, -3 }, { 39556, 10, -4 } }, y { { -18333, 10, -4 }, { 28279, 10, -4 }, { -23192, 10, -4 }, { 15975, 10, -4 }, { -25976, 10, -4 }, { -6074, 10, -4 }, { -21302, 10, -4 }, { -1554, 10, -4 }, { -27997, 10, -4 }, { 13679, 10, -4 }, { -22469, 10, -4 }, { 20254, 10, -4 }, { -19017, 10, -4 }, { -20365, 10, -4 }, { 19947, 10, -4 }, { -16175, 10, -4 }, { -1348, 10, -3 }, { -10638, 10, -4 }, { -9291, 10, -4 }, { 14715, 10, -4 }, { 29094, 10, -4 }, { -17481, 10, -4 }, { 2778, 10, -3 }, { 18633, 10, -4 }, { 3301, 10, -3 }, { 3198, 10, -3 }, { -2404, 10, -4 }, { -1477, 10, -4 }, { -23544, 10, -4 }, { -25762, 10, -4 }, { -5584, 10, -4 }, { -5703, 10, -4 }, { -38716, 10, -4 }, { -27124, 10, -4 }, { 17721, 10, -4 }, { 16488, 10, -4 }, { -27154, 10, -4 }, { 9449, 10, -4 }, { -12012, 10, -4 }, { -7297, 10, -4 }, { -4947, 10, -4 }, { 7634, 10, -4 }, { 33559, 10, -4 }, { -27984, 10, -4 }, { -11687, 10, -4 }, { -13722, 10, -4 }, { 14588, 10, -4 }, { 40152, 10, -4 }, { -2902, 10, -3 }, { -26943, 10, -4 }, { 24161, 10, -4 }, { 33908, 10, -4 }, { 41084, 10, -4 } }, z { { 19127, 10, -4 }, { 4523, 10, -4 }, { -91, 10, -3 }, { -9515, 10, -4 }, { -20382, 10, -4 }, { 4168, 10, -4 }, { 5966, 10, -4 }, { -10396, 10, -4 }, { 944, 10, -4 }, { -1175, 10, -3 }, { 7568, 10, -4 }, { -4547, 10, -4 }, { 182, 10, -3 }, { -7716, 10, -4 }, { -5245, 10, -4 }, { -478, 10, -3 }, { 14294, 10, -4 }, { 7694, 10, -4 }, { 1723, 10, -3 }, { -11476, 10, -4 }, { 5194, 10, -4 }, { -1479, 10, -3 }, { 3174, 10, -4 }, { -7266, 10, -4 }, { 9405, 10, -4 }, { 7665, 10, -4 }, { 8087, 10, -4 }, { 10361, 10, -4 }, { 16624, 10, -4 }, { 761, 10, -4 }, { -14759, 10, -4 }, { -16255, 10, -4 }, { 3224, 10, -4 }, { -9951, 10, -4 }, { -7717, 10, -4 }, { -22335, 10, -4 }, { -10111, 10, -4 }, { -17314, 10, -4 }, { 22227, 10, -4 }, { 10145, 10, -4 }, { 26926, 10, -4 }, { -19668, 10, -4 }, { 10515, 10, -4 }, { -17476, 10, -4 }, { -23797, 10, -4 }, { -10869, 10, -4 }, { -12279, 10, -4 }, { 17542, 10, -4 }, { -22792, 10, -4 }, { -27324, 10, -4 }, { 5709, 10, -4 }, { 18446, 10, -4 }, { 2412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B28A9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765307, 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 { 45673, 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 { "10498660 4 18049156675086942751", "10675989 125 16604607139937546700", "1100329 8 18194968443911824513", "11513181 2 18129377262282218670", "12156800 1 15530892361698965029", "12422481 6 18121189199838867944", "12553582 1 18050280367354689125", "13122387 1 18191583052030995825", "13140716 1 18335415730217505353", "13402501 40 18191585456975473633", "14178342 30 16247424148024638402", "14787075 74 18265054635392173388", "15420108 30 17841719813366841591", "17093844 170 18118400876356848617", "17357779 13 18272371914939204334", "17492 54 17896043135114669165", "20600515 1 18117826716849481930", "20691752 17 17022892484929276023", "20905425 154 18191589855043090295", "21141583 151 18122626041823034359", "23559900 14 18410568500595103429", "23566358 2 18337107963994825900", "238918 7 18051685839746747232", "3052486 1 18187362074121189266", "59755656 215 18046338906031803423", "6287921 2 18060411409084169015", "6823239 73 18412543193687273602", "9862522 239 17906714153345038696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 759, 10, -2 }, { 493, 10, -2 }, { 153, 10, -2 }, { 355, 10, -2 }, { 212, 10, -2 }, { 3, 10, -2 }, { -119, 10, -2 }, { 74, 10, -2 }, { -132, 10, -2 }, { -32, 10, -2 }, { -61, 10, -2 }, { -64, 10, -2 }, { 187, 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 { 1057406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 27, 7, 47, 107, 26, 17, 76, 67, 130, 108, 57, 8, 34, 33, 114, 95, 50, 126, 120, 77, 88, 58, 131, 109, 43, 11, 127, 87, 112, 102, 70, 104, 24, 28, 97, 46, 35, 105, 78, 66, 56, 49, 3, 40, 89, 51, 59, 41, 92, 12, 86, 123, 132, 71, 32, 38, 64, 85, 99, 29, 113, 135, 14, 37, 39, 101, 68, 60, 128, 82, 90, 100, 69, 84, 54, 73, 103, 18, 20, 63, 9, 80, 48, 52, 133, 25, 94, 81, 10, 53, 134, 19, 117, 6, 62, 96, 22, 72, 31, 119, 55, 91, 23, 44, 74, 16, 111, 121, 5, 36, 118, 15, 65, 4, 98, 115, 30, 110, 136, 75, 83, 61, 93, 125, 122, 124, 129, 79, 13, 106, 21, 116, 45, 42 } } } } }, 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 -0.57", "10 0.06", "11 0.57", "12 0.57", "13 0.12", "14 0.1", "15 0.12", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "3 -0.55", "37 0.37", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.9", "50 0.4", "9 0.06" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "5 6 7 8 9 10 hydrophobe", "6 13 14 16 17 18 19 rings", "6 15 20 21 23 24 25 rings" } } }, count { heavy-atom 26, 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 4 } } }