PC-Compounds ::= { { id { id cid 24881466 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { br, o, o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34 }, aid2 { 32, 18, 58, 19, 25, 10, 62, 8, 17, 20, 19, 23, 50, 9, 27, 25, 60, 12, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 19, 43, 44, 25, 45, 46, 18, 47, 48, 22, 49, 21, 27, 24, 26, 29, 30, 24, 28, 51, 31, 52, 53, 31, 54, 32, 55, 33, 56, 57, 34, 34, 59, 61 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, 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, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 17, bottom 22, below 49, parity any, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -2505, 10, -4 }, { -28053, 10, -4 }, { 1013, 10, -4 }, { 6514, 10, -3 }, { 81348, 10, -4 }, { -41702, 10, -4 }, { -6494, 10, -4 }, { -45851, 10, -4 }, { -46413, 10, -4 }, { 76367, 10, -4 }, { 31911, 10, -4 }, { 45002, 10, -4 }, { 27087, 10, -4 }, { 49993, 10, -4 }, { 14202, 10, -4 }, { 6322, 10, -3 }, { -40112, 10, -4 }, { -27014, 10, -4 }, { 2277, 10, -4 }, { -39499, 10, -4 }, { -34992, 10, -4 }, { -1485, 10, -3 }, { -18654, 10, -4 }, { -23005, 10, -4 }, { 68262, 10, -4 }, { -42628, 10, -4 }, { -42552, 10, -4 }, { -26291, 10, -4 }, { -14377, 10, -4 }, { -4104, 10, -4 }, { -38278, 10, -4 }, { -3155, 10, -4 }, { 7117, 10, -4 }, { 7591, 10, -4 }, { 24338, 10, -4 }, { 33331, 10, -4 }, { 43515, 10, -4 }, { 52634, 10, -4 }, { 25536, 10, -4 }, { 34856, 10, -4 }, { 42431, 10, -4 }, { 51223, 10, -4 }, { 16028, 10, -4 }, { 1147, 10, -3 }, { 6206, 10, -3 }, { 70842, 10, -4 }, { -48579, 10, -4 }, { -41469, 10, -4 }, { -25696, 10, -4 }, { -4103, 10, -4 }, { -17468, 10, -4 }, { -52108, 10, -4 }, { -422, 10, -2 }, { -23033, 10, -4 }, { -22663, 10, -4 }, { -4335, 10, -4 }, { -44244, 10, -4 }, { -19277, 10, -4 }, { 15487, 10, -4 }, { 79978, 10, -4 }, { 16417, 10, -4 }, { 74815, 10, -4 } }, y { { 3438, 10, -4 }, { -40721, 10, -4 }, { 23637, 10, -4 }, { -24844, 10, -4 }, { -24252, 10, -4 }, { -14458, 10, -4 }, { 30478, 10, -4 }, { -20183, 10, -4 }, { -10635, 10, -4 }, { -12467, 10, -4 }, { 21053, 10, -4 }, { 16801, 10, -4 }, { 34573, 10, -4 }, { 3434, 10, -4 }, { 39238, 10, -4 }, { -926, 10, -4 }, { -22458, 10, -4 }, { -30508, 10, -4 }, { 3007, 10, -3 }, { -1122, 10, -4 }, { 7798, 10, -4 }, { -22068, 10, -4 }, { 23397, 10, -4 }, { 14771, 10, -4 }, { -14069, 10, -4 }, { 945, 10, -3 }, { 1098, 10, -4 }, { 25049, 10, -4 }, { -14542, 10, -4 }, { -21812, 10, -4 }, { 18074, 10, -4 }, { -676, 10, -3 }, { -14029, 10, -4 }, { -6504, 10, -4 }, { 13375, 10, -4 }, { 21686, 10, -4 }, { 15946, 10, -4 }, { 24507, 10, -4 }, { 3387, 10, -3 }, { 42139, 10, -4 }, { -4332, 10, -4 }, { 4212, 10, -4 }, { 40292, 10, -4 }, { 49147, 10, -4 }, { -2124, 10, -4 }, { 6814, 10, -4 }, { -29463, 10, -4 }, { -16417, 10, -4 }, { -35651, 10, -4 }, { 36538, 10, -4 }, { 13036, 10, -4 }, { 4283, 10, -4 }, { 10361, 10, -4 }, { 3176, 10, -3 }, { -14826, 10, -4 }, { -27611, 10, -4 }, { 19395, 10, -4 }, { -44756, 10, -4 }, { -13826, 10, -4 }, { -371, 10, -3 }, { -533, 10, -4 }, { -25632, 10, -4 } }, z { { 35788, 10, -4 }, { 12156, 10, -4 }, { -15237, 10, -4 }, { -10693, 10, -4 }, { 10999, 10, -4 }, { -9945, 10, -4 }, { 5931, 10, -4 }, { -21362, 10, -4 }, { -30584, 10, -4 }, { 5288, 10, -4 }, { -3849, 10, -4 }, { -1054, 10, -3 }, { -9195, 10, -4 }, { -4978, 10, -4 }, { -2432, 10, -4 }, { -11261, 10, -4 }, { 1954, 10, -4 }, { 2217, 10, -4 }, { -4872, 10, -4 }, { -1153, 10, -3 }, { -1126, 10, -4 }, { 5308, 10, -4 }, { 7441, 10, -4 }, { -262, 10, -3 }, { -5664, 10, -4 }, { 10429, 10, -4 }, { -24723, 10, -4 }, { 18996, 10, -4 }, { 17043, 10, -4 }, { -3581, 10, -4 }, { 2049, 10, -3 }, { 19888, 10, -4 }, { -736, 10, -4 }, { 10999, 10, -4 }, { -5716, 10, -4 }, { 7007, 10, -4 }, { -21371, 10, -4 }, { -8909, 10, -4 }, { -2003, 10, -3 }, { -7559, 10, -4 }, { -6679, 10, -4 }, { 5898, 10, -4 }, { 8329, 10, -4 }, { -6248, 10, -4 }, { -22099, 10, -4 }, { -9752, 10, -4 }, { 2078, 10, -4 }, { 10928, 10, -4 }, { -7381, 10, -4 }, { 13747, 10, -4 }, { -11746, 10, -4 }, { 11725, 10, -4 }, { -30266, 10, -4 }, { 26902, 10, -4 }, { 24073, 10, -4 }, { -12767, 10, -4 }, { 29468, 10, -4 }, { 13293, 10, -4 }, { -7655, 10, -4 }, { 8892, 10, -4 }, { 13115, 10, -4 }, { 18066, 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 "017BA93A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692174, 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 { 60896, 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 { "11211813 140 18261662680886147378", "11513181 2 17832703474991348478", "1200032 147 16952228960393857669", "12422481 6 17902827328623230545", "13165053 137 18339080363660467202", "14251757 17 17975408328581873629", "15183329 4 18334861606801705054", "17492 54 18040980861521282341", "19958102 18 18335415777583341470", "20764821 26 18122378789688966836", "20775438 99 16189135257260640103", "23559900 14 18265326382051810168", "32027 91 18408881863117711652", "3383291 50 18260555481304088674", "3459 83 18411986883400136764" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65726, 10, -2 }, { 1463, 10, -2 }, { 471, 10, -2 }, { 254, 10, -2 }, { 3677, 10, -2 }, { 1, 10, 0 }, { 72, 10, -2 }, { -1065, 10, -2 }, { -506, 10, -2 }, { 55, 10, -2 }, { 1, 10, -1 }, { -301, 10, -2 }, { -1, 10, -1 }, { -227, 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 { 1363802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 80, 92, 118, 23, 103, 89, 69, 9, 70, 95, 49, 47, 68, 87, 111, 114, 91, 120, 50, 99, 8, 63, 102, 112, 5, 31, 60, 108, 56, 40, 38, 67, 84, 113, 36, 116, 59, 73, 65, 71, 17, 42, 57, 88, 52, 14, 55, 24, 26, 2, 72, 96, 28, 81, 115, 32, 46, 34, 109, 39, 3, 58, 110, 37, 12, 76, 10, 25, 53, 100, 29, 119, 45, 7, 33, 98, 54, 79, 86, 4, 41, 117, 6, 83, 66, 48, 21, 15, 94, 85, 90, 22, 101, 105, 30, 107, 121, 75, 106, 74, 35, 19, 43, 13, 61, 104, 27, 93, 51, 78, 64, 62, 16, 20, 97, 11, 82, 18, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.11", "10 -0.39", "15 0.06", "16 0.06", "17 0.26", "18 0.42", "19 0.57", "2 -0.68", "20 -0.2", "21 0.05", "22 -0.14", "23 0.12", "24 -0.15", "25 0.57", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.44", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 0.31", "60 0.37", "61 0.15", "62 0.4", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 14, 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 { "12", "1 1 hydrophobe", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 11 13 15 hydrophobe", "3 12 14 16 hydrophobe", "5 6 8 9 20 27 rings", "6 21 23 24 26 28 31 rings", "6 22 29 30 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }