PC-Compounds ::= { { id { id cid 60815 }, 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 { o, o, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 23, 13, 16, 21, 27, 21, 11, 12, 14, 8, 15, 16, 9, 10, 13, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 17, 36, 37, 19, 20, 18, 21, 38, 39, 22, 40, 41, 24, 42, 25, 43, 44, 45, 46, 47, 48, 49, 26, 50, 26, 51, 52, 53, 54, 55 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 54, 55 }, conformers { { x { { -6009, 10, -4 }, { -15592, 10, -4 }, { -30028, 10, -4 }, { 65171, 10, -4 }, { 63308, 10, -4 }, { 21037, 10, -4 }, { -2111, 10, -3 }, { -7754, 10, -4 }, { 725, 10, -4 }, { -1087, 10, -4 }, { 15429, 10, -4 }, { 13688, 10, -4 }, { -10354, 10, -4 }, { 35237, 10, -4 }, { -24352, 10, -4 }, { -31284, 10, -4 }, { 43557, 10, -4 }, { -44857, 10, -4 }, { -22422, 10, -4 }, { -2937, 10, -3 }, { 58344, 10, -4 }, { -5528, 10, -3 }, { -7887, 10, -4 }, { -25512, 10, -4 }, { -32459, 10, -4 }, { -3053, 10, -3 }, { 79392, 10, -4 }, { -2892, 10, -4 }, { 777, 10, -4 }, { -1675, 10, -4 }, { -6126, 10, -4 }, { 1634, 10, -3 }, { 20779, 10, -4 }, { 17858, 10, -4 }, { 15048, 10, -4 }, { 37156, 10, -4 }, { 38643, 10, -4 }, { 40873, 10, -4 }, { 41981, 10, -4 }, { -43788, 10, -4 }, { -48561, 10, -4 }, { -18519, 10, -4 }, { -30944, 10, -4 }, { -52113, 10, -4 }, { -56954, 10, -4 }, { -64817, 10, -4 }, { -18538, 10, -4 }, { -233, 10, -3 }, { -4014, 10, -4 }, { -2401, 10, -3 }, { -36373, 10, -4 }, { -32936, 10, -4 }, { 83484, 10, -4 }, { 82037, 10, -4 }, { 83597, 10, -4 } }, y { { 28847, 10, -4 }, { 14954, 10, -4 }, { 21841, 10, -4 }, { -15104, 10, -4 }, { 7885, 10, -4 }, { 3448, 10, -4 }, { 1425, 10, -4 }, { 6072, 10, -4 }, { -518, 10, -3 }, { 1178, 10, -3 }, { -1177, 10, -4 }, { 15108, 10, -4 }, { 16882, 10, -4 }, { 6619, 10, -4 }, { -12575, 10, -4 }, { 9874, 10, -4 }, { -6172, 10, -4 }, { 3177, 10, -4 }, { -22167, 10, -4 }, { -16355, 10, -4 }, { -327, 10, -3 }, { 12576, 10, -4 }, { 40077, 10, -4 }, { -35535, 10, -4 }, { -29724, 10, -4 }, { -39313, 10, -4 }, { -13996, 10, -4 }, { -8233, 10, -4 }, { -14079, 10, -4 }, { 4246, 10, -4 }, { 20594, 10, -4 }, { 6584, 10, -4 }, { -9984, 10, -4 }, { 18049, 10, -4 }, { 23701, 10, -4 }, { 12619, 10, -4 }, { 12696, 10, -4 }, { -12653, 10, -4 }, { -11654, 10, -4 }, { -531, 10, -3 }, { -386, 10, -4 }, { -19323, 10, -4 }, { -8975, 10, -4 }, { 16357, 10, -4 }, { 21183, 10, -4 }, { 7361, 10, -4 }, { 41548, 10, -4 }, { 38634, 10, -4 }, { 48958, 10, -4 }, { -43002, 10, -4 }, { -32665, 10, -4 }, { -49722, 10, -4 }, { -8506, 10, -4 }, { -9067, 10, -4 }, { -24088, 10, -4 } }, z { { 5775, 10, -4 }, { 2155, 10, -3 }, { -10478, 10, -4 }, { -1719, 10, -4 }, { -1149, 10, -4 }, { -4672, 10, -4 }, { -2406, 10, -4 }, { 534, 10, -4 }, { 6546, 10, -4 }, { -12019, 10, -4 }, { 8087, 10, -4 }, { -9741, 10, -4 }, { 10661, 10, -4 }, { -3164, 10, -4 }, { 224, 10, -4 }, { -776, 10, -3 }, { -3172, 10, -4 }, { -9716, 10, -4 }, { -9719, 10, -4 }, { 1268, 10, -3 }, { -1899, 10, -4 }, { -15579, 10, -4 }, { 14445, 10, -4 }, { -7209, 10, -4 }, { 15189, 10, -4 }, { 5245, 10, -4 }, { -536, 10, -4 }, { 16445, 10, -4 }, { 138, 10, -4 }, { -20018, 10, -4 }, { -16149, 10, -4 }, { 15804, 10, -4 }, { 11788, 10, -4 }, { -1946, 10, -3 }, { -309, 10, -3 }, { 5829, 10, -4 }, { -11659, 10, -4 }, { 5231, 10, -4 }, { -12536, 10, -4 }, { -1654, 10, -3 }, { -53, 10, -4 }, { -19456, 10, -4 }, { 20498, 10, -4 }, { -25355, 10, -4 }, { -9018, 10, -4 }, { -1686, 10, -3 }, { 16474, 10, -4 }, { 23759, 10, -4 }, { 9384, 10, -4 }, { -14952, 10, -4 }, { 24884, 10, -4 }, { 7199, 10, -4 }, { -907, 10, -3 }, { 8867, 10, -4 }, { -513, 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 "0000ED8F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919958, 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 { "10165383 225 18115301178028929541", "10366900 7 17704064071652275370", "10391435 84 18410848864261545426", "107951 10 17676766496776046531", "10906281 52 18059588957449738693", "11315181 36 18272651238601172508", "11578080 2 17981608483837176569", "12293681 160 18055901118315177889", "12633257 1 16056047981605754042", "12643181 29 18334852793370661862", "12788726 201 18127964222394589905", "13149001 5 18269817866040831205", "13540713 4 18121767594489351609", "14251757 5 18408879620637575325", "14674994 50 16629665396750176711", "14844126 61 18413390951306896714", "16114785 44 17487636138558783265", "17492 89 18045223988240454694", "17780758 139 18201446882618763722", "18927931 339 18059584581093848334", "19958102 18 18191020110514691478", "20771845 35 17271704372408164667", "23559900 14 18340196492574402384", "249057 3 18186798071557811444", "283562 15 18126000469343361633", "4015057 19 18058713836520262829", "44062 13 18260830427228882446", "4409770 3 18408886222603767275", "44802255 64 17385999512580446079", "484985 159 18342465850098401427", "484989 97 18263356053706125007", "5104073 3 18272373062692004976", "531348 171 17677890133340079654", "559249 180 18260827089949745983", "70251023 43 17836356421843933703", "7226269 152 18342173324328930845", "7970288 3 18048038768173410090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51634, 10, -2 }, { 1317, 10, -2 }, { 409, 10, -2 }, { 144, 10, -2 }, { 3338, 10, -2 }, { 106, 10, -2 }, { -36, 10, -2 }, { 66, 10, -1 }, { 336, 10, -2 }, { -506, 10, -2 }, { -129, 10, -2 }, { -161, 10, -2 }, { -48, 10, -2 }, { 102, 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 { 1067902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 46, 76, 63, 36, 65, 24, 71, 44, 80, 27, 28, 38, 50, 41, 22, 74, 58, 68, 78, 48, 61, 17, 62, 47, 12, 34, 21, 13, 82, 77, 69, 73, 35, 51, 42, 52, 18, 66, 70, 67, 39, 30, 16, 9, 53, 8, 45, 37, 56, 7, 57, 75, 19, 43, 15, 64, 4, 11, 31, 72, 32, 60, 40, 49, 14, 79, 59, 25, 5, 33, 54, 81, 10, 23, 29, 3, 20, 26, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "11 0.27", "12 0.27", "13 0.66", "14 0.27", "15 0.12", "16 0.57", "17 0.06", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.66", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.57", "4 -0.43", "42 0.15", "43 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.48", "8 0.36" } }, { 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 { 112, 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 { "7", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "6 15 19 20 24 25 26 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 } } }