PC-Compounds ::= { { id { id cid 24980515 }, 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 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 19, 3, 4, 6, 13, 23, 9, 11, 23, 24, 40, 27, 28, 10, 29, 30, 12, 31, 32, 12, 14, 15, 18, 19, 16, 33, 17, 34, 17, 35, 36, 20, 37, 21, 22, 23, 22, 38, 39, 25, 26, 27, 41, 28, 42, 43, 44 }, order { single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, 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, 42, 43, 44 }, conformers { { x { { 31612, 10, -4 }, { 22894, 10, -4 }, { 15362, 10, -4 }, { 31189, 10, -4 }, { -34192, 10, -4 }, { 32047, 10, -4 }, { -27465, 10, -4 }, { -64089, 10, -4 }, { 46903, 10, -4 }, { 51475, 10, -4 }, { 27702, 10, -4 }, { 38705, 10, -4 }, { 11379, 10, -4 }, { 14744, 10, -4 }, { 37034, 10, -4 }, { 12971, 10, -4 }, { 24037, 10, -4 }, { -1944, 10, -4 }, { 15256, 10, -4 }, { -11385, 10, -4 }, { 5816, 10, -4 }, { -7504, 10, -4 }, { -25274, 10, -4 }, { -39783, 10, -4 }, { -51771, 10, -4 }, { -39935, 10, -4 }, { -63545, 10, -4 }, { -5224, 10, -3 }, { 51916, 10, -4 }, { 49111, 10, -4 }, { 55467, 10, -4 }, { 5901, 10, -3 }, { 5997, 10, -4 }, { 45564, 10, -4 }, { 2928, 10, -4 }, { 22454, 10, -4 }, { -4996, 10, -4 }, { 8673, 10, -4 }, { -1469, 10, -3 }, { -19379, 10, -4 }, { -52677, 10, -4 }, { -30778, 10, -4 }, { -73169, 10, -4 }, { -52903, 10, -4 } }, y { { -33044, 10, -4 }, { -8646, 10, -4 }, { 821, 10, -4 }, { -18713, 10, -4 }, { -23215, 10, -4 }, { -273, 10, -4 }, { -1605, 10, -4 }, { 18804, 10, -4 }, { 556, 10, -4 }, { 13199, 10, -4 }, { 12871, 10, -4 }, { 2082, 10, -3 }, { -17065, 10, -4 }, { 17486, 10, -4 }, { 33815, 10, -4 }, { 30617, 10, -4 }, { 38742, 10, -4 }, { -12936, 10, -4 }, { -27545, 10, -4 }, { -19287, 10, -4 }, { -33893, 10, -4 }, { -29765, 10, -4 }, { -14987, 10, -4 }, { 526, 10, -3 }, { -1389, 10, -4 }, { 18673, 10, -4 }, { 5768, 10, -4 }, { 24934, 10, -4 }, { -8387, 10, -4 }, { 1635, 10, -4 }, { 10624, 10, -4 }, { 18705, 10, -4 }, { 11473, 10, -4 }, { 40019, 10, -4 }, { 34563, 10, -4 }, { 48906, 10, -4 }, { -5201, 10, -4 }, { -42067, 10, -4 }, { -34812, 10, -4 }, { 4364, 10, -4 }, { -11752, 10, -4 }, { 24174, 10, -4 }, { 1052, 10, -4 }, { 35389, 10, -4 } }, z { { -5335, 10, -4 }, { 14179, 10, -4 }, { 22214, 10, -4 }, { 20564, 10, -4 }, { -6401, 10, -4 }, { 2594, 10, -4 }, { -212, 10, -4 }, { 3782, 10, -4 }, { 4683, 10, -4 }, { -2803, 10, -4 }, { -1139, 10, -4 }, { -4317, 10, -4 }, { 3733, 10, -4 }, { -2788, 10, -4 }, { -8805, 10, -4 }, { -7206, 10, -4 }, { -10147, 10, -4 }, { 4014, 10, -4 }, { -4617, 10, -4 }, { -4056, 10, -4 }, { -12687, 10, -4 }, { -12406, 10, -4 }, { -377, 10, -3 }, { 113, 10, -3 }, { -1203, 10, -4 }, { 4788, 10, -4 }, { 246, 10, -4 }, { 5966, 10, -4 }, { 88, 10, -3 }, { 15374, 10, -4 }, { -12671, 10, -4 }, { 29, 10, -2 }, { -905, 10, -4 }, { -11334, 10, -4 }, { -8494, 10, -4 }, { -13649, 10, -4 }, { 10978, 10, -4 }, { -19261, 10, -4 }, { -18811, 10, -4 }, { 1295, 10, -4 }, { -4073, 10, -4 }, { 6685, 10, -4 }, { -1457, 10, -4 }, { 8792, 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 "017D2C2300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929712, 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 { 45775, 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 { "10483366 6 18268167391897792270", "10906281 52 17824825788254557168", "10937287 8 18194123146955508556", "11273773 38 18411420613542789573", "11513181 2 17987236625823568933", "11578080 2 16589744268808412962", "12107183 9 18409442588293124738", "12173636 292 17910385422712614806", "12403259 118 18337100280377818779", "12422481 6 18121190157632106794", "12633257 1 17749654260172216098", "12788726 201 17110718419791662944", "12978246 48 18410854331116882713", "13583140 156 17387955514097022667", "13965767 371 18125409026434026458", "14117953 113 18267582416518659324", "14251764 75 18265629851709667453", "14294032 229 17988645267976278991", "14790565 3 18267026231107073909", "15001296 14 18335983168032286977", "15082195 135 18269537464689855079", "15142526 21 17968376869943359377", "15297060 5 17988650704565514992", "15961568 22 18261114041590157437", "1601671 61 18410852149077622314", "16760501 71 18409454674468219683", "18681886 176 18341890818401788128", "20739085 24 18267302032510997234", "21033648 144 18042113414205950773", "21197605 99 18189627201444818699", "21716022 299 15337454262964669783", "21864079 5 18338517563798078095", "22122407 14 18188214302932746513", "22149856 69 17988933237460194595", "23559900 14 18129658587378308195", "245318 6 18042702761028763373", "3388396 114 16902700723789996197", "3411729 13 18333455339112164309", "38570 142 18041293165826082412", "397830 11 18189072953881324393", "469060 322 13624644077505322899", "474 4 18410290290273104779", "5081480 168 18056765316841484214", "513532 50 18059584546654969686", "54076057 255 18117579343739464126", "5895379 119 17979905335840613680", "7808743 9 18341893047515999611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5494, 10, -1 }, { 1228, 10, -2 }, { 5, 10, 0 }, { 124, 10, -2 }, { 1847, 10, -2 }, { 31, 10, -2 }, { -49, 10, -2 }, { 904, 10, -2 }, { -11, 10, -1 }, { -331, 10, -2 }, { 21, 10, -1 }, { -94, 10, -2 }, { -41, 10, -2 }, { -202, 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 { 118668, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3014, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 59, 64, 7, 21, 71, 66, 85, 67, 50, 48, 79, 77, 75, 47, 61, 51, 68, 34, 80, 31, 24, 53, 73, 62, 74, 23, 38, 13, 22, 76, 41, 10, 29, 84, 44, 49, 4, 5, 78, 63, 37, 8, 16, 46, 60, 39, 82, 19, 9, 28, 58, 65, 56, 2, 17, 81, 54, 45, 25, 42, 20, 26, 6, 72, 43, 52, 55, 27, 12, 32, 69, 1, 18, 83, 33, 30, 11, 40, 15, 57, 70, 14, 35, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.14", "11 0.2", "12 -0.14", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 1.45", "20 0.09", "21 -0.15", "22 -0.15", "23 0.54", "24 0.12", "25 -0.15", "26 -0.15", "27 0.16", "28 0.16", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.69", "7 -0.55", "8 -0.62", "9 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 { 56, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 6 9 10 11 12 rings", "6 11 12 14 15 16 17 rings", "6 13 18 19 20 21 22 rings", "6 8 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 3 } } }