PC-Compounds ::= { { id { id cid 14762946 }, 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 }, element { cl, cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 10, 14, 20, 33, 20, 6, 8, 21, 7, 11, 9, 13, 10, 14, 20, 22, 23, 12, 15, 24, 17, 19, 16, 25, 18, 16, 26, 28, 18, 27, 29, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 11718, 10, -4 }, { 1429, 10, -3 }, { -33555, 10, -4 }, { -27934, 10, -4 }, { 279, 10, -4 }, { -9972, 10, -4 }, { -23381, 10, -4 }, { 14304, 10, -4 }, { -27328, 10, -4 }, { 20861, 10, -4 }, { -6556, 10, -4 }, { 34766, 10, -4 }, { -33372, 10, -4 }, { 21835, 10, -4 }, { -16548, 10, -4 }, { -29955, 10, -4 }, { 42203, 10, -4 }, { 35738, 10, -4 }, { 42135, 10, -4 }, { -29528, 10, -4 }, { -2849, 10, -4 }, { -20086, 10, -4 }, { -36789, 10, -4 }, { 38, 10, -2 }, { -43864, 10, -4 }, { -13891, 10, -4 }, { 53042, 10, -4 }, { -37733, 10, -4 }, { 41683, 10, -4 }, { 40325, 10, -4 }, { 52965, 10, -4 }, { 3907, 10, -3 }, { -34976, 10, -4 } }, y { { -17502, 10, -4 }, { 17359, 10, -4 }, { -29118, 10, -4 }, { -21618, 10, -4 }, { -448, 10, -4 }, { 7293, 10, -4 }, { 475, 10, -3 }, { -77, 10, -4 }, { -6208, 10, -4 }, { -7607, 10, -4 }, { 17585, 10, -4 }, { -7215, 10, -4 }, { 12501, 10, -4 }, { 785, 10, -3 }, { 25334, 10, -4 }, { 22792, 10, -4 }, { 71, 10, -3 }, { 8242, 10, -4 }, { -15111, 10, -4 }, { -19513, 10, -4 }, { -9295, 10, -4 }, { -7464, 10, -4 }, { -3494, 10, -4 }, { 19796, 10, -4 }, { 10627, 10, -4 }, { 33346, 10, -4 }, { 1145, 10, -4 }, { 28822, 10, -4 }, { 14366, 10, -4 }, { -25829, 10, -4 }, { -13583, 10, -4 }, { -12086, 10, -4 }, { -37741, 10, -4 } }, z { { 1652, 10, -3 }, { -25246, 10, -4 }, { -1351, 10, -3 }, { 7167, 10, -4 }, { -5303, 10, -4 }, { 563, 10, -4 }, { -2322, 10, -4 }, { -4207, 10, -4 }, { -11681, 10, -4 }, { 56, 10, -2 }, { 9337, 10, -4 }, { 6654, 10, -4 }, { 3567, 10, -4 }, { -12943, 10, -4 }, { 15227, 10, -4 }, { 12341, 10, -4 }, { -2088, 10, -4 }, { -11887, 10, -4 }, { 16993, 10, -4 }, { -4778, 10, -4 }, { -9173, 10, -4 }, { -19796, 10, -4 }, { -16554, 10, -4 }, { 11775, 10, -4 }, { 144, 10, -3 }, { 2206, 10, -3 }, { -142, 10, -3 }, { 16933, 10, -4 }, { -1862, 10, -3 }, { 15674, 10, -4 }, { 16343, 10, -4 }, { 27061, 10, -4 }, { -9054, 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 "00E143C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700843, 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 { 35579, 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 { "10062212 137 18335419062563260459", "10366900 7 17274812515590912192", "114674 6 16606037132345733939", "11578080 2 18046310185433268212", "11640471 11 18263941954888596432", "12236239 1 18335706005349934404", "12363563 72 17916577799444073271", "12553582 1 18057045916046188631", "12596599 1 18334576789818250654", "12788726 201 18341341067230715011", "12824470 246 18262233434320391743", "13009979 54 18408322160053499450", "13032168 30 18262236728323100042", "13538477 17 18412268306879483277", "13583140 156 16988263293451598378", "13631057 29 18044945820573229994", "13965767 371 17258231665739071584", "14115302 16 18409728443957363093", "14178342 30 18269835333113596390", "14289901 80 17704066300850922470", "14787075 74 17835516399038573596", "15279307 12 18337115540522929499", "15375462 189 18264781032979824011", "15842332 3 18261967296598191628", "16752209 62 18343293774027575239", "1813 80 17608101866914548766", "18186145 218 14129053686500193612", "19433438 48 18188200988623747434", "20600515 1 17917424294126864529", "20645476 183 18337680702801466749", "20645477 70 16588021295332456498", "20905425 154 17772750717284387512", "21452121 199 17912917568089979365", "21639500 275 17313395577232619028", "22112679 90 18408327665890414396", "23419403 2 17835757080131115972", "23493267 7 17916596336026920172", "23557571 272 17489597744153476468", "23559900 14 17774449265908072308", "23598288 3 18411990156629400943", "23598291 2 18187932737582393734", "238 59 16661206000120329542", "392239 28 18197769115071216384", "4340502 62 17532394001667667113", "6049 1 16630537227882057668", "6992083 37 18188773816738348204", "7097593 13 18122337978720017130", "7615 1 18334298677584531468", "77492 1 18335143068276101364", "81228 2 17775016648093994225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39861, 10, -2 }, { 757, 10, -2 }, { 276, 10, -2 }, { 19, 10, -1 }, { 308, 10, -2 }, { 89, 10, -2 }, { 33, 10, -2 }, { 178, 10, -2 }, { -61, 10, -2 }, { -244, 10, -2 }, { -12, 10, -2 }, { 27, 10, -2 }, { -48, 10, -2 }, { -326, 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 { 833259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2269, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 37, 60, 23, 54, 57, 59, 35, 64, 45, 10, 56, 46, 36, 55, 32, 12, 11, 25, 15, 48, 52, 58, 53, 24, 20, 51, 43, 22, 16, 39, 44, 42, 17, 50, 41, 40, 38, 26, 7, 4, 19, 14, 63, 49, 9, 3, 18, 47, 62, 31, 21, 29, 34, 61, 33, 13, 28, 6, 30, 8, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.18", "20 0.66", "21 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "33 0.5", "4 -0.57", "5 -0.6", "6 0.1", "7 -0.14", "8 0.1", "9 0.2" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 20 anion", "6 6 7 11 13 15 16 rings", "6 8 10 12 14 17 18 rings" } } }, count { heavy-atom 20, 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 } } }