PC-Compounds ::= { { id { id cid 70543983 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 8, 16, 15, 39, 40, 17, 43, 44, 6, 8, 10, 7, 11, 13, 14, 23, 9, 12, 17, 24, 15, 25, 26, 16, 27, 18, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36, 20, 37, 21, 38, 22, 41, 22, 42, 45 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 12, bottom 17, below 24, 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 }, conformers { { x { { -9583, 10, -4 }, { -1949, 10, -4 }, { 22322, 10, -4 }, { -15613, 10, -4 }, { 14264, 10, -4 }, { 24513, 10, -4 }, { 38723, 10, -4 }, { 1322, 10, -4 }, { -10428, 10, -4 }, { 1715, 10, -3 }, { 21545, 10, -4 }, { -23216, 10, -4 }, { 448, 10, -2 }, { 47604, 10, -4 }, { 19768, 10, -4 }, { 8275, 10, -4 }, { -11651, 10, -4 }, { -25453, 10, -4 }, { -3294, 10, -3 }, { -37415, 10, -4 }, { -44901, 10, -4 }, { -47138, 10, -4 }, { 39833, 10, -4 }, { -8095, 10, -4 }, { 25678, 10, -4 }, { 9286, 10, -4 }, { 29197, 10, -4 }, { 54842, 10, -4 }, { 38673, 10, -4 }, { 45679, 10, -4 }, { 43588, 10, -4 }, { 57752, 10, -4 }, { 48381, 10, -4 }, { 28195, 10, -4 }, { 10996, 10, -4 }, { 5429, 10, -4 }, { -1796, 10, -3 }, { -31479, 10, -4 }, { 24399, 10, -4 }, { 30646, 10, -4 }, { -39153, 10, -4 }, { -5246, 10, -3 }, { -1746, 10, -3 }, { -16864, 10, -4 }, { -56447, 10, -4 } }, y { { 6353, 10, -4 }, { -16566, 10, -4 }, { 34011, 10, -4 }, { 2574, 10, -3 }, { 1102, 10, -4 }, { -8284, 10, -4 }, { -4117, 10, -4 }, { -3512, 10, -4 }, { 6374, 10, -4 }, { 15674, 10, -4 }, { -21807, 10, -4 }, { 999, 10, -4 }, { -9699, 10, -4 }, { -7921, 10, -4 }, { 197, 10, -2 }, { -25396, 10, -4 }, { 12523, 10, -4 }, { 991, 10, -4 }, { -4022, 10, -4 }, { -4037, 10, -4 }, { -905, 10, -3 }, { -9058, 10, -4 }, { 6701, 10, -4 }, { 14686, 10, -4 }, { 18392, 10, -4 }, { 22028, 10, -4 }, { -29482, 10, -4 }, { -5621, 10, -4 }, { -7058, 10, -4 }, { -20615, 10, -4 }, { -3733, 10, -4 }, { -4012, 10, -4 }, { -18774, 10, -4 }, { 14281, 10, -4 }, { 17243, 10, -4 }, { -35812, 10, -4 }, { 4847, 10, -4 }, { -4316, 10, -4 }, { 36252, 10, -4 }, { 36463, 10, -4 }, { -4051, 10, -4 }, { -12994, 10, -4 }, { 3073, 10, -3 }, { 30956, 10, -4 }, { -12983, 10, -4 } }, z { { -27907, 10, -4 }, { -4081, 10, -4 }, { 16174, 10, -4 }, { -1723, 10, -3 }, { -1006, 10, -4 }, { -529, 10, -4 }, { 1363, 10, -4 }, { -2784, 10, -4 }, { -3393, 10, -4 }, { 361, 10, -4 }, { -1826, 10, -4 }, { 2085, 10, -4 }, { 14364, 10, -4 }, { -10627, 10, -4 }, { 14941, 10, -4 }, { -3567, 10, -4 }, { -17482, 10, -4 }, { 15852, 10, -4 }, { -6563, 10, -4 }, { 20973, 10, -4 }, { -1444, 10, -4 }, { 12325, 10, -4 }, { 2191, 10, -4 }, { 3398, 10, -4 }, { -6001, 10, -4 }, { -3778, 10, -4 }, { -1513, 10, -4 }, { 15968, 10, -4 }, { 23049, 10, -4 }, { 14103, 10, -4 }, { -19922, 10, -4 }, { -9294, 10, -4 }, { -1189, 10, -3 }, { 19296, 10, -4 }, { 21044, 10, -4 }, { -4626, 10, -4 }, { 22718, 10, -4 }, { -17316, 10, -4 }, { 25896, 10, -4 }, { 10829, 10, -4 }, { 31694, 10, -4 }, { -8172, 10, -4 }, { -8588, 10, -4 }, { -25842, 10, -4 }, { 16311, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04346A6F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 611656, 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 { 40595, 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 18123479542357257448", "10366900 7 18260553320144221587", "11582403 64 16238914305698223813", "11796584 16 15068621621569163427", "12236239 1 17203890760504753763", "12363563 72 17313116262798408035", "12633257 1 18342179976832255291", "12788726 201 15574980742311629557", "13140716 1 18267861872934808050", "13583140 156 17387386031471496392", "14341114 328 17489035967242897203", "14787075 74 18335431161998115530", "14955137 171 17275114920412540432", "15209289 33 18131074835305313066", "15527383 91 18337966627300570593", "16752209 62 16226030181557571097", "16945 1 18337684052279728847", "17357779 13 18040712559103741391", "18219364 16 18340751685737233088", "18222031 100 17822290257909485475", "18785283 64 18268145542972116480", "20028762 73 17988359390115200311", "20600515 1 16950863448097212039", "22182313 1 18189312685053221452", "23402539 116 17385442098881813343", "23557571 272 17676201339092617655", "23559900 14 16732696160143012262", "2748010 2 18190436368651379388", "31174 14 18411978078717095520", "3286 77 18411985775345943409", "474 4 17916296311344973496", "7097593 13 17914916252706779595", "81228 2 17459192872407733261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 85, 10, -1 }, { 251, 10, -2 }, { 192, 10, -2 }, { 9, 10, -1 }, { 14, 10, -1 }, { 29, 10, -2 }, { -316, 10, -2 }, { -292, 10, -2 }, { -173, 10, -2 }, { -24, 10, -2 }, { 9, 10, -1 }, { 94, 10, -2 }, { 135, 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 { 91016, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 9, 8, 16, 6, 15, 18, 14, 12, 5, 11, 3, 13, 17, 4, 10, 7, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.14", "11 -0.15", "12 -0.14", "15 0.27", "16 0.16", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "27 0.15", "3 -0.99", "36 0.15", "37 0.15", "38 0.15", "39 0.36", "4 -0.8", "40 0.36", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "45 0.15", "5 -0.14", "6 -0.14", "7 0.14", "8 0.17", "9 0.35" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "3 7 13 14 hydrophobe", "6 12 18 19 20 21 22 rings", "6 2 5 6 8 11 16 rings" } } }, count { heavy-atom 22, 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 8 } } }