PC-Compounds ::= { { id { id cid 67013843 }, 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 }, element { f, o, n, 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, 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, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 18, 47, 12, 19, 32, 11, 14, 6, 17, 24, 14, 15, 19, 19, 25, 11, 13, 15, 13, 14, 17, 16, 18, 20, 29, 30, 21, 22, 23, 31, 33, 34, 35, 36, 37, 25, 38, 26, 39, 27, 40, 41, 42, 43, 44, 28, 45, 28, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 18, bottom 20, below 29, 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 }, conformers { { x { { -26746, 10, -4 }, { -44924, 10, -4 }, { -33267, 10, -4 }, { 24557, 10, -4 }, { 52003, 10, -4 }, { 46775, 10, -4 }, { -11685, 10, -4 }, { -277, 10, -2 }, { 10198, 10, -4 }, { 3173, 10, -3 }, { 12863, 10, -4 }, { -30519, 10, -4 }, { 19994, 10, -4 }, { 34239, 10, -4 }, { -2829, 10, -4 }, { 2561, 10, -4 }, { 43376, 10, -4 }, { -31634, 10, -4 }, { -2375, 10, -3 }, { -40351, 10, -4 }, { -5632, 10, -4 }, { 1269, 10, -4 }, { -6047, 10, -4 }, { 65697, 10, -4 }, { -18354, 10, -4 }, { -8633, 10, -4 }, { -15948, 10, -4 }, { -17241, 10, -4 }, { -20434, 10, -4 }, { 18559, 10, -4 }, { 46268, 10, -4 }, { -42507, 10, -4 }, { -29396, 10, -4 }, { -24817, 10, -4 }, { -50772, 10, -4 }, { -38685, 10, -4 }, { -39142, 10, -4 }, { 1571, 10, -4 }, { 7903, 10, -4 }, { -5135, 10, -4 }, { 6823, 10, -3 }, { 66696, 10, -4 }, { 72155, 10, -4 }, { -21477, 10, -4 }, { -9643, 10, -4 }, { -2265, 10, -3 }, { -45269, 10, -4 } }, y { { 46682, 10, -4 }, { -8137, 10, -4 }, { -22077, 10, -4 }, { 11583, 10, -4 }, { -9329, 10, -4 }, { 2585, 10, -4 }, { -13356, 10, -4 }, { -13119, 10, -4 }, { -4727, 10, -4 }, { -10405, 10, -4 }, { 7555, 10, -4 }, { -25592, 10, -4 }, { -14653, 10, -4 }, { 2039, 10, -4 }, { -7454, 10, -4 }, { 17742, 10, -4 }, { -17527, 10, -4 }, { -13188, 10, -4 }, { -15869, 10, -4 }, { -36375, 10, -4 }, { -4127, 10, -4 }, { 27396, 10, -4 }, { 17866, 10, -4 }, { -1239, 10, -3 }, { -7226, 10, -4 }, { 3717, 10, -3 }, { 2764, 10, -3 }, { 37292, 10, -4 }, { -29804, 10, -4 }, { -2421, 10, -3 }, { -27361, 10, -4 }, { -23478, 10, -4 }, { -15684, 10, -4 }, { -5265, 10, -4 }, { -33148, 10, -4 }, { -3918, 10, -3 }, { -4539, 10, -3 }, { 608, 10, -4 }, { 27444, 10, -4 }, { 10436, 10, -4 }, { -22371, 10, -4 }, { -12029, 10, -4 }, { -4937, 10, -4 }, { -4986, 10, -4 }, { 44686, 10, -4 }, { 27736, 10, -4 }, { -313, 10, -4 } }, z { { 3871, 10, -4 }, { 20593, 10, -4 }, { -1196, 10, -4 }, { 5829, 10, -4 }, { 5925, 10, -4 }, { 9516, 10, -4 }, { -4147, 10, -4 }, { -22152, 10, -4 }, { -6625, 10, -4 }, { -1666, 10, -4 }, { -101, 10, -4 }, { 12385, 10, -4 }, { -7709, 10, -4 }, { 4876, 10, -4 }, { -12441, 10, -4 }, { 941, 10, -4 }, { -826, 10, -4 }, { 21216, 10, -4 }, { -9574, 10, -4 }, { 1675, 10, -3 }, { -25537, 10, -4 }, { -9045, 10, -4 }, { 11916, 10, -4 }, { 9328, 10, -4 }, { -29895, 10, -4 }, { -8057, 10, -4 }, { 12906, 10, -4 }, { 2918, 10, -4 }, { 13353, 10, -4 }, { -12556, 10, -4 }, { -4287, 10, -4 }, { -5122, 10, -4 }, { 31641, 10, -4 }, { 18035, 10, -4 }, { 1571, 10, -3 }, { 27204, 10, -4 }, { 10633, 10, -4 }, { -32093, 10, -4 }, { -17661, 10, -4 }, { 19803, 10, -4 }, { 5673, 10, -4 }, { 20205, 10, -4 }, { 4617, 10, -4 }, { -40038, 10, -4 }, { -15829, 10, -4 }, { 2145, 10, -3 }, { 26357, 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 "03FE8CD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849749, 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 { 55975, 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 { "11578080 2 15068927255637096844", "12160290 23 18129395807898274269", "12293681 4 18408881828857459423", "12422481 6 17845673480949203178", "12633257 1 18122653745158750483", "12788726 201 18124851526519491127", "13135754 10 18340221690994053734", "13965767 371 17202227182026662379", "14955137 171 17689722278329678872", "17138139 8 16908285848091788301", "17980427 23 14189012362134577331", "1813 80 18199759196636290038", "20101258 96 18413101763043624008", "20587220 17 16266606374598139961", "20739085 24 18197790009854937024", "21041028 32 18339080496434421836", "21049683 118 17479134636927144041", "22182313 1 17559967524124816318", "23419403 2 17823131409573521132", "283562 15 18198599126117710094", "3380486 145 17911211108673592868", "350125 39 18201986751877040936", "484985 159 18041554733170804098", "513202 73 18269846337062817766", "621550 5 17750509766350021703", "7097593 13 17981052130325663579", "81228 2 18195219201256125524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5332, 10, -1 }, { 901, 10, -2 }, { 468, 10, -2 }, { 22, 10, -1 }, { 1298, 10, -2 }, { 509, 10, -2 }, { -11, 10, -1 }, { -833, 10, -2 }, { 531, 10, -2 }, { -599, 10, -2 }, { 14, 10, -1 }, { -26, 10, -1 }, { -1, 10, 0 }, { 64, 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 { 1176927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2895, 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 { 1, 40, 34, 6, 7, 37, 24, 11, 20, 9, 12, 39, 16, 41, 27, 35, 10, 29, 15, 8, 26, 13, 2, 25, 32, 38, 33, 21, 31, 30, 19, 5, 18, 36, 28, 23, 4, 14, 17, 22, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "11 0.31", "12 0.37", "13 -0.15", "14 0.54", "15 0.31", "17 -0.3", "18 0.28", "19 0.72", "2 -0.68", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.26", "25 0.16", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.87", "30 0.15", "31 0.15", "32 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "5 0.31", "6 -0.71", "7 -0.62", "8 -0.62" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 7 acceptor", "3 4 6 14 cation", "4 3 7 8 19 cation", "5 5 6 10 14 17 rings", "6 16 22 23 26 27 28 rings", "6 4 9 10 11 13 14 rings", "6 7 8 15 19 21 25 rings" } } }, count { heavy-atom 28, 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 3 } } }