PC-Compounds ::= { { id { id cid 70312761 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24 }, aid2 { 13, 21, 24, 23, 24, 8, 9, 13, 7, 8, 10, 25, 7, 9, 11, 26, 27, 28, 29, 30, 12, 14, 31, 32, 15, 33, 34, 16, 17, 18, 35, 36, 37, 38, 39, 40, 18, 41, 19, 20, 42, 21, 43, 22, 44, 23, 23, 45, 46, 47 }, order { double, 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, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 8, bottom 10, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 7, top 9, bottom 11, below 26, 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 { { -35883, 10, -4 }, { 43588, 10, -4 }, { 5332, 10, -3 }, { -22632, 10, -4 }, { -33322, 10, -4 }, { -8519, 10, -4 }, { -19778, 10, -4 }, { -34388, 10, -4 }, { -9742, 10, -4 }, { -44692, 10, -4 }, { -7739, 10, -4 }, { 1081, 10, -4 }, { -24892, 10, -4 }, { -58233, 10, -4 }, { -6389, 10, -4 }, { -901, 10, -4 }, { 14914, 10, -4 }, { -12989, 10, -4 }, { 22197, 10, -4 }, { 20594, 10, -4 }, { 35039, 10, -4 }, { 3362, 10, -3 }, { 40597, 10, -4 }, { 55148, 10, -4 }, { -34181, 10, -4 }, { 738, 10, -4 }, { -18966, 10, -4 }, { -18839, 10, -4 }, { -42799, 10, -4 }, { -36658, 10, -4 }, { -43763, 10, -4 }, { -44102, 10, -4 }, { -16421, 10, -4 }, { 924, 10, -4 }, { -6046, 10, -3 }, { -66103, 10, -4 }, { -58893, 10, -4 }, { 1322, 10, -4 }, { -35, 10, -2 }, { -15828, 10, -4 }, { 7838, 10, -4 }, { -14369, 10, -4 }, { 17982, 10, -4 }, { 15005, 10, -4 }, { 38051, 10, -4 }, { 57413, 10, -4 }, { 63672, 10, -4 } }, y { { 28739, 10, -4 }, { -1841, 10, -4 }, { -7872, 10, -4 }, { 9395, 10, -4 }, { -1369, 10, -3 }, { -11493, 10, -4 }, { -18211, 10, -4 }, { 143, 10, -3 }, { 3757, 10, -4 }, { -20708, 10, -4 }, { -17204, 10, -4 }, { 11894, 10, -4 }, { 23264, 10, -4 }, { -16264, 10, -4 }, { -3227, 10, -3 }, { 26227, 10, -4 }, { 6622, 10, -4 }, { 31806, 10, -4 }, { 518, 10, -3 }, { 3104, 10, -4 }, { 225, 10, -4 }, { -1894, 10, -4 }, { -3218, 10, -4 }, { -6976, 10, -4 }, { -16266, 10, -4 }, { -14229, 10, -4 }, { -29121, 10, -4 }, { -15271, 10, -4 }, { 5096, 10, -4 }, { 4079, 10, -4 }, { -31552, 10, -4 }, { -18798, 10, -4 }, { -14353, 10, -4 }, { -13217, 10, -4 }, { -5901, 10, -4 }, { -22482, 10, -4 }, { -17268, 10, -4 }, { -35565, 10, -4 }, { -35859, 10, -4 }, { -37234, 10, -4 }, { 32533, 10, -4 }, { 42516, 10, -4 }, { 7835, 10, -4 }, { 4421, 10, -4 }, { -4575, 10, -4 }, { -16973, 10, -4 }, { -394, 10, -4 } }, z { { 292, 10, -4 }, { 18776, 10, -4 }, { -2429, 10, -4 }, { 232, 10, -4 }, { 2414, 10, -4 }, { -268, 10, -4 }, { 7654, 10, -4 }, { 39, 10, -2 }, { -673, 10, -4 }, { 9824, 10, -4 }, { -14532, 10, -4 }, { -202, 10, -3 }, { -665, 10, -4 }, { 4647, 10, -4 }, { -14282, 10, -4 }, { -3117, 10, -4 }, { -2495, 10, -4 }, { -2699, 10, -4 }, { 9339, 10, -4 }, { -14867, 10, -4 }, { 839, 10, -3 }, { -15548, 10, -4 }, { -3719, 10, -4 }, { 11847, 10, -4 }, { -8207, 10, -4 }, { 4958, 10, -4 }, { 7689, 10, -4 }, { 1821, 10, -3 }, { -2116, 10, -4 }, { 14321, 10, -4 }, { 8461, 10, -4 }, { 20606, 10, -4 }, { -20579, 10, -4 }, { -19829, 10, -4 }, { 7354, 10, -4 }, { 9046, 10, -4 }, { -6235, 10, -4 }, { -7244, 10, -4 }, { -24225, 10, -4 }, { -11847, 10, -4 }, { -447, 10, -3 }, { -3584, 10, -4 }, { 18981, 10, -4 }, { -24105, 10, -4 }, { -25071, 10, -4 }, { 1573, 10, -3 }, { 13888, 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 "0430E33900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 673167, 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 { 45849, 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 { "10319926 262 18267847425492434850", "12236239 1 17676490536272943452", "12403259 415 17846785083273673836", "12422481 6 18198086732392933979", "12553582 1 18268149936406947870", "12633257 1 18190760785143606187", "12788726 201 18261409878409465136", "13004483 165 18337386157590239557", "13052359 8 18189050911334070813", "13140716 1 18053945331625560043", "13583140 156 17987783139021407242", "13726171 33 18122661389721138804", "13862211 1 18337954597271708779", "14178342 30 18200049334667934217", "14420673 8 17905040353710310114", "15042514 8 18335985276976903633", "15885798 251 18337112375174015851", "16728300 4 18042389266923524979", "16752209 62 18408042909542696279", "18222031 100 18269282420862547759", "19141452 34 17917149523715382967", "19784866 240 17168139044574001626", "200 152 16153426130151097532", "20028762 73 17916589890052072039", "20554085 129 17768781218462720177", "20905425 154 18268157448299655527", "21033648 29 17774426222902153344", "22182313 1 18129676196601420855", "229495 10 14116694011788726145", "23402539 116 18412541029361502983", "23419403 2 15479250796008035279", "23557571 272 18341901761656197728", "23559900 14 18126294052032554454", "23598291 2 17749404658532885548", "23845131 108 17550123467683765169", "2748010 2 18199767855211386879", "3004659 81 17749107824536813426", "335352 9 18335703858620504701", "463206 1 18042966660667327131", "465052 167 18190474942158878883", "5104073 3 18412537700688373056", "5265222 85 18343029904776114526", "57527293 21 17916004937106909866", "59554788 191 18408044018077211109", "59755656 215 18337391526884850775", "602551 16 18410855435033533008", "7970288 3 18262236745598681531", "8863177 126 17317905881874112747", "9862522 239 18340197475968321799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 1022, 10, -2 }, { 318, 10, -2 }, { 133, 10, -2 }, { 407, 10, -2 }, { 146, 10, -2 }, { -1, 10, -1 }, { -492, 10, -2 }, { 392, 10, -2 }, { -392, 10, -2 }, { -7, 10, -1 }, { 122, 10, -2 }, { -62, 10, -2 }, { 27, 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 { 1027007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 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, 2, 4, 11, 9, 3, 8, 6, 10, 7, 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 { "23", "1 -0.57", "12 -0.03", "13 0.62", "16 -0.15", "17 0.03", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.56", "3 -0.36", "4 -0.47", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "6 0.14", "8 0.3", "9 -0.03" } }, { 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 { 44, 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 1 acceptor", "1 14 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 2 3 21 23 24 rings", "6 17 19 20 21 22 23 rings", "6 4 5 6 7 8 9 rings", "6 4 9 12 13 16 18 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }