PC-Compounds ::= { { id { id cid 5362066 }, 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 }, element { cl, cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 14, 16, 13, 6, 7, 28, 6, 8, 22, 23, 24, 25, 9, 10, 11, 26, 27, 12, 13, 14, 15, 29, 30, 31, 16, 32, 17, 18, 19, 33, 20, 20, 34, 21, 35, 21, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 7, ltop 4, lbottom 10, right 9, rtop 12, rbottom 13, parity same, type planar } }, 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 }, conformers { { x { { 2631, 10, -4 }, { -49114, 10, -4 }, { 3748, 10, -4 }, { 14373, 10, -4 }, { 38633, 10, -4 }, { 25922, 10, -4 }, { 1663, 10, -4 }, { 4147, 10, -3 }, { -9166, 10, -4 }, { -86, 10, -4 }, { 54524, 10, -4 }, { -22587, 10, -4 }, { -7212, 10, -4 }, { 213, 10, -4 }, { -2043, 10, -4 }, { -33151, 10, -4 }, { -19562, 10, -4 }, { -149, 10, -3 }, { -3745, 10, -4 }, { -31553, 10, -4 }, { -3468, 10, -4 }, { 37828, 10, -4 }, { 47088, 10, -4 }, { 27044, 10, -4 }, { 2497, 10, -3 }, { 3339, 10, -3 }, { 42041, 10, -4 }, { 15768, 10, -4 }, { 62973, 10, -4 }, { 56384, 10, -4 }, { 54185, 10, -4 }, { -24321, 10, -4 }, { -2276, 10, -4 }, { -18515, 10, -4 }, { -1302, 10, -4 }, { -5283, 10, -4 }, { -40424, 10, -4 }, { -4793, 10, -4 } }, y { { 13361, 10, -4 }, { -5021, 10, -4 }, { -28685, 10, -4 }, { -5182, 10, -4 }, { -487, 10, -3 }, { 3388, 10, -4 }, { -566, 10, -4 }, { -1399, 10, -3 }, { -8454, 10, -4 }, { 14104, 10, -4 }, { -21588, 10, -4 }, { -3155, 10, -4 }, { -23315, 10, -4 }, { 21103, 10, -4 }, { 20563, 10, -4 }, { -11366, 10, -4 }, { -31558, 10, -4 }, { 34947, 10, -4 }, { 34407, 10, -4 }, { -25721, 10, -4 }, { 41598, 10, -4 }, { -10958, 10, -4 }, { 1963, 10, -4 }, { 9684, 10, -4 }, { 9949, 10, -4 }, { -21252, 10, -4 }, { -8, 10, -1 }, { -15177, 10, -4 }, { -14697, 10, -4 }, { -28012, 10, -4 }, { -27923, 10, -4 }, { 7547, 10, -4 }, { 15106, 10, -4 }, { -42342, 10, -4 }, { 40705, 10, -4 }, { 39587, 10, -4 }, { -31934, 10, -4 }, { 52378, 10, -4 } }, z { { -25186, 10, -4 }, { -25, 10, -2 }, { 3071, 10, -4 }, { 3614, 10, -4 }, { 6577, 10, -4 }, { 4795, 10, -4 }, { 2438, 10, -4 }, { -5386, 10, -4 }, { 1498, 10, -4 }, { 203, 10, -3 }, { -3603, 10, -4 }, { 91, 10, -4 }, { 192, 10, -3 }, { -9913, 10, -4 }, { 14135, 10, -4 }, { -825, 10, -4 }, { 829, 10, -4 }, { -9762, 10, -4 }, { 14286, 10, -4 }, { -448, 10, -4 }, { 2339, 10, -4 }, { 15671, 10, -4 }, { 804, 10, -3 }, { -4106, 10, -4 }, { 13526, 10, -4 }, { -6771, 10, -4 }, { -1455, 10, -3 }, { 4431, 10, -4 }, { -2613, 10, -4 }, { -12267, 10, -4 }, { 5318, 10, -4 }, { -25, 10, -3 }, { 23533, 10, -4 }, { 1096, 10, -4 }, { -1898, 10, -3 }, { 23707, 10, -4 }, { -123, 10, -3 }, { 2459, 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 "0051D19200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 552763, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 17691138032879218368", "1100329 8 18341337690959711233", "11640471 11 14792192621456605333", "12788726 201 18262797359411186002", "12954195 1 18125725578503692358", "13004483 165 18411414016805013834", "13132413 78 18340205309894068261", "13134695 92 17987792055068065137", "13140716 1 18409722993617848426", "14022347 108 18333723637451127194", "14863182 85 16460518975800983654", "14866123 147 18053670178708860234", "14955137 171 18336563689039580787", "17980427 23 17274834600745428001", "20510252 161 18340760447634106024", "20600515 1 18272382982985367761", "21285901 2 18130514028567089750", "21330990 113 18337383825575874873", "22149856 69 17109886085981772067", "22907989 373 18263360309522317278", "23366157 5 17611172046137568795", "23419403 2 17631145589843027033", "23557571 272 18341052913353161782", "23558518 356 17975424511950397858", "23559900 14 17836074946497418939", "266924 87 18122900928388627735", "283562 15 18338234839091548402", "3027735 51 18125998265434165278", "3178227 256 18335997449663456811", "350125 39 17834397817571244306", "59755656 520 17765439747212969224", "6443956 14 18339360880521184975", "7364860 26 17763180641153258144", "81228 2 18336553737562867416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42506, 10, -2 }, { 682, 10, -2 }, { 504, 10, -2 }, { 131, 10, -2 }, { 475, 10, -2 }, { 36, 10, -1 }, { -63, 10, -2 }, { -818, 10, -2 }, { -53, 10, -2 }, { -67, 10, -2 }, { 41, 10, -2 }, { 25, 10, -2 }, { 118, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 880871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2437, 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 "2010.05.05" }, value ivec { 1, 7, 8, 9, 4, 5, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.03", "12 -0.15", "13 0.54", "14 0.18", "15 -0.15", "16 0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.14", "20 -0.15", "21 -0.15", "28 0.4", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.87", "6 0.37", "7 0.07", "9 0.01" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 11 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 10 14 15 18 19 21 rings", "6 9 12 13 16 17 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }