PC-Compounds ::= { { id { id cid 60335635 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 16, 20, 17, 21, 5, 8, 9, 6, 22, 23, 7, 24, 25, 10, 26, 27, 11, 28, 29, 30, 19, 31, 13, 32, 13, 14, 15, 33, 17, 34, 16, 35, 18, 18, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 32, right 13, rtop 33, rbottom 12, parity opposite, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -2126, 10, -3 }, { 48693, 10, -4 }, { 26689, 10, -4 }, { -34444, 10, -4 }, { -36088, 10, -4 }, { -39797, 10, -4 }, { -41332, 10, -4 }, { -22404, 10, -4 }, { -46523, 10, -4 }, { -28536, 10, -4 }, { -10525, 10, -4 }, { 14191, 10, -4 }, { 1708, 10, -4 }, { 14531, 10, -4 }, { 2567, 10, -3 }, { 37488, 10, -4 }, { 26349, 10, -4 }, { 37827, 10, -4 }, { -27264, 10, -4 }, { 60427, 10, -4 }, { 146, 10, -2 }, { -43921, 10, -4 }, { -26944, 10, -4 }, { -32295, 10, -4 }, { -49254, 10, -4 }, { -44085, 10, -4 }, { -4955, 10, -3 }, { -50431, 10, -4 }, { -4448, 10, -3 }, { -53979, 10, -4 }, { -19853, 10, -4 }, { -12173, 10, -4 }, { 2901, 10, -4 }, { 5588, 10, -4 }, { 25525, 10, -4 }, { 46699, 10, -4 }, { -1773, 10, -3 }, { -35622, 10, -4 }, { 68358, 10, -4 }, { 63824, 10, -4 }, { 59029, 10, -4 }, { 16678, 10, -4 }, { 1153, 10, -3 }, { 6647, 10, -4 } }, y { { 31713, 10, -4 }, { 12122, 10, -4 }, { -24018, 10, -4 }, { 14742, 10, -4 }, { 1416, 10, -4 }, { -8583, 10, -4 }, { -22845, 10, -4 }, { 20344, 10, -4 }, { 23072, 10, -4 }, { -27746, 10, -4 }, { 11319, 10, -4 }, { 8762, 10, -4 }, { 16579, 10, -4 }, { -4086, 10, -4 }, { 14207, 10, -4 }, { 6805, 10, -4 }, { -11487, 10, -4 }, { -6042, 10, -4 }, { -31314, 10, -4 }, { 4003, 10, -4 }, { -28963, 10, -4 }, { 1595, 10, -4 }, { -156, 10, -3 }, { -8452, 10, -4 }, { -5595, 10, -4 }, { -29536, 10, -4 }, { -23173, 10, -4 }, { 24194, 10, -4 }, { 32992, 10, -4 }, { 18119, 10, -4 }, { -28483, 10, -4 }, { 696, 10, -4 }, { 27316, 10, -4 }, { -8003, 10, -4 }, { 2421, 10, -3 }, { -12288, 10, -4 }, { -34815, 10, -4 }, { -30797, 10, -4 }, { 9793, 10, -4 }, { 1833, 10, -4 }, { -5091, 10, -4 }, { -39073, 10, -4 }, { -23021, 10, -4 }, { -29869, 10, -4 } }, z { { -8304, 10, -4 }, { 10454, 10, -4 }, { -11638, 10, -4 }, { 1108, 10, -4 }, { 6217, 10, -4 }, { -4692, 10, -4 }, { 689, 10, -4 }, { -3701, 10, -4 }, { 595, 10, -4 }, { 6804, 10, -4 }, { -3198, 10, -4 }, { -1246, 10, -4 }, { -1579, 10, -4 }, { -6669, 10, -4 }, { 4512, 10, -4 }, { 4848, 10, -4 }, { -6332, 10, -4 }, { -574, 10, -4 }, { 19633, 10, -4 }, { 10458, 10, -4 }, { -17382, 10, -4 }, { 139, 10, -2 }, { 11424, 10, -4 }, { -12696, 10, -4 }, { -9379, 10, -4 }, { -7545, 10, -4 }, { 7943, 10, -4 }, { 10751, 10, -4 }, { -3506, 10, -4 }, { -5687, 10, -4 }, { 306, 10, -4 }, { -4308, 10, -4 }, { -312, 10, -4 }, { -11344, 10, -4 }, { 8784, 10, -4 }, { -623, 10, -4 }, { 23437, 10, -4 }, { 26521, 10, -4 }, { 15302, 10, -4 }, { 273, 10, -4 }, { 164, 10, -2 }, { -2104, 10, -3 }, { -26056, 10, -4 }, { -9905, 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 "0398A61300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672908, 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 { 25373, 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 { "10366900 7 17988348317615027553", "10616163 171 18411704322007593023", "11370993 144 17988095378558871377", "11488393 25 17416709972351847046", "11552529 35 17703788154568909071", "11828532 37 17028537554064031523", "12553582 1 18191891095939215167", "12839892 36 18340758321588429386", "12990986 174 18116436027872085323", "13402501 40 18412545435644793435", "13533116 47 17630883812118864201", "13583140 156 17703501160327608153", "13911882 115 18201165420616593030", "15099037 37 18408599292369867696", "15352361 1 18192150610727347611", "17913733 40 17560796650397601546", "17980427 23 17968381242552876340", "19141452 34 18410296878911413197", "20403669 9 18262804102583660867", "20645477 70 17488172687137531500", "20693207 138 18126863606986391638", "21673915 165 18342173388294238207", "221490 88 18271812259610632926", "22182313 1 18201727245552320726", "23402539 116 18114172043014738688", "23557571 272 18410575110580797033", "23559900 14 18341613651319291180", "4073 2 18410012122426149240", "445580 42 17676492804021139755", "474229 33 18342451591059575292", "5104073 3 18271520914682732978", "602551 16 18260829306437330632", "9709674 26 18411986840629785999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1107, 10, -2 }, { 384, 10, -2 }, { 125, 10, -2 }, { 574, 10, -2 }, { 148, 10, -2 }, { -11, 10, -2 }, { -52, 10, -2 }, { -346, 10, -2 }, { -435, 10, -2 }, { 24, 10, -2 }, { 31, 10, -2 }, { 104, 10, -2 }, { 243, 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 { 824941, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2406, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 24, 26, 4, 1, 10, 66, 46, 33, 41, 40, 3, 17, 21, 56, 63, 28, 25, 49, 12, 20, 22, 16, 67, 51, 15, 6, 38, 11, 29, 5, 65, 43, 23, 19, 58, 37, 48, 27, 50, 47, 7, 52, 32, 42, 36, 13, 8, 30, 18, 60, 57, 34, 64, 62, 55, 61, 31, 14, 54, 45, 9, 44, 35, 53, 59, 39 } } } } }, 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 -0.57", "10 -0.29", "11 -0.14", "12 0.03", "13 -0.18", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.3", "2 -0.36", "20 0.28", "21 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.66", "5 0.3", "7 0.14", "8 0.62", "9 0.3" } }, { 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 { 9, 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 { "5", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 12 14 15 16 17 18 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 1 } } }