PC-Compounds ::= { { id { id cid 3135024 }, 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, 48, 49, 50, 51 }, element { o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 10, 21, 12, 19, 29, 18, 8, 12, 34, 14, 18, 39, 8, 9, 30, 31, 32, 33, 10, 11, 13, 15, 35, 14, 16, 36, 17, 16, 37, 38, 19, 40, 20, 22, 23, 24, 41, 42, 43, 25, 44, 26, 45, 27, 46, 29, 49, 28, 47, 28, 48, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 12, right 17, rtop 19, rbottom 40, parity any, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 17697, 10, -4 }, { -2163, 10, -4 }, { -39232, 10, -4 }, { 799, 10, -3 }, { 5515, 10, -4 }, { -13692, 10, -4 }, { 28706, 10, -4 }, { 17283, 10, -4 }, { 33391, 10, -4 }, { 27655, 10, -4 }, { 43578, 10, -4 }, { -3338, 10, -4 }, { 32105, 10, -4 }, { -14962, 10, -4 }, { 48028, 10, -4 }, { 42293, 10, -4 }, { -25955, 10, -4 }, { -2231, 10, -4 }, { -37876, 10, -4 }, { -2639, 10, -4 }, { 12409, 10, -4 }, { -49269, 10, -4 }, { 5166, 10, -4 }, { -10823, 10, -4 }, { -58199, 10, -4 }, { 4786, 10, -4 }, { -11202, 10, -4 }, { -3397, 10, -4 }, { -51626, 10, -4 }, { 37129, 10, -4 }, { 25686, 10, -4 }, { 14318, 10, -4 }, { 20476, 10, -4 }, { 3337, 10, -4 }, { 48116, 10, -4 }, { 28115, 10, -4 }, { 55951, 10, -4 }, { 45755, 10, -4 }, { -21798, 10, -4 }, { -25971, 10, -4 }, { 7589, 10, -4 }, { 19985, 10, -4 }, { 4599, 10, -4 }, { -51015, 10, -4 }, { 11578, 10, -4 }, { -16788, 10, -4 }, { 10861, 10, -4 }, { -17509, 10, -4 }, { -68176, 10, -4 }, { -3678, 10, -4 }, { -54244, 10, -4 } }, y { { 11019, 10, -4 }, { 21523, 10, -4 }, { 428, 10, -4 }, { -3483, 10, -4 }, { 24565, 10, -4 }, { -121, 10, -3 }, { 30195, 10, -4 }, { 32196, 10, -4 }, { 15872, 10, -4 }, { 6975, 10, -4 }, { 11561, 10, -4 }, { 19807, 10, -4 }, { -6233, 10, -4 }, { 12285, 10, -4 }, { -1646, 10, -4 }, { -10543, 10, -4 }, { 19414, 10, -4 }, { -8289, 10, -4 }, { 13773, 10, -4 }, { -22851, 10, -4 }, { 1267, 10, -4 }, { 20468, 10, -4 }, { -3169, 10, -3 }, { -27683, 10, -4 }, { 10602, 10, -4 }, { -45359, 10, -4 }, { -41351, 10, -4 }, { -50189, 10, -4 }, { -1419, 10, -4 }, { 36621, 10, -4 }, { 33662, 10, -4 }, { 4274, 10, -3 }, { 29504, 10, -4 }, { 23313, 10, -4 }, { 18382, 10, -4 }, { -13706, 10, -4 }, { -5006, 10, -4 }, { -20829, 10, -4 }, { -6117, 10, -4 }, { 30151, 10, -4 }, { -6965, 10, -4 }, { -224, 10, -3 }, { 6203, 10, -4 }, { 31123, 10, -4 }, { -28121, 10, -4 }, { -21137, 10, -4 }, { -52242, 10, -4 }, { -4511, 10, -3 }, { 12069, 10, -4 }, { -60829, 10, -4 }, { -11642, 10, -4 } }, z { { 21075, 10, -4 }, { -25251, 10, -4 }, { 337, 10, -3 }, { -13617, 10, -4 }, { -3614, 10, -4 }, { -5526, 10, -4 }, { 2842, 10, -4 }, { -7088, 10, -4 }, { 3616, 10, -4 }, { 127, 10, -2 }, { -4882, 10, -4 }, { -13136, 10, -4 }, { 13283, 10, -4 }, { -7365, 10, -4 }, { -4296, 10, -4 }, { 4786, 10, -4 }, { -4298, 10, -4 }, { -8785, 10, -4 }, { 1206, 10, -4 }, { -5849, 10, -4 }, { 30036, 10, -4 }, { 5024, 10, -4 }, { -13302, 10, -4 }, { 4362, 10, -4 }, { 9843, 10, -4 }, { -10545, 10, -4 }, { 7119, 10, -4 }, { -335, 10, -4 }, { 8628, 10, -4 }, { -25, 10, -4 }, { 12808, 10, -4 }, { -7254, 10, -4 }, { -17222, 10, -4 }, { 6233, 10, -4 }, { -12022, 10, -4 }, { 20053, 10, -4 }, { -10921, 10, -4 }, { 522, 10, -3 }, { -1907, 10, -4 }, { -6063, 10, -4 }, { 24656, 10, -4 }, { 37126, 10, -4 }, { 35914, 10, -4 }, { 4449, 10, -4 }, { -21318, 10, -4 }, { 10646, 10, -4 }, { -16349, 10, -4 }, { 15123, 10, -4 }, { 13719, 10, -4 }, { 1825, 10, -4 }, { 10931, 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 "002FD63000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81226, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45674, 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 18341616988614063180", "11112662 9 18334572447643029931", "11513181 2 18129105691516137774", "12156800 1 16446486690627037546", "12160290 23 17907260546046936407", "12788726 201 16893723219939113429", "13692114 37 18340214111063227799", "150020 26 17833521541237635282", "16728300 4 17317865985648476466", "17818456 19 17978231887448418487", "19930381 70 18121782720910383478", "20028762 73 18343578569040613775", "20739085 24 18334584503300212365", "22956985 138 17901104114303070547", "23559900 14 17685495343357488471", "463206 1 16462483812054661414", "6442390 28 18412824685532987203", "81228 2 17906696505308796414", "9896288 288 17621039094088779680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 895, 10, -2 }, { 56, 10, -1 }, { 178, 10, -2 }, { 735, 10, -2 }, { 816, 10, -2 }, { 65, 10, -2 }, { -625, 10, -2 }, { 319, 10, -2 }, { 0, 10, 0 }, { -147, 10, -2 }, { -68, 10, -2 }, { -36, 10, -2 }, { 12, 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 { 1212682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 125, 93, 87, 95, 154, 43, 72, 78, 59, 149, 129, 97, 116, 110, 7, 141, 103, 83, 53, 144, 45, 75, 61, 155, 86, 58, 82, 33, 126, 81, 96, 44, 113, 152, 34, 117, 137, 119, 143, 47, 109, 37, 14, 52, 108, 10, 57, 123, 130, 120, 76, 135, 31, 142, 131, 127, 30, 71, 39, 134, 157, 18, 128, 49, 27, 112, 70, 40, 160, 102, 156, 106, 139, 48, 105, 41, 94, 90, 28, 118, 22, 136, 51, 122, 38, 24, 145, 35, 150, 77, 23, 84, 63, 114, 111, 26, 146, 140, 79, 121, 68, 5, 46, 153, 29, 92, 25, 20, 54, 151, 138, 13, 98, 124, 55, 60, 107, 66, 148, 159, 99, 74, 6, 133, 132, 64, 62, 158, 36, 91, 73, 88, 21, 89, 65, 4, 16, 100, 42, 9, 3, 50, 15, 80, 56, 69, 2, 32, 11, 85, 67, 19, 8, 147, 101, 17, 115, 12, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.08", "11 -0.15", "12 0.62", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.11", "18 0.54", "19 0.09", "2 -0.57", "20 0.09", "21 0.28", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.28", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 19 22 25 29 rings", "6 20 23 24 26 27 28 rings", "6 9 10 11 13 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }