PC-Compounds ::= { { id { id cid 17573032 }, 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 }, element { br, cl, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 29 }, aid2 { 18, 26, 12, 14, 13, 22, 9, 10, 7, 23, 28, 28, 45, 46, 29, 30, 30, 47, 48, 13, 18, 17, 15, 31, 32, 20, 21, 17, 19, 23, 33, 19, 34, 24, 35, 25, 36, 27, 37, 38, 39, 26, 40, 26, 41, 42, 43, 44, 29, 30 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 23, rtop 39, rbottom 16, parity opposite, type planar }, planar { left 7, ltop -1, lbottom 6, right 28, rtop 29, rbottom 8, 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, 45, 46, 47, 48 }, conformers { { x { { -23415, 10, -4 }, { -90938, 10, -4 }, { -27004, 10, -4 }, { -7399, 10, -4 }, { 50383, 10, -4 }, { 36685, 10, -4 }, { 49129, 10, -4 }, { 72356, 10, -4 }, { 5394, 10, -3 }, { 49478, 10, -4 }, { 52912, 10, -4 }, { -13898, 10, -4 }, { -4036, 10, -4 }, { -33794, 10, -4 }, { -48061, 10, -4 }, { 13015, 10, -4 }, { 942, 10, -3 }, { -10302, 10, -4 }, { 3155, 10, -4 }, { -51608, 10, -4 }, { -57775, 10, -4 }, { 1366, 10, -4 }, { 27049, 10, -4 }, { -64868, 10, -4 }, { -71034, 10, -4 }, { -74582, 10, -4 }, { -6643, 10, -4 }, { 58831, 10, -4 }, { 55166, 10, -4 }, { 52471, 10, -4 }, { -28891, 10, -4 }, { -33395, 10, -4 }, { 17226, 10, -4 }, { 599, 10, -3 }, { -44121, 10, -4 }, { -55133, 10, -4 }, { 6147, 10, -4 }, { 9044, 10, -4 }, { 29339, 10, -4 }, { -67485, 10, -4 }, { -78496, 10, -4 }, { -11673, 10, -4 }, { -14472, 10, -4 }, { -206, 10, -4 }, { 76007, 10, -4 }, { 79132, 10, -4 }, { 50888, 10, -4 }, { 55251, 10, -4 } }, y { { -36763, 10, -4 }, { 10792, 10, -4 }, { -613, 10, -3 }, { 13144, 10, -4 }, { 232, 10, -2 }, { -1172, 10, -3 }, { -178, 10, -2 }, { -11399, 10, -4 }, { 985, 10, -3 }, { 26193, 10, -4 }, { 12587, 10, -4 }, { -9767, 10, -4 }, { 67, 10, -4 }, { -2814, 10, -4 }, { 583, 10, -4 }, { -168, 10, -2 }, { -3449, 10, -4 }, { -23117, 10, -4 }, { -26634, 10, -4 }, { 1375, 10, -3 }, { -9427, 10, -4 }, { 22918, 10, -4 }, { -20461, 10, -4 }, { 16906, 10, -4 }, { -6271, 10, -4 }, { 6896, 10, -4 }, { 35258, 10, -4 }, { -9203, 10, -4 }, { 4865, 10, -4 }, { 14745, 10, -4 }, { 5747, 10, -4 }, { -11158, 10, -4 }, { 4046, 10, -4 }, { -37038, 10, -4 }, { 2163, 10, -3 }, { -19724, 10, -4 }, { 19355, 10, -4 }, { 25513, 10, -4 }, { -31183, 10, -4 }, { 27208, 10, -4 }, { -14176, 10, -4 }, { 39284, 10, -4 }, { 32804, 10, -4 }, { 43019, 10, -4 }, { -20758, 10, -4 }, { -3867, 10, -4 }, { 1995, 10, -3 }, { 3586, 10, -4 } }, z { { -87, 10, -4 }, { -4792, 10, -4 }, { -4115, 10, -4 }, { -564, 10, -3 }, { -12052, 10, -4 }, { -507, 10, -4 }, { 806, 10, -4 }, { 1145, 10, -4 }, { -14063, 10, -4 }, { 1555, 10, -4 }, { 21045, 10, -4 }, { -3046, 10, -4 }, { -3834, 10, -4 }, { 7969, 10, -4 }, { 4798, 10, -4 }, { -932, 10, -4 }, { -2777, 10, -4 }, { -1202, 10, -4 }, { -144, 10, -4 }, { 1861, 10, -4 }, { 4772, 10, -4 }, { -66, 10, -4 }, { 165, 10, -4 }, { -1099, 10, -4 }, { 1812, 10, -4 }, { -1124, 10, -4 }, { 3506, 10, -4 }, { 154, 10, -4 }, { -1774, 10, -4 }, { 7668, 10, -4 }, { 12783, 10, -4 }, { 15077, 10, -4 }, { -37, 10, -2 }, { 1295, 10, -4 }, { 1824, 10, -4 }, { 7027, 10, -4 }, { 9145, 10, -4 }, { -744, 10, -3 }, { 1616, 10, -4 }, { -3376, 10, -4 }, { 1823, 10, -4 }, { -5349, 10, -4 }, { 10761, 10, -4 }, { 774, 10, -3 }, { 2551, 10, -4 }, { 535, 10, -4 }, { 27734, 10, -4 }, { 25124, 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 "010C24A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9279, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60901, 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 { "10 15 17967818266723785291", "10006869 2 18337664218252826218", "10906281 52 18270698510039669895", "11719270 70 18409730655796857775", "12422481 6 17894634772388618716", "125118 31 18334579018927259213", "12539765 74 17774732965778368119", "12925494 130 18268706289258830560", "13617811 41 18411133645366698289", "14020679 6 17749954482828795643", "14117953 113 18412832361309185942", "1454969 45 18413107243426609799", "14790565 3 18411705344115000137", "14849402 71 18339929307381257417", "15183329 4 15626227935061695272", "15419008 145 18189324681418897760", "15840311 113 18333453140305031157", "15849732 13 18341894078593000703", "16120349 18 18410007737444115349", "18681886 176 18342730824549057171", "21792934 111 18338224986357248688", "23559900 14 18410851050499651899", "24771293 8 18128521846910642224", "249057 3 18343304743764894166", "3178227 256 18335999622906053563", "335352 9 18411704271064234038", "34797466 226 16128660768595802048", "350125 39 18410013196415925292", "4073 2 18040723593117857179", "5104073 3 18261669393973285642", "6009941 240 17313111860472968683", "6328613 192 18411703205558650011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5777, 10, -1 }, { 2185, 10, -2 }, { 357, 10, -2 }, { 91, 10, -2 }, { 1489, 10, -2 }, { 27, 10, -2 }, { 15, 10, -2 }, { -848, 10, -2 }, { 3, 10, -2 }, { -117, 10, -2 }, { 4, 10, -2 }, { -91, 10, -2 }, { -33, 10, -2 }, { 32, 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 { 1210769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3335, 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, 62, 60, 89, 54, 5, 82, 22, 70, 12, 64, 21, 49, 88, 50, 78, 65, 57, 75, 63, 31, 10, 42, 56, 30, 74, 32, 77, 39, 79, 19, 24, 52, 47, 67, 13, 86, 61, 33, 90, 23, 85, 46, 3, 27, 25, 45, 55, 38, 66, 37, 29, 34, 83, 58, 35, 26, 7, 81, 80, 8, 59, 28, 4, 40, 84, 44, 16, 41, 9, 87, 2, 20, 17, 36, 15, 69, 71, 51, 18, 6, 11, 53, 43, 76, 72, 68, 14, 73, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.11", "10 -0.41", "11 -0.88", "12 0.08", "13 0.08", "14 0.42", "15 -0.14", "16 0.09", "17 -0.15", "18 0.11", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.28", "23 0.3", "24 -0.15", "25 -0.15", "26 0.18", "28 0.59", "29 0.2", "3 -0.36", "30 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.06", "4 -0.36", "40 0.15", "41 0.15", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 0.24", "6 -0.45", "7 -0.45", "8 -0.85", "9 -0.41" } }, { 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 { 8, 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 { "12", "1 1 hydrophobe", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 30 cation", "3 7 8 28 cation", "5 5 9 10 29 30 rings", "6 12 13 16 17 18 19 rings", "6 15 20 21 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }