PC-Compounds ::= { { id { id cid 44246365 }, 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 }, element { s, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 16, 14, 22, 25, 8, 11, 12, 9, 13, 16, 9, 11, 32, 14, 16, 39, 10, 26, 27, 10, 14, 28, 29, 15, 30, 31, 17, 33, 34, 19, 35, 36, 18, 37, 38, 20, 21, 40, 41, 42, 22, 43, 23, 44, 24, 24, 45, 46, 47, 48, 49 }, order { double, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -27391, 10, -4 }, { 13976, 10, -4 }, { -26626, 10, -4 }, { 33821, 10, -4 }, { -4594, 10, -4 }, { 15832, 10, -4 }, { -4616, 10, -4 }, { 29374, 10, -4 }, { 868, 10, -3 }, { 15085, 10, -4 }, { 29563, 10, -4 }, { 48202, 10, -4 }, { -1074, 10, -3 }, { 8331, 10, -4 }, { 51701, 10, -4 }, { -11606, 10, -4 }, { -14891, 10, -4 }, { -25182, 10, -4 }, { 66637, 10, -4 }, { -21102, 10, -4 }, { -38775, 10, -4 }, { -30612, 10, -4 }, { -48286, 10, -4 }, { -44206, 10, -4 }, { -12575, 10, -4 }, { 35971, 10, -4 }, { 30174, 10, -4 }, { 30904, 10, -4 }, { 35997, 10, -4 }, { 53888, 10, -4 }, { 51368, 10, -4 }, { 1173, 10, -3 }, { -3793, 10, -4 }, { -19487, 10, -4 }, { 46306, 10, -4 }, { 48746, 10, -4 }, { -18991, 10, -4 }, { -6316, 10, -4 }, { -9547, 10, -4 }, { 72327, 10, -4 }, { 70059, 10, -4 }, { 68942, 10, -4 }, { -10423, 10, -4 }, { -42079, 10, -4 }, { -58868, 10, -4 }, { -51661, 10, -4 }, { -11215, 10, -4 }, { -7752, 10, -4 }, { -7868, 10, -4 } }, y { { 26816, 10, -4 }, { 24649, 10, -4 }, { -19089, 10, -4 }, { -3796, 10, -4 }, { 13152, 10, -4 }, { 1243, 10, -4 }, { 24536, 10, -4 }, { 8263, 10, -4 }, { 8984, 10, -4 }, { 12539, 10, -4 }, { -2813, 10, -4 }, { -5873, 10, -4 }, { 876, 10, -3 }, { 21044, 10, -4 }, { -2048, 10, -3 }, { 21087, 10, -4 }, { -5929, 10, -4 }, { -893, 10, -3 }, { -2296, 10, -3 }, { -1266, 10, -3 }, { -7983, 10, -4 }, { -15442, 10, -4 }, { -10766, 10, -4 }, { -14494, 10, -4 }, { -19858, 10, -4 }, { 16763, 10, -4 }, { 6144, 10, -4 }, { -12525, 10, -4 }, { 4284, 10, -4 }, { 856, 10, -4 }, { -3634, 10, -4 }, { -935, 10, -4 }, { 10724, 10, -4 }, { 14893, 10, -4 }, { -27013, 10, -4 }, { -23415, 10, -4 }, { -8637, 10, -4 }, { -126, 10, -2 }, { 30312, 10, -4 }, { -16849, 10, -4 }, { -20583, 10, -4 }, { -33476, 10, -4 }, { -13332, 10, -4 }, { -5066, 10, -4 }, { -10021, 10, -4 }, { -16646, 10, -4 }, { -22857, 10, -4 }, { -10091, 10, -4 }, { -27582, 10, -4 } }, z { { -2061, 10, -4 }, { 24223, 10, -4 }, { 23377, 10, -4 }, { -18, 10, -3 }, { -998, 10, -3 }, { -16734, 10, -4 }, { 10762, 10, -4 }, { 7029, 10, -4 }, { -7604, 10, -4 }, { 3823, 10, -4 }, { -14214, 10, -4 }, { 1053, 10, -4 }, { -22645, 10, -4 }, { 13932, 10, -4 }, { -1674, 10, -4 }, { -715, 10, -4 }, { -2236, 10, -3 }, { -1174, 10, -3 }, { -239, 10, -4 }, { 1067, 10, -4 }, { -1473, 10, -3 }, { 10886, 10, -4 }, { -4913, 10, -4 }, { 7895, 10, -4 }, { 25739, 10, -4 }, { 4816, 10, -4 }, { 1776, 10, -3 }, { -19089, 10, -4 }, { -19582, 10, -4 }, { -5491, 10, -4 }, { 11328, 10, -4 }, { -25714, 10, -4 }, { -309, 10, -2 }, { -25002, 10, -4 }, { 5293, 10, -4 }, { -11805, 10, -4 }, { -32177, 10, -4 }, { -20936, 10, -4 }, { 17514, 10, -4 }, { -7319, 10, -4 }, { 9884, 10, -4 }, { -2214, 10, -4 }, { 2841, 10, -4 }, { -24663, 10, -4 }, { -7238, 10, -4 }, { 15502, 10, -4 }, { 36182, 10, -4 }, { 24572, 10, -4 }, { 19562, 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 "02A3255D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728285, 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 { 55862, 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 { "10674148 151 17458340806050078564", "11725454 13 10663828468071910260", "12363563 72 18341618147780524975", "12596602 18 16630234892476582766", "12633257 1 17489596709171560967", "12714826 92 18342752805157690412", "12760667 363 18412263909160266742", "13103583 49 17988656228073207835", "13402501 40 18040435490558533746", "13544653 18 18413389852148085972", "13965767 371 15980931387189558115", "14251740 79 17749111062879059354", "14790565 3 17193461033490842057", "14844126 61 17986377907110607614", "16752209 62 17241583148955393527", "17492 54 10231188132049875435", "20101258 96 18130506349756557376", "20739085 24 17346317159103290336", "23175994 123 18334574685320718111", "23559900 14 18114739442453877021", "2838139 119 9727639380150195258", "3027735 51 18262523567756564354", "484985 159 18269551654639412335", "5104073 3 17916571048261665426", "513202 73 17701276737094436542", "9862886 166 17894349978278355242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48668, 10, -2 }, { 1016, 10, -2 }, { 301, 10, -2 }, { 227, 10, -2 }, { 1363, 10, -2 }, { 93, 10, -2 }, { 46, 10, -2 }, { -954, 10, -2 }, { -92, 10, -2 }, { -43, 10, -2 }, { 162, 10, -2 }, { -119, 10, -2 }, { -17, 10, -2 }, { 136, 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 { 1010576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 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 "2012.02.08" }, value ivec { 1, 82, 16, 85, 10, 92, 80, 70, 56, 53, 49, 28, 72, 93, 76, 31, 59, 47, 9, 39, 71, 33, 5, 52, 19, 91, 57, 67, 40, 45, 77, 11, 6, 78, 18, 55, 43, 7, 44, 69, 88, 23, 75, 37, 66, 79, 24, 62, 50, 13, 27, 58, 48, 54, 89, 51, 61, 14, 64, 87, 68, 26, 17, 42, 36, 15, 20, 32, 46, 94, 29, 84, 2, 95, 34, 86, 3, 35, 41, 73, 60, 30, 81, 4, 90, 65, 21, 74, 12, 63, 83, 8, 22, 38, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.38", "10 -0.12", "11 0.64", "12 0.27", "13 0.3", "14 0.62", "16 0.5", "17 0.14", "18 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.36", "32 0.4", "39 0.37", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.47", "6 -0.87", "7 -0.49", "8 0.41", "9 0.21" } }, { 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 { 68, 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 { "11", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 donor", "6 18 20 21 22 23 24 rings", "6 4 6 8 9 10 11 rings", "6 5 7 9 10 14 16 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }