PC-Compounds ::= { { id { id cid 56177152 }, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 17, 12, 18, 26, 29, 7, 12, 34, 11, 18, 40, 8, 30, 31, 10, 13, 11, 12, 32, 33, 14, 35, 36, 15, 37, 16, 38, 16, 39, 41, 19, 20, 21, 22, 42, 23, 43, 25, 44, 24, 45, 24, 46, 48, 26, 47, 27, 28, 49, 29, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 21, ltop 18, lbottom 44, right 25, rtop 47, rbottom 26, 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, 49, 50, 51 }, conformers { { x { { -22134, 10, -4 }, { -13233, 10, -4 }, { 28156, 10, -4 }, { 46216, 10, -4 }, { -30626, 10, -4 }, { 11808, 10, -4 }, { -39641, 10, -4 }, { -43509, 10, -4 }, { -10812, 10, -4 }, { -3457, 10, -3 }, { 3057, 10, -4 }, { -1805, 10, -3 }, { -56202, 10, -4 }, { -38324, 10, -4 }, { -59958, 10, -4 }, { -51019, 10, -4 }, { -11262, 10, -4 }, { 23714, 10, -4 }, { -11051, 10, -4 }, { -517, 10, -4 }, { 30786, 10, -4 }, { -93, 10, -4 }, { 10439, 10, -4 }, { 10651, 10, -4 }, { 42478, 10, -4 }, { 50274, 10, -4 }, { 62164, 10, -4 }, { 65636, 10, -4 }, { 5562, 10, -3 }, { -35258, 10, -4 }, { -48466, 10, -4 }, { -16959, 10, -4 }, { -10075, 10, -4 }, { -33812, 10, -4 }, { 7414, 10, -4 }, { 2415, 10, -4 }, { -63274, 10, -4 }, { -31527, 10, -4 }, { -69842, 10, -4 }, { 9172, 10, -4 }, { -53952, 10, -4 }, { -19229, 10, -4 }, { -626, 10, -4 }, { 26247, 10, -4 }, { 87, 10, -4 }, { 18818, 10, -4 }, { 46814, 10, -4 }, { 19196, 10, -4 }, { 67702, 10, -4 }, { 74347, 10, -4 }, { 53806, 10, -4 } }, y { { 9972, 10, -4 }, { -22289, 10, -4 }, { -29233, 10, -4 }, { 12066, 10, -4 }, { -19856, 10, -4 }, { -25532, 10, -4 }, { -12664, 10, -4 }, { 675, 10, -4 }, { -31519, 10, -4 }, { 11379, 10, -4 }, { -36376, 10, -4 }, { -24097, 10, -4 }, { 2295, 10, -4 }, { 23706, 10, -4 }, { 14623, 10, -4 }, { 25328, 10, -4 }, { 12201, 10, -4 }, { -22854, 10, -4 }, { 6787, 10, -4 }, { 19862, 10, -4 }, { -11054, 10, -4 }, { 9034, 10, -4 }, { 22109, 10, -4 }, { 16695, 10, -4 }, { -7068, 10, -4 }, { 4481, 10, -4 }, { 9198, 10, -4 }, { 204, 10, -2 }, { 21731, 10, -4 }, { -1137, 10, -3 }, { -19033, 10, -4 }, { -40121, 10, -4 }, { -24838, 10, -4 }, { -22044, 10, -4 }, { -42202, 10, -4 }, { -42912, 10, -4 }, { -5953, 10, -4 }, { 32185, 10, -4 }, { 15887, 10, -4 }, { -19846, 10, -4 }, { 34932, 10, -4 }, { 743, 10, -4 }, { 24095, 10, -4 }, { -5865, 10, -4 }, { 4794, 10, -4 }, { 28054, 10, -4 }, { -12424, 10, -4 }, { 18423, 10, -4 }, { 5136, 10, -4 }, { 26716, 10, -4 }, { 28661, 10, -4 } }, z { { 10208, 10, -4 }, { 16816, 10, -4 }, { -14031, 10, -4 }, { 11293, 10, -4 }, { 1617, 10, -4 }, { 2086, 10, -4 }, { 10316, 10, -4 }, { 4611, 10, -4 }, { -5459, 10, -4 }, { 4821, 10, -4 }, { -1479, 10, -4 }, { 5666, 10, -4 }, { -939, 10, -4 }, { -519, 10, -4 }, { -6279, 10, -4 }, { -6069, 10, -4 }, { 1936, 10, -4 }, { -4542, 10, -4 }, { -10918, 10, -4 }, { 6455, 10, -4 }, { 1202, 10, -4 }, { -19253, 10, -4 }, { -188, 10, -3 }, { -14735, 10, -4 }, { -4022, 10, -4 }, { 773, 10, -4 }, { -4286, 10, -4 }, { 3637, 10, -4 }, { 12971, 10, -4 }, { 20278, 10, -4 }, { 11624, 10, -4 }, { -8359, 10, -4 }, { -14122, 10, -4 }, { -7781, 10, -4 }, { -966, 10, -3 }, { 7291, 10, -4 }, { -1195, 10, -4 }, { -342, 10, -4 }, { -106, 10, -2 }, { 10083, 10, -4 }, { -10206, 10, -4 }, { -14718, 10, -4 }, { 1646, 10, -3 }, { 958, 10, -3 }, { -2925, 10, -3 }, { 1644, 10, -4 }, { -12433, 10, -4 }, { -21212, 10, -4 }, { -12635, 10, -4 }, { 2665, 10, -4 }, { 21055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0359320000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 616351, 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 { 45673, 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 { "10006869 2 18337944598329374334", "10675989 125 17614274469052749477", "10838868 49 15575534904224029564", "10864689 126 18341054039035636564", "11045977 3 18272090526362921576", "11112241 14 17845638369702380512", "11135609 187 18339921516141758129", "11513181 2 18202285801116622830", "12422481 6 18113900485502071404", "13402501 40 18411420622469847170", "13583140 156 18130503119434793729", "14117953 113 18261678086854925284", "14394314 77 18342463613027212089", "144659 39 17242149298010831060", "14787075 74 18130782330783878049", "14840074 17 17967250914439558692", "20511986 3 18114452401199244979", "23559900 14 18265632995413803310", "338550 245 18262242256368100532", "3633792 109 18337946810675537861", "392239 28 18342743966547407802", "4340502 62 18411700967638329820", "469060 322 17241034526971082878", "5047190 48 18334017185517947644", "5265222 85 18193564591207564876", "6004065 56 18338227258843646589", "7064713 232 18335423495570851404" } }, { 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 }, { 1408, 10, -2 }, { 413, 10, -2 }, { 125, 10, -2 }, { 906, 10, -2 }, { 329, 10, -2 }, { 17, 10, -2 }, { -101, 10, -1 }, { -172, 10, -2 }, { 1, 10, -1 }, { 14, 10, -2 }, { 25, 10, -2 }, { -11, 10, -2 }, { 186, 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 { 1200755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 41, 70, 48, 3, 80, 66, 99, 45, 88, 49, 97, 23, 21, 2, 13, 77, 86, 93, 44, 72, 71, 62, 79, 75, 35, 42, 91, 5, 95, 22, 60, 16, 8, 27, 55, 19, 25, 81, 84, 6, 53, 7, 69, 14, 54, 76, 87, 24, 90, 78, 59, 92, 65, 82, 51, 10, 61, 28, 4, 11, 67, 46, 89, 58, 36, 9, 40, 98, 74, 68, 43, 15, 30, 94, 32, 56, 63, 47, 31, 38, 29, 17, 33, 73, 39, 12, 37, 52, 57, 20, 85, 18, 83, 50, 34, 100, 96, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.17", "10 0.08", "11 0.3", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.37", "41 0.15", "42 0.15", "43 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 -0.73", "7 0.44", "8 -0.14", "9 0.06" } }, { 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 { 11, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 4 26 27 28 29 rings", "6 17 19 20 22 23 24 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 29, 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 4 } } }