PC-Compounds ::= { { id { id cid 5225796 }, 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 }, element { s, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 6, 9, 12, 27, 27, 7, 9, 29, 7, 16, 17, 11, 14, 15, 10, 11, 29, 30, 19, 20, 21, 22, 27, 19, 31, 20, 32, 25, 33, 26, 34, 23, 24, 28, 35, 36, 23, 37, 24, 38, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, double, triple, single, double, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 9, lbottom 29, right 11, rtop 8, rbottom 30, 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 }, conformers { { x { { 50075, 10, -4 }, { -35977, 10, -4 }, { -35328, 10, -4 }, { 49807, 10, -4 }, { 15051, 10, -4 }, { 65296, 10, -4 }, { 63127, 10, -4 }, { 5369, 10, -4 }, { 42128, 10, -4 }, { 27997, 10, -4 }, { 20068, 10, -4 }, { -22369, 10, -4 }, { -56407, 10, -4 }, { -1443, 10, -4 }, { -1452, 10, -4 }, { 78228, 10, -4 }, { 74313, 10, -4 }, { -83976, 10, -4 }, { -15392, 10, -4 }, { -15401, 10, -4 }, { -63517, 10, -4 }, { -62626, 10, -4 }, { -77454, 10, -4 }, { -76562, 10, -4 }, { 89124, 10, -4 }, { 87214, 10, -4 }, { -41573, 10, -4 }, { -98877, 10, -4 }, { 20556, 10, -4 }, { 24595, 10, -4 }, { 3874, 10, -4 }, { 3858, 10, -4 }, { 79794, 10, -4 }, { 72935, 10, -4 }, { -2076, 10, -3 }, { -20776, 10, -4 }, { -58552, 10, -4 }, { -57077, 10, -4 }, { -8312, 10, -3 }, { -81529, 10, -4 }, { 99217, 10, -4 }, { 95808, 10, -4 }, { -103257, 10, -4 }, { -102616, 10, -4 }, { -102408, 10, -4 } }, y { { 16355, 10, -4 }, { -9343, 10, -4 }, { 13858, 10, -4 }, { -9294, 10, -4 }, { 23864, 10, -4 }, { 8307, 10, -4 }, { -5429, 10, -4 }, { -9861, 10, -4 }, { 1289, 10, -4 }, { 1215, 10, -4 }, { -10055, 10, -4 }, { -9512, 10, -4 }, { 2763, 10, -4 }, { -8587, 10, -4 }, { -10966, 10, -4 }, { 13759, 10, -4 }, { -1399, 10, -3 }, { 1593, 10, -4 }, { -8411, 10, -4 }, { -10789, 10, -4 }, { 13409, 10, -4 }, { -845, 10, -3 }, { 12817, 10, -4 }, { -9041, 10, -4 }, { 5066, 10, -4 }, { -8632, 10, -4 }, { 3395, 10, -4 }, { 962, 10, -4 }, { 13707, 10, -4 }, { -1988, 10, -3 }, { -7729, 10, -4 }, { -11976, 10, -4 }, { 24443, 10, -4 }, { -24707, 10, -4 }, { -7421, 10, -4 }, { -11659, 10, -4 }, { 22185, 10, -4 }, { -16794, 10, -4 }, { 21153, 10, -4 }, { -17835, 10, -4 }, { 9081, 10, -4 }, { -1524, 10, -3 }, { 1095, 10, -3 }, { -5038, 10, -4 }, { -3485, 10, -4 } }, z { { -1756, 10, -4 }, { 939, 10, -4 }, { -1228, 10, -4 }, { 95, 10, -3 }, { -2681, 10, -4 }, { -84, 10, -3 }, { 606, 10, -4 }, { 974, 10, -4 }, { -197, 10, -4 }, { -242, 10, -4 }, { 984, 10, -4 }, { 948, 10, -4 }, { -246, 10, -4 }, { 12989, 10, -4 }, { -11053, 10, -4 }, { -1356, 10, -4 }, { 1569, 10, -4 }, { -152, 10, -4 }, { 12976, 10, -4 }, { -11066, 10, -4 }, { 4902, 10, -4 }, { -535, 10, -3 }, { 495, 10, -3 }, { -5302, 10, -4 }, { -383, 10, -4 }, { 1063, 10, -4 }, { -317, 10, -4 }, { -89, 10, -4 }, { -159, 10, -3 }, { 2075, 10, -4 }, { 22429, 10, -4 }, { -20483, 10, -4 }, { -2481, 10, -4 }, { 2699, 10, -4 }, { 22371, 10, -4 }, { -2047, 10, -3 }, { 8934, 10, -4 }, { -9531, 10, -4 }, { 9014, 10, -4 }, { -9314, 10, -4 }, { -76, 10, -3 }, { 1805, 10, -4 }, { -1104, 10, -4 }, { -8455, 10, -4 }, { 9269, 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 "004FBD4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924486, 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 { 35595, 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 14562528483597849355", "10050765 1 18051976917842842628", "10165383 225 16950281810577731002", "10299344 5 18411981364403935284", "106641 1 15213303036600211059", "10670039 82 18272649018441223849", "11135609 127 18339923848794400180", "11315181 36 18413108356493104491", "11408170 108 16773525357328163734", "12082328 90 16486980553295874329", "12522641 33 18413388718072011671", "13540713 5 15359695407647069779", "13914758 101 18272655632146832328", "14118638 360 15195017006783740359", "14123256 10 12103846756758485700", "14150022 121 13984931901872173327", "14251764 18 18409167718691324180", "14251764 46 17489587861370151951", "14294032 229 16844466929298201417", "14359421 15 15865180280593567450", "14849402 71 18334015025175796989", "15131766 46 16985445442982433760", "15183329 4 18410855455938702992", "15301273 46 15574711374335957890", "15347591 1 18121221141341562922", "15461852 350 17489305325868958959", "15840311 113 18260269681353547436", "15849732 13 18131350821498072348", "16120349 18 18410291441456163436", "19611394 137 18116727390506908107", "20105231 36 14273735136534767096", "21150785 3 17846499235925550570", "21792934 111 18412256252051138984", "22224240 67 16732984232421741491", "232437 2 18411700984675734926", "23576562 1 17130972326404069873", "249057 3 15195278750617123249", "2838139 119 18411979170066407653", "3092352 35 18413668015721647703", "335352 9 18408044026671880996", "335507 130 17846498175939125663", "33684 2 18343019986461984539", "3633792 109 17775013345337944566", "395649 100 18336825394862498447", "4073 2 18113904909097620146", "4325135 7 18341892992382655101", "437795 83 18338786803379132781", "5758199 1 17967250892996507299", "58902169 19 18271801379936077269", "5969126 39 13254803416996741243", "59755656 520 17894625980865545635", "6691757 9 16630255795713271031", "67123 10 18412262844034432695", "99344 41 18273215292118986055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57896, 10, -2 }, { 3197, 10, -2 }, { 167, 10, -2 }, { 86, 10, -2 }, { 1026, 10, -2 }, { 55, 10, -2 }, { -6, 10, -2 }, { 412, 10, -2 }, { 26, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 39, 10, -2 }, { -18, 10, -2 }, { -83, 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 { 1269586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3124, 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, 81, 66, 54, 61, 96, 62, 75, 85, 5, 88, 56, 82, 42, 19, 90, 77, 28, 63, 73, 59, 30, 34, 80, 86, 89, 78, 41, 48, 95, 65, 31, 92, 45, 91, 67, 20, 57, 55, 71, 83, 72, 52, 74, 9, 68, 53, 22, 51, 87, 50, 94, 93, 39, 24, 70, 69, 4, 49, 60, 47, 7, 15, 3, 38, 27, 29, 58, 84, 2, 36, 21, 8, 33, 32, 13, 25, 43, 79, 35, 6, 64, 44, 14, 12, 40, 46, 26, 37, 11, 10, 16, 17, 18, 76, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.11", "11 -0.18", "12 0.08", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.63", "28 0.14", "29 0.49", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.56", "6 0.04", "7 0.23", "8 0.03", "9 0.33" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 6 7 9 rings", "6 13 18 21 22 23 24 rings", "6 6 7 16 17 25 26 rings", "6 8 12 14 15 19 20 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 1 } } }