PC-Compound ::= { id { id cid 8866832 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 23 }, aid2 { 7, 11, 20, 40, 20, 7, 12, 6, 7, 9, 8, 24, 25, 20, 26, 27, 10, 28, 13, 14, 12, 16, 17, 18, 29, 19, 30, 18, 19, 23, 21, 31, 22, 32, 33, 34, 22, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 9, rtop 10, rbottom 28, parity same, 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 }, conformers { { x { { -22805, 10, -4 }, { 16111, 10, -4 }, { 19045, 10, -4 }, { -22006, 10, -4 }, { -479, 10, -4 }, { 6562, 10, -4 }, { -14865, 10, -4 }, { 8822, 10, -4 }, { 718, 10, -3 }, { 21465, 10, -4 }, { -37813, 10, -4 }, { -35365, 10, -4 }, { 28507, 10, -4 }, { 28883, 10, -4 }, { 49614, 10, -4 }, { -50817, 10, -4 }, { -46336, 10, -4 }, { 42452, 10, -4 }, { 42829, 10, -4 }, { 15297, 10, -4 }, { -61497, 10, -4 }, { -59308, 10, -4 }, { 64524, 10, -4 }, { 16034, 10, -4 }, { 364, 10, -4 }, { 15237, 10, -4 }, { -819, 10, -4 }, { 2458, 10, -4 }, { 23106, 10, -4 }, { 23779, 10, -4 }, { -52601, 10, -4 }, { -44741, 10, -4 }, { 47625, 10, -4 }, { 48296, 10, -4 }, { -71643, 10, -4 }, { -67739, 10, -4 }, { 68263, 10, -4 }, { 68427, 10, -4 }, { 68538, 10, -4 }, { 20142, 10, -4 } }, y { { -9295, 10, -4 }, { 43319, 10, -4 }, { 35198, 10, -4 }, { 706, 10, -4 }, { -2051, 10, -4 }, { 10329, 10, -4 }, { -2962, 10, -4 }, { 21275, 10, -4 }, { -12395, 10, -4 }, { -12652, 10, -4 }, { -7098, 10, -4 }, { -1616, 10, -4 }, { -17146, 10, -4 }, { -8425, 10, -4 }, { -13175, 10, -4 }, { -10016, 10, -4 }, { 1031, 10, -4 }, { -17407, 10, -4 }, { -8684, 10, -4 }, { 33675, 10, -4 }, { -7302, 10, -4 }, { -185, 10, -3 }, { -1346, 10, -3 }, { 7913, 10, -4 }, { 14443, 10, -4 }, { 17566, 10, -4 }, { 24221, 10, -4 }, { -21365, 10, -4 }, { -20489, 10, -4 }, { -4906, 10, -4 }, { -14273, 10, -4 }, { 5288, 10, -4 }, { -20911, 10, -4 }, { -5348, 10, -4 }, { -9486, 10, -4 }, { 194, 10, -4 }, { -21545, 10, -4 }, { -3947, 10, -4 }, { -15187, 10, -4 }, { 51559, 10, -4 } }, z { { -14998, 10, -4 }, { 6745, 10, -4 }, { -14304, 10, -4 }, { 8761, 10, -4 }, { -2035, 10, -4 }, { -7564, 10, -4 }, { -1407, 10, -4 }, { 2909, 10, -4 }, { 2171, 10, -4 }, { 2035, 10, -4 }, { -6799, 10, -4 }, { 5828, 10, -4 }, { -9295, 10, -4 }, { 13231, 10, -4 }, { 177, 10, -3 }, { -11221, 10, -4 }, { 14309, 10, -4 }, { -9427, 10, -4 }, { 131, 10, -2 }, { -2776, 10, -4 }, { -2633, 10, -4 }, { 997, 10, -3 }, { 163, 10, -3 }, { -12514, 10, -4 }, { -15658, 10, -4 }, { 10965, 10, -4 }, { 7223, 10, -4 }, { 6131, 10, -4 }, { -18131, 10, -4 }, { 22176, 10, -4 }, { -21048, 10, -4 }, { 24175, 10, -4 }, { -18319, 10, -4 }, { 2188, 10, -3 }, { -5861, 10, -4 }, { 16513, 10, -4 }, { -4745, 10, -4 }, { -2119, 10, -4 }, { 11674, 10, -4 }, { 3268, 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 "00874C1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594654, 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 { 35652, 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 { "10366900 7 17676204654828761315", "12166972 35 18202281416101816273", "12236239 1 18060698399136627515", "12516196 113 18409729539031683154", "12553582 1 18336818710911814162", "12616971 3 18272938254497067195", "12788726 201 18115584821457378042", "13140716 1 18262803003029874091", "13590594 115 18409732824666230161", "13899415 154 18336557070578905436", "14170010 4 18409445929276793889", "14341114 176 16558749005292173466", "14739800 52 17273407498929774649", "14849402 71 18337680835407642681", "14950920 106 18117870822512386473", "14955137 171 18412552002501998510", "15849732 13 17988923349453520167", "15927050 60 17835806670519471004", "167882 2 18191589859633827036", "17980427 23 17561357400710426541", "1813 80 18412547574469565014", "18222031 100 18411132515868705874", "18785283 64 18115874177092642404", "20612939 158 18337109059738916253", "21033648 29 17559375990842163467", "21041028 32 18410293579664477453", "21304253 13 18343582915299538656", "2132832 1 18272936016392475281", "21641784 216 17896337826328405028", "22849341 161 18342184357614390400", "23559900 14 18339636841240007331", "23569943 247 17982740670880671923", "23622692 88 18059853961300313071", "24771293 8 18200867470351108904", "25147074 1 17987230217711309367", "283562 15 18117559527287666290", "314173 85 18340208492480567998", "3411729 13 18189052178349494616", "4073 2 11891634415659898138", "474 4 18267017456684028041", "5104073 3 18337965609847132555", "621550 34 18059849507910129742", "67856867 119 18201153377570395537", "6823239 73 16298671684952551101", "7495541 125 17458632232650857587", "8863177 126 17750249161004842907", "9841814 1 18187637020567969752", "9971528 1 18272651238015636114", "9981440 41 17477473674236584081" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46046, 10, -2 }, { 1363, 10, -2 }, { 312, 10, -2 }, { 134, 10, -2 }, { 611, 10, -2 }, { 602, 10, -2 }, { 0, 10, 0 }, { -831, 10, -2 }, { -207, 10, -2 }, { -409, 10, -2 }, { 67, 10, -2 }, { 4, 10, -1 }, { -5, 10, -2 }, { -75, 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 { 984049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2569, 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, 11, 10, 14, 8, 5, 17, 7, 4, 12, 16, 9, 6, 13, 15, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.08", "10 0.03", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.66", "21 -0.15", "22 -0.15", "23 0.14", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.5", "5 -0.09", "6 0.14", "7 0.33", "8 0.06", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 20 anion", "5 1 4 7 11 12 rings", "6 10 13 14 15 18 19 rings", "6 11 12 16 17 21 22 rings" } } }, count { heavy-atom 23, 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 1 } }