PC-Compounds ::= { { id { id cid 10770 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 13, 13, 4, 10, 31, 5, 6, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 9, 27, 28, 29, 30, 11, 32, 33, 12, 34, 35, 36, 37, 14, 15, 16, 17, 38, 18, 39, 19, 40, 19, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 10, bottom 12, below 34, parity any, type tetrahedral } }, 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 }, conformers { { x { { 14189, 10, -4 }, { 1602, 10, -3 }, { -22268, 10, -4 }, { -30487, 10, -4 }, { -29244, 10, -4 }, { -4507, 10, -3 }, { -38302, 10, -4 }, { -54106, 10, -4 }, { -52816, 10, -4 }, { -8288, 10, -4 }, { 67, 10, -3 }, { -2822, 10, -4 }, { 1923, 10, -3 }, { 29452, 10, -4 }, { 3978, 10, -3 }, { 28309, 10, -4 }, { 49386, 10, -4 }, { 37916, 10, -4 }, { 48454, 10, -4 }, { -27002, 10, -4 }, { -31802, 10, -4 }, { -19109, 10, -4 }, { -45875, 10, -4 }, { -48674, 10, -4 }, { -3768, 10, -3 }, { -3477, 10, -3 }, { -51493, 10, -4 }, { -64528, 10, -4 }, { -5889, 10, -3 }, { -56802, 10, -4 }, { -23222, 10, -4 }, { -6692, 10, -4 }, { -5043, 10, -4 }, { -2, 10, -4 }, { 4281, 10, -4 }, { -2093, 10, -4 }, { -12901, 10, -4 }, { 40631, 10, -4 }, { 20133, 10, -4 }, { 57595, 10, -4 }, { 37176, 10, -4 }, { 5593, 10, -3 } }, y { { -15888, 10, -4 }, { -12952, 10, -4 }, { -12292, 10, -4 }, { -774, 10, -4 }, { 10125, 10, -4 }, { -5134, 10, -4 }, { 2203, 10, -3 }, { 6791, 10, -4 }, { 17716, 10, -4 }, { -8465, 10, -4 }, { -20399, 10, -4 }, { -26881, 10, -4 }, { -10244, 10, -4 }, { -26, 10, -4 }, { 2275, 10, -4 }, { 6847, 10, -4 }, { 11872, 10, -4 }, { 16444, 10, -4 }, { 18956, 10, -4 }, { 3251, 10, -4 }, { 6107, 10, -4 }, { 14202, 10, -4 }, { -12463, 10, -4 }, { -10086, 10, -4 }, { 29358, 10, -4 }, { 27041, 10, -4 }, { 10897, 10, -4 }, { 3457, 10, -4 }, { 2637, 10, -3 }, { 14042, 10, -4 }, { -19576, 10, -4 }, { -1221, 10, -4 }, { -3607, 10, -4 }, { -28072, 10, -4 }, { -34901, 10, -4 }, { -19631, 10, -4 }, { -3113, 10, -3 }, { -32, 10, -2 }, { 5186, 10, -4 }, { 13824, 10, -4 }, { 21985, 10, -4 }, { 26432, 10, -4 } }, z { { -5152, 10, -4 }, { 17606, 10, -4 }, { 307, 10, -4 }, { 3969, 10, -4 }, { -6737, 10, -4 }, { 575, 10, -3 }, { -3636, 10, -4 }, { 884, 10, -3 }, { -1736, 10, -4 }, { -943, 10, -4 }, { -4351, 10, -4 }, { -17688, 10, -4 }, { 6138, 10, -4 }, { 274, 10, -3 }, { 11596, 10, -4 }, { -917, 10, -3 }, { 8404, 10, -4 }, { -12362, 10, -4 }, { -3574, 10, -4 }, { 13581, 10, -4 }, { -16629, 10, -4 }, { -7366, 10, -4 }, { 13873, 10, -4 }, { -3366, 10, -4 }, { -11763, 10, -4 }, { 5462, 10, -4 }, { 18671, 10, -4 }, { 944, 10, -3 }, { 1143, 10, -4 }, { -11273, 10, -4 }, { 7378, 10, -4 }, { -8994, 10, -4 }, { 8318, 10, -4 }, { 3473, 10, -4 }, { -19983, 10, -4 }, { -25872, 10, -4 }, { -17649, 10, -4 }, { 20935, 10, -4 }, { -1612, 10, -3 }, { 15241, 10, -4 }, { -21675, 10, -4 }, { -6057, 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 "00002A1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 340289, 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 { 25372, 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 { "10498660 4 18060138747369722345", "10670039 82 18271540697360847484", "11552529 35 16952820724802871818", "12363563 72 11314310520726822791", "12403259 118 18261105300919843769", "12555020 224 10015580568007090161", "12596602 18 16732703882726735217", "12633257 1 15864354691907353284", "12892183 10 17458626679558701091", "12978246 48 18335706065269123157", "13583140 156 17168688765985803911", "14123255 52 18341330067349808990", "14123256 34 8430315774687768737", "1420 369 7853857186963167369", "14251764 30 12318872817644770509", "14251764 38 18049156662524515397", "14341114 328 17821450183322191169", "14576447 43 11383838181986425240", "14774955 27 18410569561852257149", "15183329 4 12175633845603929867", "15188451 53 15141254277748011169", "15342168 16 18341612586330626935", "15342816 4 10375602516316762104", "15961568 22 18261398832139247949", "1601671 61 18412545413906252032", "17834072 32 18341331179662280308", "1798214 20 10807938158621307864", "1798214 55 18343301465770488348", "18222031 100 12757152385100960755", "18785283 64 18267021657115161966", "19784866 240 9151178666290026039", "20369508 70 7925615697006624231", "20403669 9 8286201660517098225", "20645477 56 17987804153969657102", "20715895 44 17756132398532942869", "20832881 197 8718825388770732695", "21452121 103 18409166571924668918", "21503847 285 18114464474837721146", "21756936 100 18116436036857268602", "23403322 49 9511458927266680953", "23559900 14 18050852113749363711", "2838139 119 18341043094915588900", "3057174 1 17632577115375152511", "314173 85 12324236157121765383", "3472631 163 18200594834069082996", "351380 3 8935003672046961176", "38570 142 17024617674988159844", "465052 167 8214134179475030593", "474144 1 17241631556862738557", "4921388 177 15625932192794400013", "5104073 3 18042413439541987065", "7808743 9 18340204219114643968", "7970288 3 8070034367240189288", "960060 61 13326855543488299824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1249, 10, -2 }, { 254, 10, -2 }, { 13, 10, -1 }, { 501, 10, -2 }, { 61, 10, -2 }, { -3, 10, -2 }, { -987, 10, -2 }, { 208, 10, -2 }, { 28, 10, -2 }, { -102, 10, -2 }, { -76, 10, -2 }, { 36, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 767596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2144, 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, 124, 91, 53, 33, 85, 52, 46, 96, 101, 4, 123, 67, 105, 58, 131, 113, 89, 73, 74, 80, 72, 122, 10, 108, 55, 65, 126, 115, 77, 69, 130, 81, 17, 116, 87, 44, 26, 132, 90, 94, 92, 129, 25, 114, 135, 2, 54, 121, 106, 12, 28, 111, 68, 66, 6, 31, 24, 82, 23, 70, 117, 104, 43, 49, 107, 97, 112, 57, 99, 50, 109, 45, 136, 86, 3, 35, 102, 8, 60, 125, 59, 63, 34, 83, 93, 7, 64, 88, 9, 27, 56, 51, 32, 78, 15, 98, 16, 37, 128, 47, 30, 22, 38, 29, 71, 14, 39, 133, 48, 79, 95, 134, 118, 120, 119, 110, 19, 36, 5, 11, 76, 61, 21, 20, 18, 41, 40, 84, 100, 62, 127, 75, 103, 42, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.43", "10 0.27", "11 0.28", "13 0.63", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.9", "31 0.36", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.15" } }, { 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 { 72, 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }