PC-Compounds ::= { { id { id cid 13217296 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 18, 11, 19, 12, 20, 16, 6, 16, 22, 8, 9, 21, 13, 14, 15, 23, 24, 25, 26, 27, 28, 11, 12, 13, 14, 29, 30, 17, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 31, right 17, rtop 32, rbottom 16, 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 }, conformers { { x { { 44369, 10, -4 }, { 25116, 10, -4 }, { 36697, 10, -4 }, { -36906, 10, -4 }, { -43203, 10, -4 }, { -57517, 10, -4 }, { 4377, 10, -4 }, { -62408, 10, -4 }, { -64658, 10, -4 }, { 3118, 10, -3 }, { 21511, 10, -4 }, { 27354, 10, -4 }, { 8016, 10, -4 }, { 1386, 10, -3 }, { -9878, 10, -4 }, { -34101, 10, -4 }, { -20035, 10, -4 }, { 48258, 10, -4 }, { 2779, 10, -3 }, { 40179, 10, -4 }, { -59715, 10, -4 }, { -39827, 10, -4 }, { -73213, 10, -4 }, { -60243, 10, -4 }, { -57492, 10, -4 }, { -612, 10, -2 }, { -75481, 10, -4 }, { -62736, 10, -4 }, { 806, 10, -4 }, { 10962, 10, -4 }, { -11872, 10, -4 }, { -1857, 10, -3 }, { 48684, 10, -4 }, { 41582, 10, -4 }, { 58315, 10, -4 }, { 30672, 10, -4 }, { 18836, 10, -4 }, { 36036, 10, -4 }, { 47771, 10, -4 }, { 44339, 10, -4 }, { 31437, 10, -4 } }, y { { -4657, 10, -4 }, { -24503, 10, -4 }, { 21547, 10, -4 }, { 15486, 10, -4 }, { -4129, 10, -4 }, { -2213, 10, -4 }, { 4786, 10, -4 }, { 5653, 10, -4 }, { -15626, 10, -4 }, { -1543, 10, -4 }, { -11564, 10, -4 }, { 11665, 10, -4 }, { -8379, 10, -4 }, { 14851, 10, -4 }, { 8151, 10, -4 }, { 4957, 10, -4 }, { 487, 10, -4 }, { -1056, 10, -3 }, { -32596, 10, -4 }, { 28186, 10, -4 }, { 3634, 10, -4 }, { -12349, 10, -4 }, { 7344, 10, -4 }, { 336, 10, -4 }, { 15426, 10, -4 }, { -21135, 10, -4 }, { -14239, 10, -4 }, { -21906, 10, -4 }, { -16483, 10, -4 }, { 25173, 10, -4 }, { 17633, 10, -4 }, { -8899, 10, -4 }, { -2144, 10, -3 }, { -7742, 10, -4 }, { -6994, 10, -4 }, { -42561, 10, -4 }, { -33502, 10, -4 }, { -28405, 10, -4 }, { 35718, 10, -4 }, { 21103, 10, -4 }, { 33208, 10, -4 } }, z { { 978, 10, -4 }, { 2572, 10, -4 }, { -3674, 10, -4 }, { -8669, 10, -4 }, { 2099, 10, -4 }, { 1393, 10, -4 }, { -3556, 10, -4 }, { 13484, 10, -4 }, { 274, 10, -4 }, { -52, 10, -3 }, { 292, 10, -4 }, { -2861, 10, -4 }, { -1237, 10, -4 }, { -4389, 10, -4 }, { -5173, 10, -4 }, { -3032, 10, -4 }, { -934, 10, -4 }, { 13358, 10, -4 }, { -8862, 10, -4 }, { 8458, 10, -4 }, { -7623, 10, -4 }, { 703, 10, -3 }, { 12945, 10, -4 }, { 22817, 10, -4 }, { 14056, 10, -4 }, { -8541, 10, -4 }, { -624, 10, -4 }, { 9046, 10, -4 }, { -751, 10, -4 }, { -6204, 10, -4 }, { -10113, 10, -4 }, { 4281, 10, -4 }, { 12356, 10, -4 }, { 21577, 10, -4 }, { 15771, 10, -4 }, { -5405, 10, -4 }, { -15092, 10, -4 }, { -14717, 10, -4 }, { 6182, 10, -4 }, { 1569, 10, -3 }, { 12723, 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 "00C9AE1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778801, 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 { 35531, 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 { "10595046 47 18272091626116752785", "10912923 1 17917996079660774467", "114674 6 18188496765562882058", "12107183 9 17766572248632038225", "12236239 1 17918277549846717033", "12596602 18 17846223293267325977", "12616971 3 18130780174762945989", "12730499 353 18338243755385268554", "13073987 5 18341058480284541289", "13140716 1 18337942507001710402", "13167823 11 18413389822326278343", "13533116 47 18341337721266425611", "13955234 65 18413388722445411666", "14252887 29 18340206276398879378", "146900 427 18201157753720298129", "14849402 71 18342173427746185416", "15183329 4 11674870092470293299", "15250474 111 18129933590071555959", "15475509 35 16806146797502582312", "15880784 105 18411706504425921123", "17492 89 18268711619455948703", "17834072 33 18412826910821542015", "17844677 252 18409172082790027829", "17857418 61 18408881846137854095", "17859628 70 18341335496215514166", "18222031 100 15936407853491429453", "19377110 9 18131342047032912593", "20028762 73 18411414020821276771", "20645477 70 18407760322169495086", "21065198 48 18272658931119740873", "21197605 99 18265901439713990835", "21267235 1 18409173181800203318", "21637258 2 15285904812080284752", "23557571 272 17385721362050509549", "23559900 14 18114468945397483841", "239999 70 18040155127845594002", "33824 294 18335138704473277434", "3421961 26 18337954480716618198", "4073 2 18115033012955207595", "4214541 1 18334293124777380141", "42630746 31 18413389847679123414", "4340502 62 18341046436484430896", "465052 167 18041274388308211498", "5104073 3 18335137562318348209", "542803 24 17703795829765332521", "621550 34 18334288790438077516", "8272917 22 18413395327920275638", "9709674 26 18333737892500433419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38313, 10, -2 }, { 1425, 10, -2 }, { 268, 10, -2 }, { 95, 10, -2 }, { 2371, 10, -2 }, { 83, 10, -2 }, { 21, 10, -2 }, { 13, 10, -1 }, { 423, 10, -2 }, { -411, 10, -2 }, { -21, 10, -2 }, { -4, 10, -2 }, { -3, 10, -2 }, { 19, 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 { 779126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 224, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 4, 2, 11, 6, 10, 7, 9, 5, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 0.08", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.62", "17 -0.14", "18 0.28", "19 0.28", "2 -0.36", "20 0.28", "22 0.37", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.73", "6 0.3", "7 0.03" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 8 9 hydrophobe", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 2 } } }