PC-Compounds ::= { { id { id cid 6015748 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, n, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 15, 27, 23, 29, 25, 31, 8, 9, 12, 10, 11, 13, 12, 19, 17, 19, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 15, 16, 17, 18, 20, 21, 45, 22, 23, 46, 26, 24, 47, 24, 48, 25, 49, 25, 50, 28, 51, 52, 53, 54, 30, 55, 56, 57, 58, 32, 33, 59, 60, 61, 34, 62, 35, 63, 36, 64, 36, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 26, ltop 19, lbottom 51, right 28, rtop 55, rbottom 30, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 38114, 10, -4 }, { -54059, 10, -4 }, { -67648, 10, -4 }, { -4917, 10, -4 }, { 22169, 10, -4 }, { -5544, 10, -4 }, { -26463, 10, -4 }, { -1184, 10, -4 }, { 3466, 10, -4 }, { 13231, 10, -4 }, { 18022, 10, -4 }, { -1227, 10, -3 }, { 3588, 10, -3 }, { -26368, 10, -4 }, { 43855, 10, -4 }, { 42346, 10, -4 }, { -3311, 10, -3 }, { -33422, 10, -4 }, { -13044, 10, -4 }, { 57504, 10, -4 }, { 55996, 10, -4 }, { -46987, 10, -4 }, { -47288, 10, -4 }, { 63575, 10, -4 }, { -54074, 10, -4 }, { -5935, 10, -4 }, { 32891, 10, -4 }, { 7525, 10, -4 }, { -56207, 10, -4 }, { 14754, 10, -4 }, { -75171, 10, -4 }, { 7976, 10, -4 }, { 28189, 10, -4 }, { 14819, 10, -4 }, { 35033, 10, -4 }, { 28347, 10, -4 }, { -2062, 10, -4 }, { -7928, 10, -4 }, { 132, 10, -4 }, { 263, 10, -3 }, { 16172, 10, -4 }, { 13797, 10, -4 }, { 19122, 10, -4 }, { 24246, 10, -4 }, { 36818, 10, -4 }, { -28326, 10, -4 }, { 63473, 10, -4 }, { 60732, 10, -4 }, { -52469, 10, -4 }, { 74204, 10, -4 }, { -12387, 10, -4 }, { 28526, 10, -4 }, { 40882, 10, -4 }, { 25061, 10, -4 }, { 13872, 10, -4 }, { -61774, 10, -4 }, { -46647, 10, -4 }, { -62092, 10, -4 }, { -73144, 10, -4 }, { -85797, 10, -4 }, { -72836, 10, -4 }, { -2478, 10, -4 }, { 33535, 10, -4 }, { 9632, 10, -4 }, { 45566, 10, -4 }, { 33679, 10, -4 } }, y { { -36665, 10, -4 }, { -28319, 10, -4 }, { -4189, 10, -4 }, { -15772, 10, -4 }, { -21998, 10, -4 }, { 7874, 10, -4 }, { 19605, 10, -4 }, { -2391, 10, -3 }, { -1826, 10, -3 }, { -20749, 10, -4 }, { -1495, 10, -3 }, { -4031, 10, -4 }, { -23964, 10, -4 }, { -4349, 10, -4 }, { -31306, 10, -4 }, { -18624, 10, -4 }, { 7915, 10, -4 }, { -16509, 10, -4 }, { 1895, 10, -3 }, { -33193, 10, -4 }, { -20511, 10, -4 }, { 7619, 10, -4 }, { -1651, 10, -3 }, { -27795, 10, -4 }, { -4432, 10, -4 }, { 31616, 10, -4 }, { -49885, 10, -4 }, { 33033, 10, -4 }, { -3457, 10, -3 }, { 45872, 10, -4 }, { -3446, 10, -4 }, { 57531, 10, -4 }, { 46035, 10, -4 }, { 69685, 10, -4 }, { 58188, 10, -4 }, { 70013, 10, -4 }, { -34522, 10, -4 }, { -22157, 10, -4 }, { -12333, 10, -4 }, { -28822, 10, -4 }, { -27712, 10, -4 }, { -10544, 10, -4 }, { -4156, 10, -4 }, { -17411, 10, -4 }, { -12772, 10, -4 }, { -26062, 10, -4 }, { -38848, 10, -4 }, { -16282, 10, -4 }, { 16983, 10, -4 }, { -29255, 10, -4 }, { 40301, 10, -4 }, { -52672, 10, -4 }, { -56969, 10, -4 }, { -50321, 10, -4 }, { 24219, 10, -4 }, { -43833, 10, -4 }, { -37028, 10, -4 }, { -28077, 10, -4 }, { -12136, 10, -4 }, { -34, 10, -2 }, { 578, 10, -3 }, { 57727, 10, -4 }, { 36911, 10, -4 }, { 7889, 10, -3 }, { 58445, 10, -4 }, { 79473, 10, -4 } }, z { { 16965, 10, -4 }, { -752, 10, -4 }, { -3083, 10, -4 }, { 2755, 10, -4 }, { -1231, 10, -4 }, { 1546, 10, -4 }, { -798, 10, -4 }, { -8818, 10, -4 }, { 14515, 10, -4 }, { -12856, 10, -4 }, { 11033, 10, -4 }, { 157, 10, -3 }, { -3282, 10, -4 }, { 402, 10, -4 }, { 5825, 10, -4 }, { -14681, 10, -4 }, { -774, 10, -4 }, { 413, 10, -4 }, { 368, 10, -4 }, { 3654, 10, -4 }, { -16853, 10, -4 }, { -1927, 10, -4 }, { -752, 10, -4 }, { -7686, 10, -4 }, { -1923, 10, -4 }, { 334, 10, -4 }, { 15836, 10, -4 }, { 1031, 10, -4 }, { -13395, 10, -4 }, { 801, 10, -4 }, { 901, 10, -3 }, { 3975, 10, -4 }, { -2577, 10, -4 }, { 3763, 10, -4 }, { -2788, 10, -4 }, { 381, 10, -4 }, { -6168, 10, -4 }, { -17281, 10, -4 }, { 23116, 10, -4 }, { 17358, 10, -4 }, { -20803, 10, -4 }, { -16846, 10, -4 }, { 9375, 10, -4 }, { 19684, 10, -4 }, { -21992, 10, -4 }, { 1387, 10, -4 }, { 10757, 10, -4 }, { -25664, 10, -4 }, { -2864, 10, -4 }, { -9371, 10, -4 }, { -628, 10, -4 }, { 25465, 10, -4 }, { 13433, 10, -4 }, { 8199, 10, -4 }, { 169, 10, -3 }, { -11733, 10, -4 }, { -18127, 10, -4 }, { -19953, 10, -4 }, { 1535, 10, -3 }, { 6437, 10, -4 }, { 14418, 10, -4 }, { 6881, 10, -4 }, { -5084, 10, -4 }, { 6282, 10, -4 }, { -5421, 10, -4 }, { 229, 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 "005BCB0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1723435, 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 { 55988, 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 { "10050765 1 18339643473371151495", "10675989 125 18196661906340708704", "11062273 19 18270963552803698853", "11297750 10 18259979341532897269", "11477941 20 18270676455756892022", "12236239 1 17604999113493796551", "12788726 201 17974293122832082546", "13540713 5 18129945719549458903", "13835254 42 18122063105477298658", "13911987 19 17397534317570017245", "14068700 675 18263370196632023572", "14394314 77 18194405485932549171", "14937079 2 18410572860883447609", "15198563 99 18124882248363109596", "15351339 4 18262254287257383660", "15400415 2 17618785099431294301", "15419008 47 17987509322050870978", "15439362 3 18265614467320929337", "15684970 41 18124347997655654283", "15684973 49 16465820202916873291", "15927050 60 17837495515478444207", "15961568 22 18411974755356563280", "21033650 10 17688058335306907774", "21133665 82 17691410029037751940", "21796203 349 18121253967993028019", "21927370 108 18195546812903100211", "23516275 100 18411978084458403680", "23523788 1 16885287689953928251", "23559900 14 18411412939052955291", "3383291 50 16753805993148644553", "3418910 222 18339084792435432722", "3534868 343 18117853105213783174", "4017518 198 17690001558568032908", "469060 322 18126581015165352538", "5171179 24 18408880737788554013", "6058803 2 17465950359409129778", "6669772 16 17908147929239502021", "6673363 416 18339093593114060318", "6700243 42 17771086916221598766", "7808743 9 17402049999008144208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70333, 10, -2 }, { 1442, 10, -2 }, { 1105, 10, -2 }, { 118, 10, -2 }, { 153, 10, -1 }, { 2559, 10, -2 }, { -3, 10, -2 }, { -1677, 10, -2 }, { 201, 10, -2 }, { -1893, 10, -2 }, { -147, 10, -2 }, { -102, 10, -2 }, { -146, 10, -2 }, { -123, 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 { 1530438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3815, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 16, 14, 5, 13, 25, 12, 33, 17, 7, 27, 22, 21, 32, 19, 30, 2, 18, 24, 15, 28, 9, 26, 23, 31, 11, 6, 3, 29, 8, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.08", "16 -0.15", "17 0.31", "18 -0.15", "19 0.65", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "26 -0.18", "27 0.28", "28 -0.18", "29 0.28", "3 -0.36", "30 0.03", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.84", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "55 0.15", "6 -0.62", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 19 cation", "6 13 15 16 20 21 24 rings", "6 14 17 18 22 23 25 rings", "6 30 32 33 34 35 36 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 17 19 rings" } } }, count { heavy-atom 36, 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 } } }