PC-Compounds ::= { { id { id cid 5309201 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 25, 17, 26, 8, 9, 12, 10, 11, 13, 15, 17, 50, 20, 26, 54, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 39, 40, 16, 41, 42, 15, 43, 44, 45, 46, 47, 48, 49, 18, 19, 21, 20, 51, 22, 23, 52, 23, 53, 25, 26, 27, 28, 29, 55, 30, 56, 30, 57, 58 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -42655, 10, -4 }, { 5667, 10, -4 }, { -64089, 10, -4 }, { 53191, 10, -4 }, { 6436, 10, -3 }, { 15481, 10, -4 }, { -42297, 10, -4 }, { 48566, 10, -4 }, { 5788, 10, -3 }, { 59652, 10, -4 }, { 68974, 10, -4 }, { 42604, 10, -4 }, { 74958, 10, -4 }, { 38609, 10, -4 }, { 27682, 10, -4 }, { 70155, 10, -4 }, { 5127, 10, -4 }, { -6417, 10, -4 }, { -18924, 10, -4 }, { -30168, 10, -4 }, { -5028, 10, -4 }, { -28825, 10, -4 }, { -16185, 10, -4 }, { -53487, 10, -4 }, { -48982, 10, -4 }, { -53737, 10, -4 }, { -58642, 10, -4 }, { -49631, 10, -4 }, { -59173, 10, -4 }, { -54666, 10, -4 }, { 39646, 10, -4 }, { 46053, 10, -4 }, { 49604, 10, -4 }, { 61907, 10, -4 }, { 67919, 10, -4 }, { 55273, 10, -4 }, { 71844, 10, -4 }, { 77839, 10, -4 }, { 3391, 10, -3 }, { 46221, 10, -4 }, { 83895, 10, -4 }, { 77939, 10, -4 }, { 34656, 10, -4 }, { 47361, 10, -4 }, { 25477, 10, -4 }, { 31012, 10, -4 }, { 77367, 10, -4 }, { 60501, 10, -4 }, { 69366, 10, -4 }, { 1446, 10, -3 }, { -1999, 10, -3 }, { 4538, 10, -4 }, { -14894, 10, -4 }, { -42474, 10, -4 }, { -6224, 10, -3 }, { -46211, 10, -4 }, { -63127, 10, -4 }, { -5509, 10, -3 } }, y { { -1533, 10, -4 }, { 25761, 10, -4 }, { 10043, 10, -4 }, { 5926, 10, -4 }, { -20584, 10, -4 }, { 27598, 10, -4 }, { 13655, 10, -4 }, { -3188, 10, -4 }, { -1676, 10, -4 }, { -1299, 10, -3 }, { -11469, 10, -4 }, { 15256, 10, -4 }, { -29899, 10, -4 }, { 23892, 10, -4 }, { 33958, 10, -4 }, { -39623, 10, -4 }, { 23861, 10, -4 }, { 17327, 10, -4 }, { 18301, 10, -4 }, { 11877, 10, -4 }, { 10131, 10, -4 }, { 4973, 10, -4 }, { 4094, 10, -4 }, { -8302, 10, -4 }, { -1268, 10, -3 }, { 5888, 10, -4 }, { -17585, 10, -4 }, { -26339, 10, -4 }, { -31148, 10, -4 }, { -35527, 10, -4 }, { -8743, 10, -4 }, { 2147, 10, -4 }, { -7182, 10, -4 }, { 5194, 10, -4 }, { -7527, 10, -4 }, { -19599, 10, -4 }, { -17222, 10, -4 }, { -5862, 10, -4 }, { 9853, 10, -4 }, { 21867, 10, -4 }, { -24649, 10, -4 }, { -35727, 10, -4 }, { 17882, 10, -4 }, { 29317, 10, -4 }, { 4019, 10, -3 }, { 40571, 10, -4 }, { -47815, 10, -4 }, { -44083, 10, -4 }, { -34973, 10, -4 }, { 26317, 10, -4 }, { 2399, 10, -3 }, { 8856, 10, -4 }, { -1216, 10, -4 }, { 21741, 10, -4 }, { -14377, 10, -4 }, { -30008, 10, -4 }, { -38268, 10, -4 }, { -46079, 10, -4 } }, z { { -21006, 10, -4 }, { 17903, 10, -4 }, { 13112, 10, -4 }, { -3282, 10, -4 }, { -403, 10, -4 }, { -3024, 10, -4 }, { 7299, 10, -4 }, { 7257, 10, -4 }, { -14932, 10, -4 }, { 11245, 10, -4 }, { -10945, 10, -4 }, { -709, 10, -3 }, { 341, 10, -3 }, { 4886, 10, -4 }, { 1398, 10, -4 }, { 1405, 10, -3 }, { 5622, 10, -4 }, { -336, 10, -4 }, { 5752, 10, -4 }, { 289, 10, -4 }, { -12134, 10, -4 }, { -11839, 10, -4 }, { -1792, 10, -3 }, { 3682, 10, -4 }, { -8789, 10, -4 }, { 7862, 10, -4 }, { 12873, 10, -4 }, { -11921, 10, -4 }, { 9692, 10, -4 }, { -2711, 10, -4 }, { 4056, 10, -4 }, { 16463, 10, -4 }, { -19611, 10, -4 }, { -22473, 10, -4 }, { 15989, 10, -4 }, { 18799, 10, -4 }, { -19831, 10, -4 }, { -7679, 10, -4 }, { -11042, 10, -4 }, { -15065, 10, -4 }, { 7011, 10, -4 }, { -5391, 10, -4 }, { 13125, 10, -4 }, { 8667, 10, -4 }, { 10135, 10, -4 }, { -6672, 10, -4 }, { 15026, 10, -4 }, { 11422, 10, -4 }, { 23924, 10, -4 }, { -13035, 10, -4 }, { 1498, 10, -3 }, { -17112, 10, -4 }, { -27332, 10, -4 }, { 1348, 10, -3 }, { 22622, 10, -4 }, { -21577, 10, -4 }, { 16876, 10, -4 }, { -5243, 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 "0051031100000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 876758, 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 { 50763, 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 { "10319926 262 17846229864377839373", "11112241 14 11815903370469712613", "11387372 6 18260839241425135083", "117089 54 18410858797487348514", "12166972 35 18041002817641922388", "12422481 6 17203616999020606885", "1361 4 18336829796591144070", "13782708 43 18260264170234740276", "14211702 104 18339642355476530305", "14251764 30 18408885139929260324", "14420673 8 18343304751810775429", "14428016 30 11455897940060623754", "14739800 52 12606312562830299735", "15019793 15 18122904502013115958", "15352257 5 18333454261260125658", "15569901 51 18191301568782291378", "15575132 122 10953457418624278956", "15950262 2 11239990179626064870", "16728300 4 18200593722047061151", "19053607 189 8862651379787861038", "1979834 28 16702313338717578532", "19841028 212 18057032735198005871", "20691028 202 9943219534677366634", "20775438 99 18042685186475580072", "21033648 29 12031516518054689821", "21298829 104 9439401337502972170", "21585483 132 18340474672984474382", "21599406 157 17240480355255659214", "22122407 14 11311764103637363606", "2303208 19 18114174285034997573", "23522609 53 18121535481055796772", "23569914 2 13612853773844957459", "2748736 6 9511458914371385418", "3610482 184 14924765841175977821", "3862424 121 17387149730465589355", "4169191 19 10592039150676750586", "439807 62 18334859394265436294", "4435113 14 18115884042664696322", "474113 269 17986665073679070223", "50009960 94 18266999774710034026", "5104073 3 17775290520715048569", "513202 73 18410575128462422421", "5719381 36 18411414042359163494", "7970288 3 18338793408684619298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58957, 10, -2 }, { 2279, 10, -2 }, { 456, 10, -2 }, { 164, 10, -2 }, { 224, 10, -1 }, { 251, 10, -2 }, { 36, 10, -2 }, { 2485, 10, -2 }, { -283, 10, -2 }, { 344, 10, -2 }, { -154, 10, -2 }, { -85, 10, -2 }, { 17, 10, -2 }, { -143, 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 { 1241715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3313, 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 { 7, 37, 101, 107, 31, 32, 47, 165, 87, 109, 85, 151, 81, 97, 83, 139, 53, 155, 136, 132, 29, 137, 153, 57, 99, 71, 134, 131, 80, 98, 158, 88, 93, 130, 66, 33, 128, 164, 68, 9, 143, 64, 72, 167, 44, 70, 49, 28, 51, 126, 55, 45, 26, 18, 38, 19, 145, 149, 27, 10, 82, 16, 12, 141, 11, 46, 25, 113, 104, 114, 157, 1, 103, 89, 56, 112, 90, 36, 39, 100, 146, 166, 41, 160, 22, 59, 92, 52, 147, 138, 43, 76, 133, 77, 161, 91, 120, 159, 150, 74, 121, 140, 17, 156, 116, 35, 48, 30, 23, 122, 42, 118, 96, 65, 3, 105, 95, 6, 20, 102, 63, 79, 73, 108, 50, 34, 86, 60, 154, 14, 163, 15, 162, 117, 40, 111, 54, 119, 84, 144, 135, 5, 94, 75, 129, 62, 58, 67, 8, 125, 106, 127, 110, 123, 2, 4, 124, 61, 21, 24, 69, 115, 142, 78, 152, 13, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.2", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "15 0.3", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 0.1", "23 -0.15", "24 0.09", "25 0.1", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "5 -0.81", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.55", "8 0.27", "9 0.27" } }, { 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 { 86, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 7 donor", "6 18 19 20 21 22 23 rings", "6 24 25 27 28 29 30 rings", "6 4 5 8 9 10 11 rings", "7 1 7 20 22 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }