PC-Compounds ::= { { id { id cid 46779870 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 14, 15, 15, 19, 21, 22, 16, 42, 17, 43, 18, 44, 20, 45, 22, 46, 23, 47, 24, 48, 25, 13, 25, 37, 15, 16, 27, 18, 20, 28, 29, 17, 30, 19, 31, 21, 32, 23, 33, 22, 34, 24, 35, 36, 38, 39, 40, 41, 26, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 13, above 12, top 16, bottom 15, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 18, bottom 20, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 2, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 13, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 16, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 14, bottom 21, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 23, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 7, top 22, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 18, bottom 24, below 35, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 8, bottom 20, below 36, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -3772, 10, -4 }, { 16164, 10, -4 }, { -39102, 10, -4 }, { 39005, 10, -4 }, { 50391, 10, -4 }, { -31272, 10, -4 }, { -24777, 10, -4 }, { -22444, 10, -4 }, { 25885, 10, -4 }, { -54291, 10, -4 }, { 6511, 10, -4 }, { 17463, 10, -4 }, { 17158, 10, -4 }, { -13209, 10, -4 }, { 9382, 10, -4 }, { 31336, 10, -4 }, { 38177, 10, -4 }, { -24339, 10, -4 }, { 29106, 10, -4 }, { -18685, 10, -4 }, { -34045, 10, -4 }, { -29007, 10, -4 }, { 34834, 10, -4 }, { -46088, 10, -4 }, { 12084, 10, -4 }, { 13534, 10, -4 }, { 1207, 10, -3 }, { -8296, 10, -4 }, { 8904, 10, -4 }, { 30918, 10, -4 }, { 40772, 10, -4 }, { -20057, 10, -4 }, { 27787, 10, -4 }, { -10457, 10, -4 }, { -28843, 10, -4 }, { -34123, 10, -4 }, { 21667, 10, -4 }, { 35785, 10, -4 }, { 44602, 10, -4 }, { -52111, 10, -4 }, { -42954, 10, -4 }, { 3426, 10, -3 }, { 48217, 10, -4 }, { -24961, 10, -4 }, { -27639, 10, -4 }, { -28001, 10, -4 }, { 29704, 10, -4 }, { -6188, 10, -3 }, { 23852, 10, -4 }, { 10944, 10, -4 }, { 6824, 10, -4 } }, y { { -874, 10, -4 }, { -1232, 10, -3 }, { 1632, 10, -4 }, { 17614, 10, -4 }, { -8455, 10, -4 }, { -242, 10, -2 }, { -18355, 10, -4 }, { 16807, 10, -4 }, { -36572, 10, -4 }, { 9709, 10, -4 }, { 35719, 10, -4 }, { 16951, 10, -4 }, { 8975, 10, -4 }, { -10668, 10, -4 }, { -402, 10, -3 }, { 565, 10, -3 }, { -4306, 10, -4 }, { -11969, 10, -4 }, { -16448, 10, -4 }, { -6909, 10, -4 }, { -72, 10, -4 }, { 4397, 10, -4 }, { -25752, 10, -4 }, { -1748, 10, -4 }, { 29649, 10, -4 }, { 35566, 10, -4 }, { 14884, 10, -4 }, { -20485, 10, -4 }, { -94, 10, -2 }, { 133, 10, -3 }, { 678, 10, -4 }, { -12513, 10, -4 }, { -22289, 10, -4 }, { -3827, 10, -4 }, { 9175, 10, -4 }, { 5159, 10, -4 }, { 12855, 10, -4 }, { -20562, 10, -4 }, { -29688, 10, -4 }, { -10427, 10, -4 }, { -2795, 10, -4 }, { 2362, 10, -3 }, { -13202, 10, -4 }, { -3148, 10, -3 }, { -1585, 10, -3 }, { 23782, 10, -4 }, { -4234, 10, -3 }, { 8473, 10, -4 }, { 34567, 10, -4 }, { 46186, 10, -4 }, { 30399, 10, -4 } }, z { { 1194, 10, -4 }, { 6171, 10, -4 }, { -6553, 10, -4 }, { -11376, 10, -4 }, { -6961, 10, -4 }, { 4948, 10, -4 }, { -22873, 10, -4 }, { -13912, 10, -4 }, { 14102, 10, -4 }, { 14695, 10, -4 }, { -1826, 10, -4 }, { 6506, 10, -4 }, { -5611, 10, -4 }, { -3086, 10, -4 }, { -3289, 10, -4 }, { -10325, 10, -4 }, { -893, 10, -4 }, { 7376, 10, -4 }, { 1637, 10, -4 }, { -16917, 10, -4 }, { 6733, 10, -4 }, { -16298, 10, -4 }, { 12286, 10, -4 }, { 15941, 10, -4 }, { 7283, 10, -4 }, { 21047, 10, -4 }, { -13322, 10, -4 }, { -3776, 10, -4 }, { -12861, 10, -4 }, { -20408, 10, -4 }, { 8518, 10, -4 }, { 17457, 10, -4 }, { -7573, 10, -4 }, { -2347, 10, -3 }, { 955, 10, -3 }, { -2596, 10, -3 }, { 14799, 10, -4 }, { 21883, 10, -4 }, { 9316, 10, -4 }, { 13068, 10, -4 }, { 26374, 10, -4 }, { -17375, 10, -4 }, { -15165, 10, -4 }, { 6262, 10, -4 }, { -31822, 10, -4 }, { -17781, 10, -4 }, { 20936, 10, -4 }, { 20648, 10, -4 }, { 24537, 10, -4 }, { 20782, 10, -4 }, { 27964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9CDDE00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 65244, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106699, 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 { "10165383 225 17970367007422505804", "10366900 7 18115309011147066835", "104564 63 18198062469832716348", "11552529 35 18267312113306215107", "12160290 23 17622722025488981820", "12553582 1 18341607071455845210", "12633257 1 18339653256678846059", "12788726 201 18125720085250660960", "13134695 92 18268688572745425220", "13533116 47 18336543919616541659", "13583140 156 18338234972599479239", "14022347 108 18128277613383988502", "14251757 17 17459186292085104570", "14866123 147 16534530848810048026", "14955137 171 18201173099738640710", "15238133 3 18269294403452272409", "17980427 23 16773216470730536920", "19078846 21 18272655631756786416", "20600515 1 17418086616411567546", "21033648 29 17967521390490600405", "21041028 32 18192993716664487986", "21524375 3 17193458830377573912", "23559900 14 17968651730812923679", "23598288 3 18197773306421239591", "23598291 2 18059287789709781429", "312423 11 18058166322615616927", "345986 75 18194397797413575458", "352729 6 17477760187510573580", "5895379 119 15983726418572041625", "6049 1 18189888884874885405", "6287921 2 17684662304101152765", "633830 44 18197505227938284972", "6438718 38 17558264328404370253", "74978 22 18059287785499359351", "81228 2 17617084820793937274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46552, 10, -2 }, { 896, 10, -2 }, { 364, 10, -2 }, { 179, 10, -2 }, { 364, 10, -2 }, { 189, 10, -2 }, { 13, 10, -2 }, { -227, 10, -2 }, { -124, 10, -2 }, { -323, 10, -2 }, { -193, 10, -2 }, { 104, 10, -2 }, { 9, 10, -2 }, { -92, 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 { 949782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2638, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 3, 45, 23, 28, 32, 18, 20, 42, 44, 37, 29, 26, 34, 19, 15, 10, 43, 31, 36, 17, 13, 12, 24, 35, 9, 39, 41, 16, 21, 40, 14, 33, 38, 1, 22, 4, 30, 2, 11, 25, 6, 8, 27, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.3", "14 0.28", "15 0.56", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.56", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "37 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 15 16 17 19 rings", "6 3 14 18 20 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 8, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }