PC-Compounds ::= { { id { id cid 8484866 }, 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 { s, s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 15, 13, 14, 17, 16, 19, 16, 20, 24, 15, 17, 31, 17, 18, 32, 10, 11, 12, 13, 25, 26, 14, 15, 16, 27, 28, 29, 30, 20, 33, 34, 21, 35, 36, 22, 37, 38, 39, 23, 40, 24, 41, 42 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -3308, 10, -4 }, { 19091, 10, -4 }, { -1232, 10, -3 }, { 26554, 10, -4 }, { 42633, 10, -4 }, { -4114, 10, -3 }, { 3069, 10, -4 }, { -19692, 10, -4 }, { 2022, 10, -3 }, { 32163, 10, -4 }, { 8203, 10, -4 }, { 19808, 10, -4 }, { 28649, 10, -4 }, { 4533, 10, -4 }, { 7638, 10, -4 }, { 30656, 10, -4 }, { -9776, 10, -4 }, { -33646, 10, -4 }, { 36829, 10, -4 }, { -41157, 10, -4 }, { 30398, 10, -4 }, { -48106, 10, -4 }, { -52901, 10, -4 }, { -48396, 10, -4 }, { 39275, 10, -4 }, { 37276, 10, -4 }, { 37809, 10, -4 }, { 2278, 10, -3 }, { -1968, 10, -4 }, { -928, 10, -4 }, { 10374, 10, -4 }, { -16845, 10, -4 }, { -3788, 10, -3 }, { -34188, 10, -4 }, { 43042, 10, -4 }, { 43045, 10, -4 }, { 23996, 10, -4 }, { 23988, 10, -4 }, { 37977, 10, -4 }, { -49637, 10, -4 }, { -58888, 10, -4 }, { -49429, 10, -4 } }, y { { -9306, 10, -4 }, { -46409, 10, -4 }, { 37498, 10, -4 }, { 20479, 10, -4 }, { 4997, 10, -4 }, { -5915, 10, -4 }, { 16156, 10, -4 }, { 13142, 10, -4 }, { -15222, 10, -4 }, { -23042, 10, -4 }, { -20988, 10, -4 }, { -983, 10, -4 }, { -3695, 10, -3 }, { -35486, 10, -4 }, { 3521, 10, -4 }, { 8019, 10, -4 }, { 21558, 10, -4 }, { 16592, 10, -4 }, { 29926, 10, -4 }, { 4506, 10, -4 }, { 42908, 10, -4 }, { 1932, 10, -4 }, { -113, 10, -2 }, { -15634, 10, -4 }, { -23881, 10, -4 }, { -17644, 10, -4 }, { -4249, 10, -3 }, { -36313, 10, -4 }, { -37573, 10, -4 }, { -38223, 10, -4 }, { 23064, 10, -4 }, { 3943, 10, -4 }, { 20212, 10, -4 }, { 24619, 10, -4 }, { 25938, 10, -4 }, { 31671, 10, -4 }, { 46906, 10, -4 }, { 41273, 10, -4 }, { 50374, 10, -4 }, { 8576, 10, -4 }, { -1697, 10, -3 }, { -24869, 10, -4 } }, z { { 9458, 10, -4 }, { 3266, 10, -4 }, { 12948, 10, -4 }, { -5133, 10, -4 }, { 1, 10, -2 }, { 5235, 10, -4 }, { 9336, 10, -4 }, { 3479, 10, -4 }, { 803, 10, -4 }, { -3798, 10, -4 }, { 4569, 10, -4 }, { 2135, 10, -4 }, { -906, 10, -3 }, { 441, 10, -3 }, { 6722, 10, -4 }, { -919, 10, -4 }, { 8063, 10, -4 }, { 1406, 10, -4 }, { -8334, 10, -4 }, { -3285, 10, -4 }, { -12724, 10, -4 }, { -14639, 10, -4 }, { -13146, 10, -4 }, { -895, 10, -4 }, { 452, 10, -3 }, { -11858, 10, -4 }, { -11349, 10, -4 }, { -18291, 10, -4 }, { -4156, 10, -4 }, { 135, 10, -2 }, { 10891, 10, -4 }, { 314, 10, -4 }, { 10833, 10, -4 }, { -6023, 10, -4 }, { -16427, 10, -4 }, { 516, 10, -4 }, { -479, 10, -3 }, { -2145, 10, -3 }, { -15251, 10, -4 }, { -2302, 10, -3 }, { -20127, 10, -4 }, { 4613, 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 "0081780200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 483379, 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 { 40681, 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 { "10074138 170 17047904338583548496", "10090160 65 18410007771165589080", "10616163 171 18056194666512950895", "10940486 97 17836935490429224244", "11069576 57 18270098155305934071", "13911987 19 18120669173261412629", "14790565 3 18122638407297890073", "15099037 8 18054225432207117297", "15537594 2 18059854026168109671", "17492 89 18269273461276308447", "18681886 176 18337101359036965912", "19319366 153 18268699679177724071", "20028762 73 18342735235052968446", "20642791 105 17687181307137385920", "20775438 99 17626937930889977628", "21634736 98 18267585697958186115", "221490 88 18338242535572871899", "23379529 103 17916025651144147071", "235170 7 17749379361323023271", "23558518 356 18268161854877903657", "23559900 14 18267292149859749681", "23566358 27 18267039262280566617", "23598288 3 17558261034428211325", "266924 87 18411424972992149656", "340366 18 17762909757777604005", "352729 6 18265628735096460704", "3737641 26 18341342128119441547", "394222 165 17896308289606110672", "4280585 95 17904470805990542850", "4409770 3 17760379077268189504", "46194498 28 18040987471766127813", "463206 1 18342170111835889783", "484989 97 18049170152783916866", "6669772 16 17624968722497073241", "7164475 11 18270397161864152232", "9709674 26 18336270037687927067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47789, 10, -2 }, { 938, 10, -2 }, { 609, 10, -2 }, { 118, 10, -2 }, { 1168, 10, -2 }, { 22, 10, -2 }, { 15, 10, -2 }, { -152, 10, -2 }, { 412, 10, -2 }, { -693, 10, -2 }, { 42, 10, -2 }, { 52, 10, -2 }, { 51, 10, -2 }, { -181, 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 { 97476, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2797, 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, 65, 51, 40, 105, 31, 89, 52, 79, 48, 71, 42, 13, 91, 83, 61, 97, 19, 24, 22, 94, 58, 49, 5, 21, 92, 77, 15, 29, 84, 69, 55, 103, 95, 27, 86, 7, 81, 35, 60, 30, 28, 67, 32, 102, 4, 59, 85, 47, 41, 3, 98, 25, 46, 82, 12, 50, 100, 54, 63, 106, 68, 17, 44, 90, 18, 96, 36, 53, 10, 74, 88, 72, 93, 8, 107, 34, 37, 26, 33, 64, 16, 78, 43, 73, 104, 9, 80, 11, 57, 75, 2, 70, 87, 6, 56, 66, 62, 76, 14, 39, 101, 23, 45, 20, 38, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.09", "13 0.23", "14 0.41", "15 0.1", "16 0.81", "17 0.5", "18 0.48", "19 0.28", "2 -0.46", "20 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.38", "31 0.37", "32 0.37", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.28", "7 -0.49", "8 -0.73", "9 -0.18" } }, { 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 { 88, 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 { "8", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 11 12 15 rings", "5 6 20 22 23 24 rings", "6 2 9 10 11 13 14 rings" } } }, count { heavy-atom 24, 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 7 } } }