PC-Compounds ::= { { id { id cid 44357302 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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, h }, charge { { aid 10, value -1 }, { aid 12, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 34 }, aid2 { 6, 9, 10, 11, 8, 9, 12, 13, 22, 23, 20, 50, 21, 51, 25, 27, 53, 29, 22, 30, 31, 24, 28, 47, 31, 32, 30, 34, 33, 34, 33, 55, 56, 21, 22, 35, 23, 36, 37, 25, 38, 26, 29, 39, 40, 41, 27, 42, 43, 28, 44, 45, 46, 48, 49, 32, 52, 33, 54 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single } }, stereo { tetrahedral { center 20, above 4, top 21, bottom 22, below 35, parity any, type tetrahedral }, tetrahedral { center 21, above 5, top 23, bottom 20, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 14, bottom 20, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 21, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 15, top 26, bottom 29, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 7, top 26, bottom 28, below 44, parity any, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -23838, 10, -4 }, { -15637, 10, -4 }, { -2264, 10, -4 }, { 5138, 10, -4 }, { 19812, 10, -4 }, { -19725, 10, -4 }, { -15172, 10, -4 }, { -14604, 10, -4 }, { -20512, 10, -4 }, { -14007, 10, -4 }, { -38746, 10, -4 }, { -1665, 10, -4 }, { -26741, 10, -4 }, { 17084, 10, -4 }, { -36836, 10, -4 }, { 31746, 10, -4 }, { 20788, 10, -4 }, { 37923, 10, -4 }, { 49164, 10, -4 }, { 12047, 10, -4 }, { 914, 10, -3 }, { 6333, 10, -4 }, { -3539, 10, -4 }, { -25402, 10, -4 }, { -6015, 10, -4 }, { -13674, 10, -4 }, { -17827, 10, -4 }, { -32824, 10, -4 }, { -26457, 10, -4 }, { 23105, 10, -4 }, { 22608, 10, -4 }, { 3216, 10, -3 }, { 39739, 10, -4 }, { 28697, 10, -4 }, { 22703, 10, -4 }, { 7638, 10, -4 }, { 388, 10, -4 }, { -12203, 10, -4 }, { -24624, 10, -4 }, { 353, 10, -4 }, { -396, 10, -3 }, { -4354, 10, -4 }, { -12146, 10, -4 }, { -1251, 10, -3 }, { -34794, 10, -4 }, { -38538, 10, -4 }, { -38378, 10, -4 }, { -35284, 10, -4 }, { -27435, 10, -4 }, { 6922, 10, -4 }, { 27763, 10, -4 }, { 19589, 10, -4 }, { -559, 10, -3 }, { 275, 10, -2 }, { 50537, 10, -4 }, { 54547, 10, -4 } }, y { { 30876, 10, -4 }, { 14106, 10, -4 }, { 2342, 10, -4 }, { -13741, 10, -4 }, { 16646, 10, -4 }, { 26623, 10, -4 }, { -51554, 10, -4 }, { -2213, 10, -4 }, { 16813, 10, -4 }, { 41329, 10, -4 }, { 33379, 10, -4 }, { 19688, 10, -4 }, { 18211, 10, -4 }, { -10663, 10, -4 }, { -27143, 10, -4 }, { -21153, 10, -4 }, { 12266, 10, -4 }, { 1351, 10, -3 }, { -5886, 10, -4 }, { -5873, 10, -4 }, { 884, 10, -3 }, { -8715, 10, -4 }, { 10938, 10, -4 }, { -18135, 10, -4 }, { 25168, 10, -4 }, { -27824, 10, -4 }, { -38707, 10, -4 }, { -36832, 10, -4 }, { -9853, 10, -4 }, { -942, 10, -4 }, { -22624, 10, -4 }, { -7651, 10, -4 }, { 85, 10, -4 }, { 18689, 10, -4 }, { -8274, 10, -4 }, { 11554, 10, -4 }, { -17887, 10, -4 }, { 723, 10, -3 }, { -11503, 10, -4 }, { 27659, 10, -4 }, { 32271, 10, -4 }, { -22994, 10, -4 }, { -32106, 10, -4 }, { -37802, 10, -4 }, { -32519, 10, -4 }, { -46123, 10, -4 }, { -32119, 10, -4 }, { -3375, 10, -4 }, { -16183, 10, -4 }, { -2308, 10, -3 }, { 1458, 10, -3 }, { -32017, 10, -4 }, { -52125, 10, -4 }, { 29463, 10, -4 }, { -15901, 10, -4 }, { -49, 10, -4 } }, z { { 1393, 10, -4 }, { -21584, 10, -4 }, { 13183, 10, -4 }, { 40236, 10, -4 }, { 27556, 10, -4 }, { 16641, 10, -4 }, { -2708, 10, -4 }, { -21157, 10, -4 }, { -6228, 10, -4 }, { -341, 10, -3 }, { 7, 10, -2 }, { -23193, 10, -4 }, { -31009, 10, -4 }, { 6137, 10, -4 }, { -5464, 10, -4 }, { -6976, 10, -4 }, { -973, 10, -4 }, { -18307, 10, -4 }, { -26679, 10, -4 }, { 30553, 10, -4 }, { 32792, 10, -4 }, { 16605, 10, -4 }, { 24625, 10, -4 }, { -7012, 10, -4 }, { 19955, 10, -4 }, { -714, 10, -3 }, { 271, 10, -3 }, { 476, 10, -3 }, { -19697, 10, -4 }, { -1331, 10, -4 }, { 2389, 10, -4 }, { -9396, 10, -4 }, { -18129, 10, -4 }, { -9842, 10, -4 }, { 31346, 10, -4 }, { 43288, 10, -4 }, { 16451, 10, -4 }, { 30254, 10, -4 }, { 1698, 10, -4 }, { 11418, 10, -4 }, { 28023, 10, -4 }, { -4389, 10, -4 }, { -17137, 10, -4 }, { 12238, 10, -4 }, { 14642, 10, -4 }, { 3862, 10, -4 }, { -14244, 10, -4 }, { -19275, 10, -4 }, { -28586, 10, -4 }, { 38193, 10, -4 }, { 32759, 10, -4 }, { 6815, 10, -4 }, { -4273, 10, -4 }, { -10251, 10, -4 }, { -26568, 10, -4 }, { -32935, 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 "02A4D6B600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584204, 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 { 112283, 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 { "10764073 3 12169785521148105878", "11578080 2 17988922280080802680", "12788726 201 18342739598644685255", "13149001 5 17417518104058929232", "14932701 244 18269565008236009060", "17921350 177 16666827480934763879", "18603816 31 18117858603436443398", "20600515 1 17179620088834669808", "21792938 131 16243233492521021167", "238 59 15575262173811055020", "35225 105 17344657870938117301", "469060 322 17908728433268093728", "57307002 85 17630012002350412666", "57527452 28 17050759331856834506", "6287921 2 16829250070163446815" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61295, 10, -2 }, { 625, 10, -2 }, { 527, 10, -2 }, { 367, 10, -2 }, { 297, 10, -2 }, { 77, 10, -2 }, { -219, 10, -2 }, { 27, 10, -1 }, { 479, 10, -2 }, { -635, 10, -2 }, { -5, 10, -2 }, { 151, 10, -2 }, { -127, 10, -2 }, { 67, 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 { 1273746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 40, 56, 9, 74, 21, 60, 88, 111, 31, 65, 112, 39, 3, 92, 25, 45, 84, 49, 43, 14, 77, 109, 98, 115, 104, 75, 7, 50, 81, 26, 54, 24, 69, 46, 62, 110, 70, 17, 5, 59, 42, 91, 61, 89, 44, 12, 38, 13, 18, 101, 79, 58, 113, 35, 33, 72, 78, 23, 51, 63, 22, 114, 41, 32, 87, 57, 73, 71, 64, 95, 37, 66, 6, 97, 83, 1, 4, 16, 8, 105, 90, 85, 28, 108, 67, 68, 19, 99, 20, 106, 96, 34, 30, 102, 100, 82, 48, 47, 80, 29, 55, 53, 15, 11, 103, 94, 107, 52, 10, 86, 27, 36, 76, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.44", "10 -0.95", "11 -0.95", "12 -0.95", "13 -0.95", "14 0.05", "15 -0.9", "16 -0.57", "17 -0.57", "18 -0.62", "19 -0.9", "2 1.44", "20 0.28", "21 0.28", "22 0.54", "23 0.28", "24 0.27", "25 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.11", "31 0.04", "32 0.23", "33 0.41", "34 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.15", "55 0.4", "56 0.4", "6 -0.55", "7 -0.68", "8 -0.55", "9 -0.54" } }, { 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 { 11, 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 { "22", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 cation", "1 15 donor", "1 19 cation", "1 19 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "3 14 16 31 cation", "3 14 17 30 cation", "3 17 18 34 cation", "5 14 16 30 31 32 rings", "5 15 24 26 27 28 rings", "5 3 20 21 22 23 rings", "6 17 18 30 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }