PC-Compounds ::= { { id { id cid 9600346 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23 }, aid2 { 10, 19, 12, 22, 22, 9, 16, 17, 6, 16, 30, 18, 8, 16, 17, 37, 38, 12, 13, 13, 14, 18, 15, 24, 15, 25, 26, 20, 27, 21, 28, 29, 31, 32, 33, 34, 35, 36, 23, 39, 40, 41 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 18, rtop 27, rbottom 11, 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 }, conformers { { x { { -29636, 10, -4 }, { -47233, 10, -4 }, { -48803, 10, -4 }, { 52739, 10, -4 }, { 29512, 10, -4 }, { 16598, 10, -4 }, { 40237, 10, -4 }, { 53421, 10, -4 }, { 56858, 10, -4 }, { -24991, 10, -4 }, { -6401, 10, -4 }, { -33824, 10, -4 }, { -1128, 10, -3 }, { -15233, 10, -4 }, { -28945, 10, -4 }, { 40126, 10, -4 }, { 60758, 10, -4 }, { 7894, 10, -4 }, { -26819, 10, -4 }, { 75435, 10, -4 }, { -37866, 10, -4 }, { -53954, 10, -4 }, { -68592, 10, -4 }, { -4503, 10, -4 }, { -11585, 10, -4 }, { -35768, 10, -4 }, { 11151, 10, -4 }, { -26175, 10, -4 }, { -17241, 10, -4 }, { 31255, 10, -4 }, { 79755, 10, -4 }, { 79829, 10, -4 }, { 78338, 10, -4 }, { -35964, 10, -4 }, { -38736, 10, -4 }, { -47528, 10, -4 }, { 63188, 10, -4 }, { 61821, 10, -4 }, { -72804, 10, -4 }, { -73727, 10, -4 }, { -70027, 10, -4 } }, y { { 15666, 10, -4 }, { -5788, 10, -4 }, { -2535, 10, -4 }, { -4364, 10, -4 }, { -8263, 10, -4 }, { -4429, 10, -4 }, { 13233, 10, -4 }, { 17294, 10, -4 }, { -177, 10, -2 }, { 3053, 10, -4 }, { -11918, 10, -4 }, { -7713, 10, -4 }, { 949, 10, -4 }, { -22685, 10, -4 }, { -20581, 10, -4 }, { 3, 10, -2 }, { 6608, 10, -4 }, { -14112, 10, -4 }, { 25455, 10, -4 }, { 6069, 10, -4 }, { 35806, 10, -4 }, { -3154, 10, -4 }, { -1192, 10, -4 }, { 9418, 10, -4 }, { -3277, 10, -3 }, { -29016, 10, -4 }, { -24531, 10, -4 }, { 2086, 10, -3 }, { 30243, 10, -4 }, { -18171, 10, -4 }, { 1607, 10, -3 }, { -315, 10, -4 }, { 2197, 10, -4 }, { 43551, 10, -4 }, { 40533, 10, -4 }, { 31118, 10, -4 }, { -21061, 10, -4 }, { -18757, 10, -4 }, { -10266, 10, -4 }, { 837, 10, -4 }, { 7349, 10, -4 } }, z { { -7977, 10, -4 }, { -6381, 10, -4 }, { 16747, 10, -4 }, { 1928, 10, -4 }, { 517, 10, -4 }, { -1138, 10, -4 }, { -1654, 10, -4 }, { -1119, 10, -4 }, { 4188, 10, -4 }, { -5763, 10, -4 }, { -2025, 10, -4 }, { -4957, 10, -4 }, { -4297, 10, -4 }, { -1218, 10, -4 }, { -2682, 10, -4 }, { 189, 10, -4 }, { 1037, 10, -4 }, { -487, 10, -4 }, { 2006, 10, -4 }, { 2361, 10, -4 }, { 2019, 10, -4 }, { 5662, 10, -4 }, { 3043, 10, -4 }, { -5039, 10, -4 }, { 548, 10, -4 }, { -205, 10, -3 }, { 1294, 10, -4 }, { 11949, 10, -4 }, { -304, 10, -4 }, { 2086, 10, -4 }, { 1295, 10, -4 }, { -5367, 10, -4 }, { 12177, 10, -4 }, { 9501, 10, -4 }, { -7821, 10, -4 }, { 4162, 10, -4 }, { -3059, 10, -4 }, { 13028, 10, -4 }, { -1351, 10, -4 }, { 12483, 10, -4 }, { -3621, 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 "00927D5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 542861, 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 { 40598, 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 { "10 15 17968095361018405400", "10595046 47 18337105765752266158", "10730089 173 18413388735003187624", "12390115 104 18200606778478563137", "12596602 18 17385442145772850720", "12916748 109 18409451375606431654", "13073987 5 18335979779824660938", "13140716 1 18191875732920630287", "13167372 99 18412545379989229032", "14341114 176 18333452049578620286", "14933364 13 18410294722763464446", "15183329 4 17989490727502425322", "17844677 252 18410859824374194782", "20281389 69 18411698785873739752", "20645477 56 18411980269124244239", "21236236 1 18412261705715326365", "22224240 67 18333454253456512747", "23198884 109 16558755619942430275", "23559900 14 18341042034417031730", "283562 15 18409445848595386355", "350125 39 18412263930814516217", "3545911 37 18409728478638776894", "4073 2 17968098681508751714", "4214541 1 18409162212859696932", "5104073 3 18115305553687727706", "54446538 1 18408884044923752308", "59682541 35 18187651349074689491", "9996256 80 18342737420595352679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42584, 10, -2 }, { 1824, 10, -2 }, { 264, 10, -2 }, { 79, 10, -2 }, { 2273, 10, -2 }, { 202, 10, -2 }, { 13, 10, -2 }, { 372, 10, -2 }, { 31, 10, -1 }, { -252, 10, -2 }, { 1, 10, -2 }, { -77, 10, -2 }, { -1, 10, -2 }, { -28, 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 { 890608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 72, 65, 55, 11, 18, 6, 42, 41, 67, 77, 46, 73, 12, 20, 50, 53, 78, 22, 48, 75, 76, 13, 63, 70, 81, 30, 28, 25, 58, 5, 29, 23, 32, 26, 59, 66, 69, 37, 31, 54, 64, 21, 57, 8, 80, 4, 33, 62, 49, 14, 60, 16, 38, 44, 68, 7, 43, 52, 45, 74, 3, 56, 10, 36, 27, 40, 61, 35, 51, 9, 17, 47, 79, 2, 71, 34, 24, 15, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.08", "11 0.09", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 0.01", "18 0.3", "19 0.28", "2 -0.23", "20 0.18", "22 0.66", "23 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.06", "3 -0.57", "30 0.4", "37 0.36", "38 0.36", "4 0.45", "5 -0.44", "6 -0.49", "7 -0.34", "8 -0.34", "9 -0.87" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 9 donor", "4 4 5 7 16 cation", "5 4 7 8 16 17 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 23, 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 2 } } }