PC-Compounds ::= { { id { id cid 5280939 }, 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, 59, 60, 61 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 37, 9, 40, 17, 53, 24, 61, 24, 7, 8, 11, 26, 9, 12, 27, 10, 28, 10, 29, 30, 31, 13, 32, 33, 15, 34, 14, 35, 36, 16, 38, 39, 17, 41, 19, 42, 43, 18, 44, 20, 45, 46, 21, 47, 48, 22, 49, 50, 24, 51, 52, 23, 54, 55, 25, 56, 57, 58, 59, 60 }, order { 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 44, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 34, right 15, rtop 41, rbottom 17, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -12285, 10, -4 }, { -47022, 10, -4 }, { -55132, 10, -4 }, { 83836, 10, -4 }, { 71316, 10, -4 }, { -15257, 10, -4 }, { -28966, 10, -4 }, { -14974, 10, -4 }, { -38195, 10, -4 }, { -29072, 10, -4 }, { -3595, 10, -4 }, { -3391, 10, -3 }, { 9726, 10, -4 }, { 21419, 10, -4 }, { -36992, 10, -4 }, { 35062, 10, -4 }, { -4198, 10, -3 }, { -33286, 10, -4 }, { 47133, 10, -4 }, { -1858, 10, -3 }, { 60397, 10, -4 }, { -9726, 10, -4 }, { 4823, 10, -4 }, { 72071, 10, -4 }, { 13188, 10, -4 }, { -15182, 10, -4 }, { -28345, 10, -4 }, { -7476, 10, -4 }, { -44315, 10, -4 }, { -29349, 10, -4 }, { -32158, 10, -4 }, { -3335, 10, -4 }, { -4959, 10, -4 }, { -34975, 10, -4 }, { 11297, 10, -4 }, { 9643, 10, -4 }, { -12719, 10, -4 }, { 19957, 10, -4 }, { 21474, 10, -4 }, { -52494, 10, -4 }, { -35985, 10, -4 }, { 3652, 10, -3 }, { 34869, 10, -4 }, { -42679, 10, -4 }, { -37409, 10, -4 }, { -34006, 10, -4 }, { 47618, 10, -4 }, { 45594, 10, -4 }, { -17903, 10, -4 }, { -14485, 10, -4 }, { 60107, 10, -4 }, { 62107, 10, -4 }, { -60786, 10, -4 }, { -13889, 10, -4 }, { -10079, 10, -4 }, { 5272, 10, -4 }, { 9103, 10, -4 }, { 9331, 10, -4 }, { 13187, 10, -4 }, { 23552, 10, -4 }, { 91463, 10, -4 } }, y { { 36741, 10, -4 }, { 29383, 10, -4 }, { -24163, 10, -4 }, { 4963, 10, -4 }, { -6995, 10, -4 }, { 19086, 10, -4 }, { 148, 10, -2 }, { 34079, 10, -4 }, { 26609, 10, -4 }, { 38736, 10, -4 }, { 11376, 10, -4 }, { 1868, 10, -4 }, { 15733, 10, -4 }, { 8217, 10, -4 }, { -8808, 10, -4 }, { 12121, 10, -4 }, { -21807, 10, -4 }, { -33798, 10, -4 }, { 475, 10, -3 }, { -32196, 10, -4 }, { 8647, 10, -4 }, { -43786, 10, -4 }, { -4257, 10, -3 }, { 126, 10, -3 }, { -54249, 10, -4 }, { 17753, 10, -4 }, { 14011, 10, -4 }, { 39365, 10, -4 }, { 24629, 10, -4 }, { 41185, 10, -4 }, { 4757, 10, -3 }, { 12639, 10, -4 }, { 65, 10, -3 }, { 1205, 10, -4 }, { 26475, 10, -4 }, { 13898, 10, -4 }, { 46375, 10, -4 }, { -2573, 10, -4 }, { 10079, 10, -4 }, { 36998, 10, -4 }, { -8208, 10, -4 }, { 22908, 10, -4 }, { 10416, 10, -4 }, { -21384, 10, -4 }, { -42906, 10, -4 }, { -35362, 10, -4 }, { 6715, 10, -4 }, { -6062, 10, -4 }, { -31301, 10, -4 }, { -22947, 10, -4 }, { 6298, 10, -4 }, { 19394, 10, -4 }, { -16816, 10, -4 }, { -53209, 10, -4 }, { -44337, 10, -4 }, { -42221, 10, -4 }, { -33192, 10, -4 }, { -63757, 10, -4 }, { -54672, 10, -4 }, { -53195, 10, -4 }, { 228, 10, -4 } }, z { { -12039, 10, -4 }, { -7952, 10, -4 }, { -2058, 10, -4 }, { 4395, 10, -4 }, { -103, 10, -2 }, { 4803, 10, -4 }, { -722, 10, -4 }, { 1675, 10, -4 }, { 2849, 10, -4 }, { 5301, 10, -4 }, { -1265, 10, -4 }, { 4855, 10, -4 }, { 4821, 10, -4 }, { -1574, 10, -4 }, { -2653, 10, -4 }, { 4191, 10, -4 }, { 3006, 10, -4 }, { -1015, 10, -4 }, { -1678, 10, -4 }, { 2955, 10, -4 }, { 4836, 10, -4 }, { -1739, 10, -4 }, { 281, 10, -3 }, { -1307, 10, -4 }, { -2196, 10, -4 }, { 15721, 10, -4 }, { -11675, 10, -4 }, { 7649, 10, -4 }, { 11729, 10, -4 }, { 15988, 10, -4 }, { -381, 10, -4 }, { -12156, 10, -4 }, { 568, 10, -4 }, { 1566, 10, -3 }, { 336, 10, -3 }, { 15631, 10, -4 }, { -13282, 10, -4 }, { -231, 10, -4 }, { -12385, 10, -4 }, { -5373, 10, -4 }, { -13465, 10, -4 }, { 2792, 10, -4 }, { 15032, 10, -4 }, { 1394, 10, -3 }, { 3517, 10, -4 }, { -11864, 10, -4 }, { -12463, 10, -4 }, { -586, 10, -4 }, { 13867, 10, -4 }, { -1257, 10, -4 }, { 15531, 10, -4 }, { 3575, 10, -4 }, { 891, 10, -4 }, { 2034, 10, -4 }, { -12691, 10, -4 }, { 13756, 10, -4 }, { -918, 10, -4 }, { 1618, 10, -4 }, { -13134, 10, -4 }, { 1161, 10, -4 }, { 439, 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 "005094AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 29393, 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 { 71106, 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 { "10049733 162 18191882330417860318", "10290309 65 17976821986865976316", "10411042 1 18194964265546676105", "11056379 131 18410856555540663864", "11756154 5 18118401976069138482", "13631057 29 18411416232734014192", "14251757 5 17975425916309355630", "14725015 67 18197214957027028099", "14844126 61 18408889563893314265", "15439362 3 17905042556511236613", "15927050 60 18269273457371224679", "16719943 64 18409729595040766642", "17627616 140 18337111138377318458", "19311894 1 18050002496130450786", "20771845 165 17681548135258702349", "21796203 349 17757026584715906633", "23559900 14 18341886386106854056", "3882209 13 16831463340004997462", "397830 11 18129651028800337912", "4073 2 18342460314497070428", "6138700 20 18267583684241354135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1544, 10, -2 }, { 743, 10, -2 }, { 78, 10, -2 }, { 413, 10, -1 }, { 842, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { 66, 10, -2 }, { -813, 10, -2 }, { 31, 10, -2 }, { 9, 10, -2 }, { -25, 10, -2 }, { 54, 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 { 93891, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 295, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 48, 100, 57, 88, 99, 19, 7, 43, 92, 64, 55, 36, 89, 59, 87, 41, 56, 61, 79, 96, 28, 83, 46, 105, 39, 24, 63, 70, 81, 37, 71, 21, 15, 58, 86, 91, 66, 40, 65, 106, 34, 12, 69, 93, 68, 25, 26, 104, 74, 22, 5, 31, 11, 62, 51, 8, 85, 82, 84, 27, 47, 67, 90, 97, 80, 29, 38, 54, 4, 35, 98, 102, 20, 101, 76, 45, 52, 60, 103, 14, 53, 30, 49, 50, 16, 95, 18, 78, 44, 73, 33, 6, 9, 77, 75, 72, 32, 23, 2, 13, 42, 10, 17, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "12 -0.29", "15 -0.29", "17 0.42", "2 -0.68", "21 0.06", "24 0.66", "3 -0.68", "34 0.15", "37 0.4", "4 -0.65", "40 0.4", "41 0.15", "5 -0.57", "53 0.4", "61 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 14, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 11 13 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }