PC-Compounds ::= { { id { id cid 53316351 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 28, 14, 53, 13, 24, 69, 28, 10, 13, 42, 8, 9, 11, 13, 10, 12, 37, 14, 17, 38, 16, 39, 19, 40, 15, 18, 15, 41, 20, 21, 43, 44, 22, 45, 46, 47, 48, 23, 49, 50, 51, 52, 29, 30, 25, 54, 24, 55, 27, 31, 26, 56, 57, 27, 32, 58, 59, 60, 33, 34, 61, 35, 62, 63, 64, 65, 66, 67, 68, 70, 71, 72, 36, 73, 36, 74, 75 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 17, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 16, bottom 8, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 19, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 9, bottom 15, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 23, bottom 27, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 25, top 27, bottom 32, below 58, parity clockwise, type tetrahedral }, planar { left 17, ltop 9, lbottom 45, right 22, rtop 25, rbottom 54, parity same, type planar }, planar { left 19, ltop 11, lbottom 49, right 23, rtop 24, rbottom 55, parity same, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 388, 10, -4 }, { 16008, 10, -4 }, { 53, 10, -4 }, { 50015, 10, -4 }, { 1028, 10, -4 }, { -18575, 10, -4 }, { 2503, 10, -4 }, { -912, 10, -3 }, { 12803, 10, -4 }, { -22289, 10, -4 }, { 9805, 10, -4 }, { -10312, 10, -4 }, { -5033, 10, -4 }, { 5855, 10, -4 }, { -4061, 10, -4 }, { -297, 10, -2 }, { 22852, 10, -4 }, { -19392, 10, -4 }, { 18011, 10, -4 }, { -6685, 10, -4 }, { -43897, 10, -4 }, { 3608, 10, -3 }, { 30165, 10, -4 }, { 39016, 10, -4 }, { 4457, 10, -3 }, { 53176, 10, -4 }, { 45096, 10, -4 }, { -3115, 10, -4 }, { -5408, 10, -3 }, { -46868, 10, -4 }, { 31895, 10, -4 }, { 64266, 10, -4 }, { -12999, 10, -4 }, { -67234, 10, -4 }, { -6002, 10, -3 }, { -70204, 10, -4 }, { -7852, 10, -4 }, { 18419, 10, -4 }, { -29067, 10, -4 }, { 16465, 10, -4 }, { 696, 10, -4 }, { -2538, 10, -3 }, { -29988, 10, -4 }, { -24713, 10, -4 }, { 18872, 10, -4 }, { -29896, 10, -4 }, { -17514, 10, -4 }, { -17777, 10, -4 }, { 1356, 10, -3 }, { 144, 10, -3 }, { -16115, 10, -4 }, { -7411, 10, -4 }, { 20818, 10, -4 }, { 41423, 10, -4 }, { 34129, 10, -4 }, { 38576, 10, -4 }, { 51267, 10, -4 }, { 58277, 10, -4 }, { 52028, 10, -4 }, { 3745, 10, -3 }, { -51891, 10, -4 }, { -39063, 10, -4 }, { 39104, 10, -4 }, { 24296, 10, -4 }, { 2713, 10, -3 }, { 69911, 10, -4 }, { 71364, 10, -4 }, { 60242, 10, -4 }, { 46476, 10, -4 }, { -22248, 10, -4 }, { -8688, 10, -4 }, { -15185, 10, -4 }, { -75161, 10, -4 }, { -62331, 10, -4 }, { -80444, 10, -4 } }, y { { 18172, 10, -4 }, { -40689, 10, -4 }, { 921, 10, -4 }, { 23754, 10, -4 }, { 24964, 10, -4 }, { -1377, 10, -4 }, { -5368, 10, -4 }, { -9563, 10, -4 }, { -1696, 10, -3 }, { -5201, 10, -4 }, { 7823, 10, -4 }, { -24382, 10, -4 }, { -1806, 10, -4 }, { -30555, 10, -4 }, { -34043, 10, -4 }, { 5909, 10, -4 }, { -14583, 10, -4 }, { -27231, 10, -4 }, { 6159, 10, -4 }, { -48777, 10, -4 }, { 7269, 10, -4 }, { -12479, 10, -4 }, { 11125, 10, -4 }, { 20491, 10, -4 }, { -11261, 10, -4 }, { 1603, 10, -4 }, { 14766, 10, -4 }, { 26017, 10, -4 }, { -2, 10, -3 }, { 15822, 10, -4 }, { 33805, 10, -4 }, { 1203, 10, -4 }, { 36372, 10, -4 }, { 1242, 10, -4 }, { 17085, 10, -4 }, { 9795, 10, -4 }, { -426, 10, -3 }, { -18196, 10, -4 }, { -1374, 10, -3 }, { 11081, 10, -4 }, { -30712, 10, -4 }, { 791, 10, -4 }, { 3675, 10, -4 }, { 15504, 10, -4 }, { -1528, 10, -3 }, { -26762, 10, -4 }, { -36987, 10, -4 }, { -19862, 10, -4 }, { -48, 10, -4 }, { -53395, 10, -4 }, { -50835, 10, -4 }, { -53788, 10, -4 }, { -40599, 10, -4 }, { -11626, 10, -4 }, { 8155, 10, -4 }, { -12052, 10, -4 }, { -19959, 10, -4 }, { 1579, 10, -4 }, { 22434, 10, -4 }, { 13766, 10, -4 }, { -6738, 10, -4 }, { 21479, 10, -4 }, { 41391, 10, -4 }, { 32868, 10, -4 }, { 3782, 10, -3 }, { -8164, 10, -4 }, { 9402, 10, -4 }, { 2194, 10, -4 }, { 28412, 10, -4 }, { 35334, 10, -4 }, { 46271, 10, -4 }, { 35553, 10, -4 }, { -444, 10, -3 }, { 23722, 10, -4 }, { 10773, 10, -4 } }, z { { -5787, 10, -4 }, { 6905, 10, -4 }, { 25464, 10, -4 }, { -1917, 10, -3 }, { 16285, 10, -4 }, { 12042, 10, -4 }, { 174, 10, -3 }, { -8087, 10, -4 }, { 3912, 10, -4 }, { -1257, 10, -4 }, { -2954, 10, -4 }, { -11582, 10, -4 }, { 14672, 10, -4 }, { 6353, 10, -4 }, { -453, 10, -3 }, { -8576, 10, -4 }, { 15063, 10, -4 }, { -23326, 10, -4 }, { -15467, 10, -4 }, { -6465, 10, -4 }, { -3755, 10, -4 }, { 14179, 10, -4 }, { -18309, 10, -4 }, { -10436, 10, -4 }, { 1836, 10, -4 }, { 1166, 10, -4 }, { 2597, 10, -4 }, { 482, 10, -3 }, { -9898, 10, -4 }, { 6856, 10, -4 }, { -7558, 10, -4 }, { 11809, 10, -4 }, { 386, 10, -4 }, { -5431, 10, -4 }, { 11322, 10, -4 }, { 5179, 10, -4 }, { -176, 10, -2 }, { -543, 10, -3 }, { 45, 10, -4 }, { 5092, 10, -4 }, { 1603, 10, -3 }, { 19257, 10, -4 }, { -19325, 10, -4 }, { -7779, 10, -4 }, { 25179, 10, -4 }, { -20301, 10, -4 }, { -27893, 10, -4 }, { -31271, 10, -4 }, { -23231, 10, -4 }, { -12162, 10, -4 }, { -11596, 10, -4 }, { 3255, 10, -4 }, { -155, 10, -3 }, { 23626, 10, -4 }, { -28035, 10, -4 }, { -7246, 10, -4 }, { 1581, 10, -4 }, { -8554, 10, -4 }, { 636, 10, -3 }, { 10362, 10, -4 }, { -18156, 10, -4 }, { 11833, 10, -4 }, { -4279, 10, -4 }, { 23, 10, -3 }, { -16582, 10, -4 }, { 11245, 10, -4 }, { 10248, 10, -4 }, { 2194, 10, -3 }, { -26944, 10, -4 }, { 6059, 10, -4 }, { 2126, 10, -4 }, { -10297, 10, -4 }, { -10208, 10, -4 }, { 19603, 10, -4 }, { 8663, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1114105, 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 { 50996, 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 { "10675989 125 18262238936359160028", "10906281 52 18338813217052494977", "1100329 8 18337946896141658760", "11421498 54 18200031729696968273", "11578080 2 17843671416694613616", "12422481 6 17894901897900815540", "12788726 201 18271820029138405896", "13140716 1 18335416898089913706", "1361 2 18337111176862478618", "13782708 43 14490741322159779968", "14117953 113 18409167684832616244", "14705955 166 13912590642238915166", "14790565 3 18411418427588772813", "14840074 17 18408885105242337833", "14955137 171 18334857165230579322", "15001296 14 18334857242254900692", "15131766 46 15504374641593940070", "15297060 5 18201712968865147370", "15849732 13 18410006624272171038", "16090146 7 18200889412917388458", "16728300 4 17606940829610817002", "19319366 153 18187356632081146763", "20739085 24 18051124805106627235", "21033648 144 18040713697575828607", "23569917 315 18413394232683640095", "249057 3 18411135832153209550", "3178227 256 18339935904524318641", "3493558 16 16734975551174714901", "38695281 34 18410011022593014615", "4340502 62 17095245826057000985", "463206 1 18337945818126141792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70654, 10, -2 }, { 1266, 10, -2 }, { 46, 10, -1 }, { 175, 10, -2 }, { 998, 10, -2 }, { 343, 10, -2 }, { -5, 10, -2 }, { -77, 10, -1 }, { 79, 10, -2 }, { -112, 10, -2 }, { -86, 10, -2 }, { -64, 10, -2 }, { 6, 10, -2 }, { -272, 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 { 1496519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 1, 5, 4, 7, 3, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.43", "10 0.3", "11 0.42", "12 -0.28", "13 0.57", "14 0.42", "15 -0.28", "16 0.14", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "20 0.14", "21 -0.14", "22 -0.29", "23 -0.29", "24 0.42", "25 0.14", "28 0.66", "29 -0.15", "3 -0.57", "30 -0.15", "33 0.06", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.68", "42 0.37", "45 0.15", "49 0.15", "5 -0.57", "53 0.4", "54 0.15", "55 0.15", "6 -0.73", "61 0.15", "62 0.15", "69 0.4", "7 0.06", "73 0.15", "74 0.15", "75 0.15", "8 0.14", "9 0.14" } }, { 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 { 56, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 6 7 8 10 13 rings", "6 21 29 30 34 35 36 rings", "6 7 8 9 12 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }