PC-Compounds ::= { { id { id cid 70172080 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 18, 15, 22, 17, 23, 14, 43, 16, 44, 19, 45, 20, 46, 23, 26, 21, 47, 24, 48, 25, 13, 25, 40, 14, 15, 28, 16, 29, 30, 18, 31, 19, 22, 32, 24, 33, 20, 34, 21, 35, 23, 36, 37, 38, 39, 41, 42, 27, 49, 50, 51, 52, 53, 54 }, order { single, single, 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, 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 13, above 12, top 14, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 14, bottom 18, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 22, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 24, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 17, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 21, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 9, top 20, bottom 23, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 21, bottom 8, below 39, parity counterclockwise, 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 }, conformers { { x { { 21114, 10, -4 }, { 1401, 10, -4 }, { -22438, 10, -4 }, { 43899, 10, -4 }, { 56614, 10, -4 }, { -25222, 10, -4 }, { -44574, 10, -4 }, { -44291, 10, -4 }, { -34683, 10, -4 }, { 31427, 10, -4 }, { 79, 10, -4 }, { 19742, 10, -4 }, { 22236, 10, -4 }, { 3725, 10, -3 }, { 15355, 10, -4 }, { 43221, 10, -4 }, { -20848, 10, -4 }, { 34957, 10, -4 }, { -25906, 10, -4 }, { -40372, 10, -4 }, { -41798, 10, -4 }, { -6029, 10, -4 }, { -35977, 10, -4 }, { 39566, 10, -4 }, { 8839, 10, -4 }, { -42092, 10, -4 }, { 8529, 10, -4 }, { 17996, 10, -4 }, { 38951, 10, -4 }, { 16804, 10, -4 }, { 43742, 10, -4 }, { -26307, 10, -4 }, { 35756, 10, -4 }, { -19714, 10, -4 }, { -46993, 10, -4 }, { -52361, 10, -4 }, { -4335, 10, -4 }, { -2722, 10, -4 }, { -35638, 10, -4 }, { 25947, 10, -4 }, { 38393, 10, -4 }, { 50007, 10, -4 }, { 39741, 10, -4 }, { 5631, 10, -3 }, { -30807, 10, -4 }, { -53796, 10, -4 }, { -36286, 10, -4 }, { 34507, 10, -4 }, { -31666, 10, -4 }, { -44802, 10, -4 }, { -48472, 10, -4 }, { 1833, 10, -3 }, { 1158, 10, -4 }, { 5766, 10, -4 } }, y { { 12366, 10, -4 }, { 887, 10, -4 }, { 10409, 10, -4 }, { -21988, 10, -4 }, { 3846, 10, -4 }, { -4372, 10, -4 }, { -19717, 10, -4 }, { 19657, 10, -4 }, { -1454, 10, -3 }, { 37404, 10, -4 }, { -27582, 10, -4 }, { -15897, 10, -4 }, { -11247, 10, -4 }, { -9833, 10, -4 }, { 2229, 10, -4 }, { 1893, 10, -4 }, { 9296, 10, -4 }, { 14654, 10, -4 }, { -4257, 10, -4 }, { -6479, 10, -4 }, { -4354, 10, -4 }, { 11256, 10, -4 }, { 913, 10, -3 }, { 2611, 10, -3 }, { -23675, 10, -4 }, { 31686, 10, -4 }, { -2688, 10, -3 }, { -18789, 10, -4 }, { -8205, 10, -4 }, { 5018, 10, -4 }, { -611, 10, -4 }, { 1749, 10, -3 }, { 18007, 10, -4 }, { -12535, 10, -4 }, { 364, 10, -4 }, { -517, 10, -3 }, { 11145, 10, -4 }, { 20909, 10, -4 }, { 9441, 10, -4 }, { -12748, 10, -4 }, { 23496, 10, -4 }, { 28745, 10, -4 }, { -29113, 10, -4 }, { 6433, 10, -4 }, { 285, 10, -3 }, { -20658, 10, -4 }, { -1321, 10, -3 }, { 44553, 10, -4 }, { 34894, 10, -4 }, { 30409, 10, -4 }, { 39464, 10, -4 }, { -30407, 10, -4 }, { -34732, 10, -4 }, { -17916, 10, -4 } }, z { { -725, 10, -4 }, { 4994, 10, -4 }, { -6015, 10, -4 }, { 4425, 10, -4 }, { 4385, 10, -4 }, { 27488, 10, -4 }, { 11988, 10, -4 }, { -5729, 10, -4 }, { -13334, 10, -4 }, { -4229, 10, -4 }, { -4081, 10, -4 }, { -8371, 10, -4 }, { 5144, 10, -4 }, { 7765, 10, -4 }, { 7547, 10, -4 }, { -92, 10, -4 }, { 8153, 10, -4 }, { 2151, 10, -4 }, { 13253, 10, -4 }, { 88, 10, -2 }, { -628, 10, -3 }, { 1123, 10, -3 }, { -10494, 10, -4 }, { -6809, 10, -4 }, { -11753, 10, -4 }, { -12954, 10, -4 }, { -26457, 10, -4 }, { 11891, 10, -4 }, { 18486, 10, -4 }, { 18079, 10, -4 }, { -10746, 10, -4 }, { 13009, 10, -4 }, { 12582, 10, -4 }, { 9632, 10, -4 }, { 14248, 10, -4 }, { -9091, 10, -4 }, { 22058, 10, -4 }, { 7214, 10, -4 }, { -2146, 10, -3 }, { -1577, 10, -3 }, { -17379, 10, -4 }, { -4869, 10, -4 }, { 9573, 10, -4 }, { 13753, 10, -4 }, { 30835, 10, -4 }, { 9052, 10, -4 }, { -22832, 10, -4 }, { -10055, 10, -4 }, { -12091, 10, -4 }, { -23479, 10, -4 }, { -8671, 10, -4 }, { -29794, 10, -4 }, { -28354, 10, -4 }, { -32077, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EBDB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699262, 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 { 101628, 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 { "10759866 29 18338515378060703038", "10871710 139 17256255267986722964", "11405975 8 18114740443292143649", "12403259 118 18334283293222751760", "12553582 1 17275107232278792561", "12596599 1 15841259458776653213", "12633257 1 17677599861595237384", "13224815 77 17918275333269169427", "13583140 156 18040437711219513314", "14251764 38 18260265248171837589", "14840074 17 18195538214631501647", "15961568 22 16661491877692487036", "17349148 13 18059857246955777026", "17844677 252 18260834808074619993", "17980427 23 16153721924385353638", "17980427 26 17604410982378480850", "18681886 176 18272642468446824488", "200 152 18272083890152886561", "20645477 70 18200311005033185862", "20715895 44 18051120398791844173", "21033648 29 15791996858170186029", "21709351 56 18409729552006275372", "23557571 272 17023192668699106457", "23559900 14 18262791861757614264", "3472631 163 17896027768381489525", "4280585 95 17409655346449364430", "469060 322 17326902179641603770", "5081480 168 17415026572155819358", "5283173 99 18187640250542157753", "6287921 2 17345492395784594142", "9709674 26 18334858281832061233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4861, 10, -1 }, { 1073, 10, -2 }, { 345, 10, -2 }, { 173, 10, -2 }, { 57, 10, -2 }, { 109, 10, -2 }, { -7, 10, -2 }, { 335, 10, -2 }, { 11, 10, -2 }, { 109, 10, -2 }, { -199, 10, -2 }, { -135, 10, -2 }, { -83, 10, -2 }, { 102, 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 { 988388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 31, 38, 29, 49, 35, 37, 15, 18, 13, 43, 51, 42, 44, 25, 8, 47, 23, 11, 7, 20, 50, 6, 48, 3, 36, 45, 40, 34, 9, 4, 53, 32, 26, 27, 33, 2, 5, 41, 12, 19, 30, 10, 24, 28, 22, 16, 39, 21, 46, 14, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.3", "14 0.28", "15 0.56", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.56", "24 0.28", "25 0.57", "26 0.28", "27 0.06", "3 -0.56", "4 -0.68", "40 0.37", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.56", "9 -0.68" } }, { 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 { 94, 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 { "20", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "1 9 donor", "6 1 13 14 15 16 18 rings", "6 3 17 19 20 21 23 rings" } } }, count { heavy-atom 27, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }