PC-Compounds ::= { { id { id cid 67570626 }, 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 { f, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 25, 16, 17, 14, 10, 14, 36, 15, 27, 46, 17, 29, 27, 33, 9, 10, 34, 35, 12, 13, 26, 14, 17, 24, 22, 37, 23, 38, 18, 19, 20, 21, 20, 39, 21, 40, 41, 42, 25, 43, 25, 44, 28, 45, 47, 48, 30, 29, 49, 50, 31, 51, 32, 52, 33, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, 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 { { 30122, 10, -4 }, { -20437, 10, -4 }, { -53082, 10, -4 }, { -31848, 10, -4 }, { 35169, 10, -4 }, { -23736, 10, -4 }, { 42644, 10, -4 }, { -25453, 10, -4 }, { -10707, 10, -4 }, { -33582, 10, -4 }, { -37941, 10, -4 }, { -4053, 10, -4 }, { -3568, 10, -4 }, { -41763, 10, -4 }, { 21115, 10, -4 }, { -6683, 10, -4 }, { -27543, 10, -4 }, { 14006, 10, -4 }, { 14324, 10, -4 }, { 107, 10, -4 }, { 425, 10, -4 }, { 974, 10, -3 }, { 10225, 10, -4 }, { -44878, 10, -4 }, { 16878, 10, -4 }, { -41998, 10, -4 }, { 44982, 10, -4 }, { -41257, 10, -4 }, { -3071, 10, -3 }, { 56533, 10, -4 }, { 66314, 10, -4 }, { 64275, 10, -4 }, { 52377, 10, -4 }, { -28124, 10, -4 }, { -28337, 10, -4 }, { -23698, 10, -4 }, { -95, 10, -2 }, { -859, 10, -3 }, { 19063, 10, -4 }, { 19745, 10, -4 }, { -5173, 10, -4 }, { -4815, 10, -4 }, { 14924, 10, -4 }, { 15793, 10, -4 }, { -53104, 10, -4 }, { 39083, 10, -4 }, { -47413, 10, -4 }, { -43286, 10, -4 }, { -46518, 10, -4 }, { -2749, 10, -3 }, { 58052, 10, -4 }, { 75507, 10, -4 }, { 71758, 10, -4 }, { 50303, 10, -4 } }, y { { 28155, 10, -4 }, { -13683, 10, -4 }, { 3056, 10, -4 }, { 1073, 10, -3 }, { -18014, 10, -4 }, { -32001, 10, -4 }, { 965, 10, -4 }, { 34099, 10, -4 }, { 32525, 10, -4 }, { 23806, 10, -4 }, { -12593, 10, -4 }, { 39068, 10, -4 }, { 24503, 10, -4 }, { 1123, 10, -4 }, { -16932, 10, -4 }, { -14761, 10, -4 }, { -1952, 10, -3 }, { -13561, 10, -4 }, { -19221, 10, -4 }, { -12475, 10, -4 }, { -18134, 10, -4 }, { 37594, 10, -4 }, { 23028, 10, -4 }, { -18878, 10, -4 }, { 29574, 10, -4 }, { 27024, 10, -4 }, { -11623, 10, -4 }, { -31718, 10, -4 }, { -3779, 10, -3 }, { -18761, 10, -4 }, { -12584, 10, -4 }, { 359, 10, -4 }, { 6642, 10, -4 }, { 33558, 10, -4 }, { 44255, 10, -4 }, { 8404, 10, -4 }, { 45332, 10, -4 }, { 19387, 10, -4 }, { -1181, 10, -3 }, { -21844, 10, -4 }, { -9687, 10, -4 }, { -19923, 10, -4 }, { 4268, 10, -3 }, { 16796, 10, -4 }, { -13871, 10, -4 }, { -23351, 10, -4 }, { 19941, 10, -4 }, { 37445, 10, -4 }, { -3681, 10, -3 }, { -47798, 10, -4 }, { -28865, 10, -4 }, { -17847, 10, -4 }, { 5368, 10, -4 }, { 16733, 10, -4 } }, z { { -499, 10, -4 }, { -11628, 10, -4 }, { -4094, 10, -4 }, { 1472, 10, -4 }, { -9828, 10, -4 }, { 2076, 10, -4 }, { 2341, 10, -4 }, { 5405, 10, -4 }, { 3837, 10, -4 }, { -2168, 10, -4 }, { 453, 10, -3 }, { -6529, 10, -4 }, { 1274, 10, -3 }, { 274, 10, -4 }, { -1028, 10, -3 }, { -11181, 10, -4 }, { -146, 10, -3 }, { 1237, 10, -4 }, { -22248, 10, -4 }, { 787, 10, -4 }, { -22699, 10, -4 }, { -7991, 10, -4 }, { 1128, 10, -3 }, { 14811, 10, -4 }, { 913, 10, -4 }, { -12093, 10, -4 }, { -2004, 10, -4 }, { 18732, 10, -4 }, { 12106, 10, -4 }, { 755, 10, -4 }, { 8471, 10, -4 }, { 13125, 10, -4 }, { 9811, 10, -4 }, { 1605, 10, -3 }, { 2367, 10, -4 }, { 7063, 10, -4 }, { -13545, 10, -4 }, { 20908, 10, -4 }, { 10695, 10, -4 }, { -31298, 10, -4 }, { 9867, 10, -4 }, { -32047, 10, -4 }, { -16065, 10, -4 }, { 18215, 10, -4 }, { 19845, 10, -4 }, { -17546, 10, -4 }, { -18226, 10, -4 }, { -14898, 10, -4 }, { 26725, 10, -4 }, { 14788, 10, -4 }, { -2902, 10, -4 }, { 10856, 10, -4 }, { 19158, 10, -4 }, { 13212, 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 "04070BC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1189449, 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 { 55871, 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 { "10256941 240 17176298284251731956", "10675989 125 16967726365691098413", "10838868 158 17898021375771562762", "11135609 12 18336272318394962297", "11828532 37 17825117158466893979", "12422481 6 18201444696290207352", "12608794 3 18195274203150085721", "13402501 40 18200306615582156877", "13561361 72 18340477869177945240", "14040221 10 16771862980955150672", "150020 26 18127131002954908145", "15264996 154 17900840537071747870", "15815584 197 18200889395484526398", "15968369 153 18131062758358696644", "16112460 7 17912653401821215193", "20721686 56 18339918328589591920", "20764821 26 18266756829657835789", "21033648 29 17774989185825268762", "22182313 1 17845386474582246822", "22956985 138 17540825327133181475", "354706 109 18125412273229322728", "373842 8 18411697703589772180", "4144715 1 18336554845739016586", "437795 96 18412820287523314938", "463206 1 18338803312410368048", "469060 322 17459190699201643884", "57091435 65 17978799226488975621" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64019, 10, -2 }, { 1235, 10, -2 }, { 567, 10, -2 }, { 16, 10, -1 }, { 1537, 10, -2 }, { 355, 10, -2 }, { -39, 10, -2 }, { -554, 10, -2 }, { 458, 10, -2 }, { -454, 10, -2 }, { 44, 10, -2 }, { -15, 10, -2 }, { -96, 10, -2 }, { 232, 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 { 1400294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3446, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 17, 41, 66, 93, 15, 77, 54, 76, 68, 32, 4, 53, 84, 30, 33, 61, 19, 49, 51, 55, 3, 31, 7, 20, 57, 67, 74, 87, 34, 82, 43, 71, 25, 2, 89, 29, 37, 83, 81, 11, 23, 92, 64, 79, 62, 63, 24, 69, 46, 27, 16, 75, 56, 47, 8, 73, 12, 86, 26, 38, 6, 44, 65, 45, 60, 35, 40, 10, 88, 22, 72, 80, 21, 42, 58, 36, 52, 9, 85, 50, 18, 5, 28, 90, 13, 39, 78, 59, 91, 48, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.19", "10 -0.03", "11 0.09", "12 -0.15", "13 -0.15", "14 0.54", "15 0.1", "16 0.08", "17 0.39", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.3", "27 0.41", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.16", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.54", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62", "8 0.28", "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 { 9, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 15 16 18 19 20 21 rings", "6 6 11 17 24 28 29 rings", "6 7 27 30 31 32 33 rings", "6 9 12 13 22 23 25 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }