PC-Compounds ::= { { id { id cid 70382165 }, 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 { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 7, 10, 8, 9, 7, 11, 5, 7, 23, 24, 6, 20, 12, 13, 16, 17, 25, 14, 15, 11, 18, 19, 14, 26, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 21, 36, 22, 37, 38, 39, 22, 40, 41 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 30686, 10, -4 }, { -40127, 10, -4 }, { 17875, 10, -4 }, { 13119, 10, -4 }, { 1282, 10, -4 }, { -9595, 10, -4 }, { 19764, 10, -4 }, { -38826, 10, -4 }, { -30112, 10, -4 }, { 33342, 10, -4 }, { 25596, 10, -4 }, { -16851, 10, -4 }, { -12596, 10, -4 }, { -2711, 10, -3 }, { -22855, 10, -4 }, { -50425, 10, -4 }, { -38344, 10, -4 }, { 41681, 10, -4 }, { 26236, 10, -4 }, { 614, 10, -4 }, { 4213, 10, -3 }, { 34516, 10, -4 }, { 20499, 10, -4 }, { 9572, 10, -4 }, { -2947, 10, -3 }, { -14709, 10, -4 }, { -7014, 10, -4 }, { -32725, 10, -4 }, { -25137, 10, -4 }, { -50585, 10, -4 }, { -49782, 10, -4 }, { -6001, 10, -3 }, { -29881, 10, -4 }, { -37357, 10, -4 }, { -47386, 10, -4 }, { 47654, 10, -4 }, { 20328, 10, -4 }, { 8514, 10, -4 }, { -7792, 10, -4 }, { 4852, 10, -3 }, { 34993, 10, -4 } }, y { { -12898, 10, -4 }, { 8134, 10, -4 }, { -1674, 10, -4 }, { -2578, 10, -3 }, { -29491, 10, -4 }, { -19587, 10, -4 }, { -13085, 10, -4 }, { 20488, 10, -4 }, { -952, 10, -4 }, { 3944, 10, -4 }, { 819, 10, -3 }, { -1525, 10, -3 }, { -14605, 10, -4 }, { -5933, 10, -4 }, { -5288, 10, -4 }, { 21965, 10, -4 }, { 31919, 10, -4 }, { 12761, 10, -4 }, { 21748, 10, -4 }, { -41312, 10, -4 }, { 26124, 10, -4 }, { 30582, 10, -4 }, { -33917, 10, -4 }, { -25077, 10, -4 }, { 20822, 10, -4 }, { -19074, 10, -4 }, { -17809, 10, -4 }, { -2754, 10, -4 }, { -1425, 10, -4 }, { 137, 10, -2 }, { 3137, 10, -3 }, { 2169, 10, -3 }, { 30651, 10, -4 }, { 41593, 10, -4 }, { 32077, 10, -4 }, { 9352, 10, -4 }, { 25337, 10, -4 }, { -4868, 10, -3 }, { -43988, 10, -4 }, { 33115, 10, -4 }, { 41013, 10, -4 } }, z { { 6934, 10, -4 }, { 5388, 10, -4 }, { -12435, 10, -4 }, { -9893, 10, -4 }, { -1004, 10, -4 }, { 672, 10, -4 }, { -6228, 10, -4 }, { -1633, 10, -4 }, { 3838, 10, -4 }, { 4362, 10, -4 }, { -6476, 10, -4 }, { -10423, 10, -4 }, { 13351, 10, -4 }, { -884, 10, -3 }, { 14935, 10, -4 }, { -1136, 10, -3 }, { 8392, 10, -4 }, { 11425, 10, -4 }, { -1036, 10, -3 }, { 535, 10, -3 }, { 7375, 10, -4 }, { -3373, 10, -4 }, { -998, 10, -3 }, { -20263, 10, -4 }, { -7383, 10, -4 }, { -20371, 10, -4 }, { 22115, 10, -4 }, { -17575, 10, -4 }, { 24831, 10, -4 }, { -18536, 10, -4 }, { -16917, 10, -4 }, { -6059, 10, -4 }, { 15229, 10, -4 }, { 3375, 10, -4 }, { 14576, 10, -4 }, { 19826, 10, -4 }, { -1874, 10, -3 }, { 4309, 10, -4 }, { 11677, 10, -4 }, { 12707, 10, -4 }, { -6378, 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 "0431F25500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 599138, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35593, 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 { "10670039 82 18121515801878974756", "10937287 8 18411416219890965773", "11221954 11 18409176518836649015", "11370993 70 18411417319160357728", "11640471 11 18202562890862631782", "12107183 9 18335685145337187818", "12156800 1 12124068287490503170", "12173636 292 18338238287934534095", "12403260 363 18338222842989648455", "12633257 1 16153712032932914443", "12788726 201 18050550027040158531", "12978246 48 18264492956222232689", "13134695 92 17689160011086413479", "13590594 115 17330561938538783643", "13965767 371 18113891633236942310", "14251764 38 18338800018317872257", "14251764 75 18342751697436553329", "14466204 15 18192708934916458842", "14468879 13 18335427889153583921", "14848178 96 18340206297736741205", "14957384 54 18335977657894480664", "15003188 8 18335969926616478084", "15295992 7 18116163185647790227", "15422964 175 9078825230467994143", "20567600 299 17908423558945330189", "20621476 13 18265612091734808749", "20715895 44 18266730286718138225", "21304303 282 17842241991164346870", "21427221 339 18115568470643359338", "21475661 188 18115304454424168757", "21713013 43 11527956646446919731", "21860390 5 17983016643886959287", "21864079 5 18411419535426363758", "22749437 52 18412548695292914633", "23379529 103 7925369458079273576", "43658 37 18411980222401421039", "469060 322 17330010490782555906", "474 4 18337668616462516619", "5048184 11 18339929328164795892", "6328613 192 18335987554122005988", "7808743 9 18050297160903617716", "84936 182 18271523096225529483", "9981440 41 18337385036841256691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44575, 10, -2 }, { 913, 10, -2 }, { 468, 10, -2 }, { 132, 10, -2 }, { 352, 10, -2 }, { 76, 10, -2 }, { 7, 10, -2 }, { -1088, 10, -2 }, { 63, 10, -2 }, { -14, 10, -2 }, { 12, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9454, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 6, 117, 104, 100, 58, 31, 43, 14, 77, 82, 12, 110, 119, 39, 13, 15, 81, 73, 69, 116, 84, 93, 37, 64, 19, 56, 85, 98, 30, 99, 68, 118, 29, 55, 10, 60, 27, 40, 26, 52, 59, 49, 105, 57, 80, 76, 103, 108, 88, 36, 70, 44, 53, 33, 75, 87, 42, 35, 25, 106, 65, 71, 38, 97, 63, 48, 101, 113, 8, 78, 96, 18, 89, 90, 54, 28, 9, 102, 86, 83, 107, 51, 114, 50, 79, 17, 94, 41, 24, 3, 67, 46, 23, 120, 47, 2, 20, 21, 7, 112, 4, 74, 92, 66, 62, 45, 111, 34, 32, 95, 11, 22, 5, 61, 109, 72, 91, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.3", "21 -0.15", "22 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.32", "40 0.15", "41 0.15", "5 -0.17", "6 0.03", "7 0.2", "8 0.28", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "3 8 16 17 hydrophobe", "5 1 3 7 10 11 rings", "6 10 11 18 19 21 22 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 2 } } }