PC-Compounds ::= { { id { id cid 67244522 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 5, 12, 6, 8, 12, 7, 9, 28, 12, 13, 13, 9, 10, 22, 8, 11, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 14, 15, 35, 36, 16, 17, 18, 37, 19, 38, 20, 21, 20, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 9, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 8, bottom 11, below 23, parity any, 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 }, conformers { { x { { -9394, 10, -4 }, { -23857, 10, -4 }, { -48453, 10, -4 }, { -1028, 10, -4 }, { 6358, 10, -4 }, { -3281, 10, -3 }, { -40274, 10, -4 }, { -25473, 10, -4 }, { -47277, 10, -4 }, { -28142, 10, -4 }, { -42019, 10, -4 }, { -11688, 10, -4 }, { 874, 10, -3 }, { 21917, 10, -4 }, { 31121, 10, -4 }, { 29458, 10, -4 }, { 41213, 10, -4 }, { 37885, 10, -4 }, { 49639, 10, -4 }, { 47977, 10, -4 }, { 36108, 10, -4 }, { -33087, 10, -4 }, { -43828, 10, -4 }, { -19968, 10, -4 }, { -21153, 10, -4 }, { -51014, 10, -4 }, { -53747, 10, -4 }, { -58217, 10, -4 }, { -28139, 10, -4 }, { -17974, 10, -4 }, { -3471, 10, -3 }, { -3878, 10, -3 }, { -525, 10, -2 }, { -36121, 10, -4 }, { 20539, 10, -4 }, { 27032, 10, -4 }, { 21612, 10, -4 }, { 42601, 10, -4 }, { 57494, 10, -4 }, { 54619, 10, -4 }, { 39488, 10, -4 }, { 25559, 10, -4 }, { 41831, 10, -4 } }, y { { -26572, 10, -4 }, { -381, 10, -3 }, { 9992, 10, -4 }, { -5427, 10, -4 }, { -27173, 10, -4 }, { -8308, 10, -4 }, { 13284, 10, -4 }, { 10026, 10, -4 }, { -4249, 10, -4 }, { -2622, 10, -4 }, { 28092, 10, -4 }, { -10416, 10, -4 }, { -15239, 10, -4 }, { -1241, 10, -3 }, { -3977, 10, -4 }, { 9861, 10, -4 }, { -10095, 10, -4 }, { 17582, 10, -4 }, { -2375, 10, -4 }, { 11463, 10, -4 }, { 32375, 10, -4 }, { -19225, 10, -4 }, { 744, 10, -3 }, { 11538, 10, -4 }, { 16873, 10, -4 }, { -10162, 10, -4 }, { -6568, 10, -4 }, { 12224, 10, -4 }, { 8327, 10, -4 }, { -5903, 10, -4 }, { -6018, 10, -4 }, { 34488, 10, -4 }, { 30426, 10, -4 }, { 30782, 10, -4 }, { -7207, 10, -4 }, { -21769, 10, -4 }, { 14638, 10, -4 }, { -20868, 10, -4 }, { -7139, 10, -4 }, { 17368, 10, -4 }, { 36392, 10, -4 }, { 3512, 10, -3 }, { 37174, 10, -4 } }, z { { 2498, 10, -4 }, { -811, 10, -4 }, { 373, 10, -3 }, { -868, 10, -3 }, { -312, 10, -3 }, { 10034, 10, -4 }, { -7986, 10, -4 }, { -5487, 10, -4 }, { 6828, 10, -4 }, { 23488, 10, -4 }, { -11313, 10, -4 }, { -2816, 10, -4 }, { -856, 10, -3 }, { -14504, 10, -4 }, { -5778, 10, -4 }, { -5217, 10, -4 }, { 166, 10, -3 }, { 2779, 10, -4 }, { 9659, 10, -4 }, { 10217, 10, -4 }, { 3379, 10, -4 }, { 10857, 10, -4 }, { -1658, 10, -3 }, { -14861, 10, -4 }, { 1923, 10, -4 }, { -1634, 10, -4 }, { 15367, 10, -4 }, { 1812, 10, -4 }, { 23568, 10, -4 }, { 25879, 10, -4 }, { 31569, 10, -4 }, { -3025, 10, -4 }, { -13491, 10, -4 }, { -20142, 10, -4 }, { -24079, 10, -4 }, { -17128, 10, -4 }, { -11037, 10, -4 }, { 1328, 10, -4 }, { 15452, 10, -4 }, { 16472, 10, -4 }, { 12993, 10, -4 }, { 2296, 10, -4 }, { -4622, 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 "040211EA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 430523, 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 { 35748, 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 { "10319926 262 18040716931164424114", "10763959 59 18340211804353930252", "11552529 35 16662069133907313658", "12403259 118 18113898268861298309", "12403259 415 18410583855002264878", "12596602 18 16081376301008027757", "12633257 1 18338510937233090106", "12670546 177 12607396702490749474", "12769317 202 18200584813540934248", "12892183 10 17822012068297835418", "12925494 130 18121495757419987241", "13103583 49 16225766298561066008", "13402501 40 18337103480054841493", "13583140 156 17386267870478659590", "13914758 101 14273729647914884271", "14178342 30 17313397690615160227", "14251764 38 18411984624300651865", "14466204 15 18192423083362772752", "14957384 54 18335409175896574938", "15188451 53 16733545052124307107", "15537594 2 12179851597740557624", "16988056 13 12738090994061325739", "1813 80 12468641582113876722", "18186145 218 18130804329770132662", "193927 3 11674875555151475762", "20281475 54 8358273548295747790", "20715895 44 18268706126055815449", "20871999 31 11959727174873154855", "21033648 29 18335704918549089932", "212916 134 17168428160571500465", "21315764 268 18334289881591735989", "21388113 180 18410569587137387820", "21475661 188 18337103484507583572", "21713013 43 11600005444407681960", "22950370 63 8718830915818895743", "23227448 37 18271523203673662503", "23559900 14 18050002195244934107", "314194 84 11674884402652282296", "341906 21 17894918407929116221", "351380 180 18409445869078420078", "351380 3 13045941304880754672", "4259306 186 8070035445328863914", "465052 167 12468362344656164000", "474 4 18131356310376930218", "49207404 50 18334301971781957094", "5081480 168 17272319884587846068", "5104073 3 18044103358896398475", "6328613 192 18411142463904546100", "633830 44 17345774991916333159", "7808743 9 18049449433317741300", "88748 71 8573619502055661856", "960060 61 8574434197031981346", "9981440 41 18114463354130962267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4161, 10, -1 }, { 1159, 10, -2 }, { 301, 10, -2 }, { 138, 10, -2 }, { 55, 10, -2 }, { 105, 10, -2 }, { 46, 10, -2 }, { 663, 10, -2 }, { 273, 10, -2 }, { 32, 10, -2 }, { -47, 10, -2 }, { -62, 10, -2 }, { -6, 10, -2 }, { 186, 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 { 86118, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 24, 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 { 2, 236, 249, 229, 51, 147, 139, 273, 117, 151, 25, 202, 175, 248, 132, 131, 221, 67, 112, 134, 93, 103, 263, 219, 178, 253, 53, 69, 244, 251, 258, 185, 153, 274, 239, 180, 193, 157, 207, 88, 133, 45, 155, 234, 241, 270, 268, 208, 122, 220, 120, 128, 77, 255, 163, 140, 218, 235, 10, 257, 237, 80, 245, 159, 177, 181, 58, 124, 201, 165, 142, 101, 108, 127, 250, 87, 227, 192, 213, 210, 170, 262, 20, 137, 179, 172, 164, 223, 110, 135, 24, 203, 216, 59, 85, 231, 54, 61, 240, 187, 22, 66, 150, 158, 167, 162, 94, 171, 264, 126, 199, 130, 190, 71, 81, 243, 96, 200, 247, 111, 40, 33, 168, 189, 136, 32, 56, 267, 259, 138, 62, 194, 141, 226, 39, 173, 60, 269, 83, 230, 152, 115, 79, 64, 72, 233, 183, 65, 265, 118, 41, 125, 260, 50, 154, 206, 7, 12, 42, 4, 266, 70, 225, 222, 232, 30, 13, 217, 272, 18, 188, 149, 144, 166, 90, 23, 105, 107, 76, 84, 15, 224, 211, 246, 169, 261, 34, 116, 195, 228, 68, 174, 82, 176, 21, 252, 148, 254, 92, 113, 197, 212, 44, 146, 160, 78, 238, 184, 205, 17, 31, 26, 86, 14, 161, 242, 46, 98, 271, 182, 104, 214, 109, 37, 63, 191, 196, 89, 256, 204, 11, 38, 209, 119, 123, 5, 106, 97, 75, 143, 19, 3, 28, 36, 6, 186, 73, 114, 198, 121, 156, 91, 99, 16, 215, 49, 52, 47, 129, 43, 35, 102, 55, 1, 9, 100, 74, 48, 8, 57, 95, 29, 145, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "12 0.46", "13 0.34", "14 0.32", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.82", "20 -0.15", "21 0.14", "28 0.36", "3 -0.9", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.51", "6 0.37", "7 0.27", "8 0.37", "9 0.27" } }, { 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 { 42, 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 { "7", "1 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 13 cation", "5 1 4 5 12 13 rings", "6 15 16 17 18 19 20 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }