PC-Compounds ::= { { id { id cid 35746174 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 19, 8, 13, 10, 14, 25, 25, 15, 20, 11, 12, 16, 10, 11, 12, 15, 18, 17, 26, 27, 14, 28, 29, 30, 31, 17, 32, 33, 25, 34, 35, 20, 21, 22, 23, 36, 24, 37, 24, 38, 39 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 15, lbottom 18, right 12, rtop 7, rbottom 27, 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 }, conformers { { x { { -21433, 10, -4 }, { 33254, 10, -4 }, { 47443, 10, -4 }, { -32131, 10, -4 }, { -4667, 10, -3 }, { -12616, 10, -4 }, { 11481, 10, -4 }, { 28699, 10, -4 }, { -13307, 10, -4 }, { 35632, 10, -4 }, { 16541, 10, -4 }, { -1153, 10, -4 }, { 47068, 10, -4 }, { 49793, 10, -4 }, { -15247, 10, -4 }, { 1854, 10, -3 }, { 30632, 10, -4 }, { -25702, 10, -4 }, { -20647, 10, -4 }, { -15662, 10, -4 }, { -24187, 10, -4 }, { -14175, 10, -4 }, { -2262, 10, -3 }, { -17681, 10, -4 }, { -35852, 10, -4 }, { 11267, 10, -4 }, { -492, 10, -4 }, { 49356, 10, -4 }, { 53125, 10, -4 }, { 60245, 10, -4 }, { 4343, 10, -3 }, { 14717, 10, -4 }, { 3602, 10, -3 }, { -23449, 10, -4 }, { -29968, 10, -4 }, { -2805, 10, -3 }, { -10324, 10, -4 }, { -25301, 10, -4 }, { -16528, 10, -4 } }, y { { 5615, 10, -4 }, { 8295, 10, -4 }, { -77, 10, -4 }, { -28992, 10, -4 }, { -19007, 10, -4 }, { 259, 10, -3 }, { -17931, 10, -4 }, { -1639, 10, -4 }, { -18272, 10, -4 }, { -5773, 10, -4 }, { -7616, 10, -4 }, { -24235, 10, -4 }, { 11216, 10, -4 }, { 12438, 10, -4 }, { -3786, 10, -4 }, { -22243, 10, -4 }, { -16182, 10, -4 }, { -26267, 10, -4 }, { 19645, 10, -4 }, { 16041, 10, -4 }, { 32885, 10, -4 }, { 26064, 10, -4 }, { 4261, 10, -3 }, { 39266, 10, -4 }, { -24644, 10, -4 }, { -4306, 10, -4 }, { -35006, 10, -4 }, { 20641, 10, -4 }, { 3301, 10, -4 }, { 15181, 10, -4 }, { 20062, 10, -4 }, { -30294, 10, -4 }, { -19542, 10, -4 }, { -36961, 10, -4 }, { -2314, 10, -3 }, { 35569, 10, -4 }, { 23561, 10, -4 }, { 5292, 10, -3 }, { 46965, 10, -4 } }, z { { -16478, 10, -4 }, { -14171, 10, -4 }, { 9484, 10, -4 }, { 13423, 10, -4 }, { -1138, 10, -4 }, { 7571, 10, -4 }, { -1327, 10, -4 }, { -5904, 10, -4 }, { -5888, 10, -4 }, { 55, 10, -2 }, { -9239, 10, -4 }, { -4825, 10, -4 }, { -11894, 10, -4 }, { 2973, 10, -4 }, { -3597, 10, -4 }, { 9907, 10, -4 }, { 13327, 10, -4 }, { -9129, 10, -4 }, { -6486, 10, -4 }, { 607, 10, -3 }, { -9537, 10, -4 }, { 15901, 10, -4 }, { 37, 10, -3 }, { 12931, 10, -4 }, { 2156, 10, -4 }, { -18157, 10, -4 }, { -6274, 10, -4 }, { -16965, 10, -4 }, { -16477, 10, -4 }, { 4708, 10, -4 }, { 7635, 10, -4 }, { 16138, 10, -4 }, { 22144, 10, -4 }, { -10095, 10, -4 }, { -18728, 10, -4 }, { -19322, 10, -4 }, { 25746, 10, -4 }, { -1785, 10, -4 }, { 20512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0221717E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732357, 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 { 50916, 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 { "10006869 2 18339923706654018227", "10670039 82 18338811095549881276", "10871710 139 18263942071010839356", "11582403 64 15361891931500058189", "11640471 11 18196646290160587772", "11725454 13 16014090313221477245", "12107183 9 17903341621145700434", "12156800 1 15332991521144732673", "12173636 292 18269834216395394605", "12788726 201 18336255791344852819", "13140716 1 18339081613474104265", "13899415 154 18195537110799169059", "13965767 371 17900820449277563100", "14347332 77 18342462543306029518", "14787075 74 17825948401403740098", "14955137 171 17837240390432549351", "17492 89 18334569110359333298", "19311894 1 18125749828137277772", "20510252 161 18411417336477383478", "20600515 1 17700154354259172999", "20715895 44 17900239932907882309", "21049683 271 17972601271554712631", "21864079 5 18196935470361491876", "22182937 141 18268711619165583840", "22749437 52 18124587588026560524", "22907989 373 18412819170942555533", "22956985 138 16890888674894690458", "23557571 272 18413387648561136622", "23558518 356 18050281475794088879", "283562 15 18408887368748534402", "3493558 16 17822002125786104341", "350125 39 18269004093680686030", "392239 28 18267302213084266416", "469060 322 18264502834630423208", "474 4 17547568176436756721", "5048184 11 18267587901524523604", "532947 4 17691958689190802093", "7164475 11 18411417311013560934", "7808743 9 18340774749981092696", "9981440 41 17841964755235850570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48988, 10, -2 }, { 838, 10, -2 }, { 495, 10, -2 }, { 145, 10, -2 }, { 91, 10, -1 }, { 257, 10, -2 }, { 4, 10, -2 }, { 112, 10, -2 }, { 5, 10, -2 }, { -667, 10, -2 }, { 101, 10, -2 }, { 4, 10, -2 }, { 35, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1070767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2665, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 34, 6, 29, 10, 22, 17, 35, 30, 5, 27, 14, 38, 13, 24, 23, 19, 12, 2, 26, 33, 39, 37, 15, 28, 31, 25, 21, 18, 16, 32, 20, 8, 4, 7, 9, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.08", "11 -0.15", "12 -0.18", "13 0.28", "14 0.28", "15 0.33", "16 -0.15", "17 -0.15", "18 0.03", "19 0.04", "2 -0.36", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.91", "26 0.15", "27 0.15", "3 -0.36", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "5 -0.9", "6 -0.57", "7 0.03", "8 0.08", "9 -0.09" } }, { 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 { 48, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 25 anion", "5 1 6 15 19 20 rings", "6 19 20 21 22 23 24 rings", "6 2 3 8 10 13 14 rings", "6 7 8 10 11 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }