PC-Compounds ::= { { id { id cid 44283251 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, parity clockwise, 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 }, conformers { { x { { -23688, 10, -4 }, { -27154, 10, -4 }, { -48475, 10, -4 }, { 3897, 10, -3 }, { -975, 10, -4 }, { 9462, 10, -4 }, { 17306, 10, -4 }, { 41413, 10, -4 }, { -1246, 10, -3 }, { -17633, 10, -4 }, { -30304, 10, -4 }, { -35402, 10, -4 }, { -44676, 10, -4 }, { 12379, 10, -4 }, { 18674, 10, -4 }, { -2236, 10, -4 }, { 33302, 10, -4 }, { 40749, 10, -4 }, { 30749, 10, -4 }, { -8698, 10, -4 }, { -1031, 10, -3 }, { -20192, 10, -4 }, { -37547, 10, -4 }, { -40252, 10, -4 }, { -39655, 10, -4 }, { -53673, 10, -4 }, { -11811, 10, -4 }, { 35081, 10, -4 }, { -23272, 10, -4 }, { 10957, 10, -4 }, { 51139, 10, -4 }, { 3658, 10, -3 }, { -5442, 10, -3 }, { 32161, 10, -4 }, { 3456, 10, -3 } }, y { { -1145, 10, -4 }, { 711, 10, -4 }, { 11076, 10, -4 }, { 16069, 10, -4 }, { 457, 10, -4 }, { 18746, 10, -4 }, { -13913, 10, -4 }, { -12029, 10, -4 }, { -8638, 10, -4 }, { -17095, 10, -4 }, { -9948, 10, -4 }, { -4693, 10, -4 }, { 729, 10, -3 }, { -2241, 10, -4 }, { 9136, 10, -4 }, { 13209, 10, -4 }, { 11314, 10, -4 }, { -1341, 10, -4 }, { -16965, 10, -4 }, { -14848, 10, -4 }, { -18206, 10, -4 }, { -27079, 10, -4 }, { -16485, 10, -4 }, { -12762, 10, -4 }, { 15905, 10, -4 }, { 4897, 10, -4 }, { 17999, 10, -4 }, { 19034, 10, -4 }, { -3203, 10, -4 }, { -20877, 10, -4 }, { 1428, 10, -4 }, { -5354, 10, -4 }, { 18725, 10, -4 }, { -25553, 10, -4 }, { 2445, 10, -3 } }, z { { -10086, 10, -4 }, { 19652, 10, -4 }, { -14831, 10, -4 }, { -8453, 10, -4 }, { -1215, 10, -4 }, { 6017, 10, -4 }, { -6359, 10, -4 }, { -1949, 10, -4 }, { -5044, 10, -4 }, { 6626, 10, -4 }, { 10793, 10, -4 }, { -2533, 10, -4 }, { -1699, 10, -4 }, { -1843, 10, -4 }, { 26, 10, -2 }, { 3612, 10, -4 }, { 3734, 10, -4 }, { 8116, 10, -4 }, { -7136, 10, -4 }, { -13229, 10, -4 }, { 14683, 10, -4 }, { 2875, 10, -4 }, { 1574, 10, -3 }, { -8176, 10, -4 }, { 2813, 10, -4 }, { 4051, 10, -4 }, { 5104, 10, -4 }, { 11322, 10, -4 }, { 27663, 10, -4 }, { -10176, 10, -4 }, { 10285, 10, -4 }, { 17439, 10, -4 }, { -14, 10, -1 }, { -13915, 10, -4 }, { -10668, 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 "02A3B57300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394932, 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 { 66017, 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 { "1100329 8 14229836511540332939", "11405975 8 17603580842034886376", "11471102 20 18343299271305807876", "116883 192 18338798901578753300", "11796584 16 17458344096633844586", "12236239 1 16988841670768960063", "124424 183 18410290315715477649", "12500047 106 18335416923906995251", "12553582 1 18201733867901345456", "12670546 56 16630524020741409370", "13296908 3 18113901593250381290", "13571099 22 18272087192998392159", "13675066 3 18334858354730337401", "14144814 61 17988650713166011642", "15219456 202 18335422399805616382", "15375358 24 18409443687245745583", "15653759 3 17749108915379255451", "16945 1 18201721812007071744", "17349148 13 16845857909980055901", "17834072 14 18413105048038977530", "18186145 218 17458058279075301694", "192875 21 17489866021117348625", "200 152 17418086620759061189", "20279233 1 18334859428477702255", "20645477 70 18343019969435252494", "23557571 272 17531252810833114364", "23559900 14 18335984182155959942", "26918003 58 18334853909755853066", "2748010 2 18200310992775999092", "296302 2 18335984254595053224", "3268164 11 14333407822833469753", "34934 24 18272079535325001942", "4072396 5 18270381837974526802", "495365 180 17916850430845621088", "5104073 3 18408885169730060785", "633830 44 17676201407522157934", "77492 1 17060344036635037007", "81228 2 18124048835871334336", "9709674 26 18337955691908075019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 895, 10, -2 }, { 177, 10, -2 }, { 115, 10, -2 }, { 197, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { -79, 10, -2 }, { -113, 10, -2 }, { -89, 10, -2 }, { -8, 10, -2 }, { 87, 10, -2 }, { -2, 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 { 741577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 191, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 15, 26, 3, 14, 13, 16, 24, 19, 10, 12, 9, 18, 8, 7, 4, 5, 6, 23, 17, 20, 11, 2, 21, 25 } } } } }, 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 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }