PC-Compounds ::= { { id { id cid 3014258 }, 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 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 20 }, aid2 { 15, 38, 6, 6, 7, 7, 18, 19, 9, 10, 21, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 14, 29, 30, 15, 16, 17, 31, 32, 18, 19, 33, 34, 35, 36, 20, 20, 37 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -552, 10, -3 }, { -43555, 10, -4 }, { -26015, 10, -4 }, { -25092, 10, -4 }, { -42972, 10, -4 }, { -31836, 10, -4 }, { -31236, 10, -4 }, { 33725, 10, -4 }, { 19486, 10, -4 }, { 44121, 10, -4 }, { 8735, 10, -4 }, { 58353, 10, -4 }, { -5372, 10, -4 }, { 68743, 10, -4 }, { -11865, 10, -4 }, { -11655, 10, -4 }, { 82902, 10, -4 }, { -24913, 10, -4 }, { -24702, 10, -4 }, { -31333, 10, -4 }, { 34919, 10, -4 }, { 35368, 10, -4 }, { 18406, 10, -4 }, { 17868, 10, -4 }, { 42763, 10, -4 }, { 42583, 10, -4 }, { 1011, 10, -3 }, { 10233, 10, -4 }, { 59824, 10, -4 }, { 59778, 10, -4 }, { 67515, 10, -4 }, { 67219, 10, -4 }, { -627, 10, -3 }, { 84557, 10, -4 }, { 84865, 10, -4 }, { 90169, 10, -4 }, { -41506, 10, -4 }, { -9035, 10, -4 } }, y { { 22908, 10, -4 }, { 22135, 10, -4 }, { 33739, 10, -4 }, { -36468, 10, -4 }, { -25867, 10, -4 }, { 22798, 10, -4 }, { -25848, 10, -4 }, { -341, 10, -4 }, { -1202, 10, -4 }, { -1023, 10, -4 }, { -864, 10, -4 }, { -503, 10, -4 }, { -941, 10, -4 }, { -1527, 10, -4 }, { 10999, 10, -4 }, { -13149, 10, -4 }, { -679, 10, -4 }, { 10729, 10, -4 }, { -13417, 10, -4 }, { -1478, 10, -4 }, { 9017, 10, -4 }, { -8572, 10, -4 }, { -10421, 10, -4 }, { 7113, 10, -4 }, { -10297, 10, -4 }, { 7308, 10, -4 }, { -9468, 10, -4 }, { 7914, 10, -4 }, { -8706, 10, -4 }, { 8868, 10, -4 }, { -11002, 10, -4 }, { 6544, 10, -4 }, { -22319, 10, -4 }, { 8841, 10, -4 }, { -8799, 10, -4 }, { -1443, 10, -4 }, { -1722, 10, -4 }, { 29687, 10, -4 } }, z { { -6213, 10, -4 }, { 8133, 10, -4 }, { 1838, 10, -4 }, { -493, 10, -4 }, { 6565, 10, -4 }, { 3725, 10, -4 }, { 2127, 10, -4 }, { -6927, 10, -4 }, { -1346, 10, -4 }, { 428, 10, -3 }, { -12268, 10, -4 }, { -1301, 10, -4 }, { -694, 10, -3 }, { 9862, 10, -4 }, { -4151, 10, -4 }, { -4912, 10, -4 }, { 4387, 10, -4 }, { 771, 10, -4 }, { 1, 10, -3 }, { 2852, 10, -4 }, { -12518, 10, -4 }, { -13986, 10, -4 }, { 4512, 10, -4 }, { 5634, 10, -4 }, { 9978, 10, -4 }, { 11244, 10, -4 }, { -18955, 10, -4 }, { -18685, 10, -4 }, { -8431, 10, -4 }, { -6821, 10, -4 }, { 15237, 10, -4 }, { 17122, 10, -4 }, { -7177, 10, -4 }, { -758, 10, -4 }, { -2687, 10, -4 }, { 12537, 10, -4 }, { 6689, 10, -4 }, { -238, 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 "002DFE7200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 476338, 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 { 55997, 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 18342163476411461794", "10411042 1 18122906692799513975", "10912923 1 17967254213559757572", "11315181 36 18187643631065807508", "11545043 162 18272645771318691298", "12091667 2 17917704713406042806", "12107183 9 17903067842634079714", "12523318 42 18341611551138435682", "12596602 18 18411133646325781040", "12616971 3 17240491299623126724", "13140716 1 18195542600051683899", "13583140 156 17917987283225146718", "14178342 30 18335990795904442798", "14420673 8 18121783821034733526", "14844126 61 18336548304308509931", "15042514 8 18409177614617668967", "15099037 37 18341899618531002855", "15183329 4 13183020706015142692", "15348495 7 18343295982088905200", "17780758 139 18334853935478170818", "17844677 252 18339928207942982384", "18927931 339 18341332279411441358", "21065198 48 18260834851720437180", "21650355 55 18338801216602600791", "220451 1 18040997307557713666", "22224240 67 18199197192172441897", "23081809 10 17749110003008073894", "23402539 116 18186795903232257814", "23522609 53 17822877303252300676", "23557571 272 18129401378781574172", "23559900 14 18192422181013594980", "25147074 1 17968110762797737124", "3663271 9 18334568050419114034", "5104073 3 18339915000982007184", "5364581 5 18199176468781159072", "5924683 9 18409164433015235190", "5969126 39 18058719325577794247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37228, 10, -2 }, { 1497, 10, -2 }, { 305, 10, -2 }, { 89, 10, -2 }, { 4089, 10, -2 }, { 41, 10, -2 }, { 7, 10, -2 }, { 1, 10, 0 }, { -528, 10, -2 }, { -739, 10, -2 }, { -45, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { -17, 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 { 757121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2172, 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 { 2, 34, 3, 50, 30, 51, 7, 9, 6, 13, 26, 38, 11, 48, 52, 21, 32, 31, 47, 39, 18, 44, 27, 4, 24, 16, 45, 41, 25, 5, 40, 1, 22, 46, 29, 8, 36, 42, 54, 12, 19, 49, 20, 15, 28, 35, 37, 17, 10, 33, 43, 14, 53, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "11 0.14", "13 -0.14", "15 0.08", "16 -0.15", "18 0.13", "19 0.13", "2 -0.52", "20 -0.15", "3 -0.52", "33 0.15", "37 0.15", "38 0.45", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91" } }, { 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 { 8, 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 1 donor", "1 17 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 8 9 11 hydrophobe", "6 13 15 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 6 } } }