PC-Compounds ::= { { id { id cid 51180405 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 21, 9, 10, 6, 7, 9, 8, 10, 25, 8, 12, 10, 23, 24, 13, 11, 14, 17, 15, 26, 16, 27, 18, 16, 28, 29, 19, 30, 20, 31, 20, 32, 33, 22, 34, 35, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 { { 20901, 10, -4 }, { 2848, 10, -4 }, { -7627, 10, -4 }, { -5403, 10, -4 }, { -24105, 10, -4 }, { -19331, 10, -4 }, { -189, 10, -3 }, { -28407, 10, -4 }, { 4548, 10, -4 }, { -11231, 10, -4 }, { 18622, 10, -4 }, { -24439, 10, -4 }, { -42039, 10, -4 }, { 26249, 10, -4 }, { -38058, 10, -4 }, { -4685, 10, -3 }, { 24287, 10, -4 }, { 39542, 10, -4 }, { 37582, 10, -4 }, { 4521, 10, -3 }, { 20696, 10, -4 }, { 8895, 10, -4 }, { -1374, 10, -4 }, { 7971, 10, -4 }, { -30906, 10, -4 }, { -18353, 10, -4 }, { -48988, 10, -4 }, { -41781, 10, -4 }, { -57415, 10, -4 }, { 18438, 10, -4 }, { 4564, 10, -3 }, { 41995, 10, -4 }, { 55566, 10, -4 }, { 30011, 10, -4 }, { 1985, 10, -3 }, { 8514, 10, -4 }, { -487, 10, -4 }, { 9505, 10, -4 } }, y { { 5036, 10, -4 }, { -21842, 10, -4 }, { 29895, 10, -4 }, { -3853, 10, -4 }, { 168, 10, -2 }, { -5709, 10, -4 }, { 7279, 10, -4 }, { 4634, 10, -4 }, { -12258, 10, -4 }, { 19141, 10, -4 }, { -934, 10, -3 }, { -17629, 10, -4 }, { 3279, 10, -4 }, { -814, 10, -4 }, { -19026, 10, -4 }, { -8558, 10, -4 }, { -15249, 10, -4 }, { 1804, 10, -4 }, { -12632, 10, -4 }, { -4105, 10, -4 }, { 19291, 10, -4 }, { 23859, 10, -4 }, { 317, 10, -3 }, { 11254, 10, -4 }, { 24286, 10, -4 }, { -26408, 10, -4 }, { 11407, 10, -4 }, { -28366, 10, -4 }, { -9641, 10, -4 }, { -21909, 10, -4 }, { 8352, 10, -4 }, { -17235, 10, -4 }, { -2083, 10, -4 }, { 22866, 10, -4 }, { 23489, 10, -4 }, { 34771, 10, -4 }, { 20227, 10, -4 }, { 19784, 10, -4 } }, z { { -17482, 10, -4 }, { -9265, 10, -4 }, { 17671, 10, -4 }, { 3672, 10, -4 }, { 8834, 10, -4 }, { 755, 10, -4 }, { 12561, 10, -4 }, { 3429, 10, -4 }, { -1747, 10, -4 }, { 1286, 10, -3 }, { 1584, 10, -4 }, { -464, 10, -3 }, { 454, 10, -4 }, { -6395, 10, -4 }, { -7518, 10, -4 }, { -5031, 10, -4 }, { 12878, 10, -4 }, { -308, 10, -3 }, { 16192, 10, -4 }, { 8213, 10, -4 }, { -17818, 10, -4 }, { -26126, 10, -4 }, { 22718, 10, -4 }, { 10077, 10, -4 }, { 9812, 10, -4 }, { -6416, 10, -4 }, { 2424, 10, -4 }, { -11635, 10, -4 }, { -7281, 10, -4 }, { 19169, 10, -4 }, { -9245, 10, -4 }, { 24983, 10, -4 }, { 10783, 10, -4 }, { -22341, 10, -4 }, { -7721, 10, -4 }, { -26716, 10, -4 }, { -21796, 10, -4 }, { -36271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030CF37500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851525, 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 { 35548, 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 { "10062212 137 18410293631694110627", "10498660 4 18130788923511035985", "11578080 2 18118935123144466964", "11582403 64 14713367421390000351", "11640471 11 18190202224277346756", "12156800 1 11000773321073366668", "12166972 35 18333728048060474516", "12236239 1 18334852814613240466", "12403814 3 18187082811411098037", "12553582 1 18202572787052448123", "13009979 54 18337961103756499474", "13134695 92 17385441025155495780", "13140716 1 18058725939922349547", "13583140 156 16700587032542659490", "13965767 371 17687754830867637304", "14790565 3 17555463830072268137", "14863182 85 18060144249191810551", "16945 1 18129946663476484363", "17349148 13 18408606941764845610", "17876694 64 18335984181596836304", "17980427 23 18411417306481080340", "1813 80 17824264787878717122", "18186145 218 15068336817876551663", "192875 21 18113621187641496900", "200 152 18260824903895690907", "20600515 1 17560520711047737937", "20715895 44 18046900477712647469", "20905425 154 17053010508905088291", "21618674 57 15068614955283943164", "23402539 116 17846768633412131014", "23419403 2 17979032198553142740", "23557571 272 17632588123217529689", "23559900 14 17774165587312614110", "474 4 17678180601482468860", "7495541 125 18266458900962516803", "77492 1 18334297552450669490", "81228 2 17774178815748361707", "9981440 41 17031355640392471756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 801, 10, -2 }, { 257, 10, -2 }, { 182, 10, -2 }, { 166, 10, -2 }, { 138, 10, -2 }, { 11, 10, -2 }, { -293, 10, -2 }, { -3, 10, -2 }, { -15, 10, -2 }, { 39, 10, -2 }, { -6, 10, -1 }, { 133, 10, -2 }, { -233, 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 { 922671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 24, 10, 14, 16, 7, 26, 22, 12, 27, 20, 13, 6, 4, 19, 11, 8, 5, 21, 15, 25, 23, 18, 9, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.57", "11 0.09", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.48", "5 -0.55", "6 0.12", "7 0.36", "8 0.12", "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 { 46, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 11 14 17 18 19 20 rings", "6 4 5 6 7 8 10 rings", "6 6 8 12 13 15 16 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 3 } } }