PC-Compounds ::= { { id { id cid 70698654 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { br, o, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 22, 20, 30, 21, 31, 24, 32, 8, 10, 14, 9, 12, 11, 14, 9, 11, 13, 12, 16, 15, 19, 17, 18, 33, 25, 26, 22, 34, 21, 35, 20, 36, 23, 37, 24, 24, 23, 38, 27, 39, 28, 40, 29, 41, 29, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -77307, 10, -4 }, { 32396, 10, -4 }, { 32896, 10, -4 }, { 4617, 10, -3 }, { -26221, 10, -4 }, { -17365, 10, -4 }, { -15509, 10, -4 }, { -12822, 10, -4 }, { -8564, 10, -4 }, { -35982, 10, -4 }, { -6458, 10, -4 }, { -3118, 10, -3 }, { 5803, 10, -4 }, { -27318, 10, -4 }, { 7687, 10, -4 }, { -4963, 10, -3 }, { 12708, 10, -4 }, { 12458, 10, -4 }, { -40518, 10, -4 }, { 26014, 10, -4 }, { 26265, 10, -4 }, { -58736, 10, -4 }, { -54212, 10, -4 }, { 32917, 10, -4 }, { 14277, 10, -4 }, { 14874, 10, -4 }, { 28055, 10, -4 }, { 28653, 10, -4 }, { 35243, 10, -4 }, { 24608, 10, -4 }, { 25358, 10, -4 }, { 55439, 10, -4 }, { -36771, 10, -4 }, { -53246, 10, -4 }, { 699, 10, -3 }, { 6553, 10, -4 }, { -37194, 10, -4 }, { -61247, 10, -4 }, { 8824, 10, -4 }, { 9891, 10, -4 }, { 33192, 10, -4 }, { 34253, 10, -4 }, { 45976, 10, -4 }, { 16595, 10, -4 }, { 2088, 10, -3 }, { 31268, 10, -4 }, { 21646, 10, -4 }, { 17363, 10, -4 }, { 32197, 10, -4 }, { 65554, 10, -4 }, { 54326, 10, -4 }, { 54037, 10, -4 } }, y { { -3033, 10, -4 }, { -17006, 10, -4 }, { -14546, 10, -4 }, { -19046, 10, -4 }, { 11135, 10, -4 }, { -15373, 10, -4 }, { 30542, 10, -4 }, { 8008, 10, -4 }, { -578, 10, -3 }, { 107, 10, -3 }, { 20231, 10, -4 }, { -12166, 10, -4 }, { -9273, 10, -4 }, { 24741, 10, -4 }, { 22447, 10, -4 }, { 3942, 10, -4 }, { -10295, 10, -4 }, { -11537, 10, -4 }, { -22544, 10, -4 }, { -14821, 10, -4 }, { -1358, 10, -3 }, { -6595, 10, -4 }, { -19776, 10, -4 }, { -15842, 10, -4 }, { 23887, 10, -4 }, { 23162, 10, -4 }, { 26043, 10, -4 }, { 25317, 10, -4 }, { 26757, 10, -4 }, { -1576, 10, -3 }, { -12079, 10, -4 }, { -8231, 10, -4 }, { 29976, 10, -4 }, { 14161, 10, -4 }, { -843, 10, -3 }, { -10592, 10, -4 }, { -32876, 10, -4 }, { -28049, 10, -4 }, { 23346, 10, -4 }, { 22049, 10, -4 }, { 27136, 10, -4 }, { 25845, 10, -4 }, { 28405, 10, -4 }, { -23218, 10, -4 }, { -5545, 10, -4 }, { -17826, 10, -4 }, { -1779, 10, -4 }, { -19451, 10, -4 }, { -13275, 10, -4 }, { -12383, 10, -4 }, { -1678, 10, -4 }, { -2499, 10, -4 } }, z { { 88, 10, -4 }, { -23683, 10, -4 }, { 2414, 10, -3 }, { 263, 10, -4 }, { -752, 10, -4 }, { 838, 10, -4 }, { -1386, 10, -4 }, { -539, 10, -4 }, { 137, 10, -4 }, { -19, 10, -3 }, { -746, 10, -4 }, { 662, 10, -4 }, { 175, 10, -4 }, { -1404, 10, -4 }, { -454, 10, -4 }, { -373, 10, -4 }, { 12252, 10, -4 }, { -11875, 10, -4 }, { 1325, 10, -4 }, { -11847, 10, -4 }, { 12279, 10, -4 }, { 296, 10, -4 }, { 1143, 10, -4 }, { 23, 10, -3 }, { 11754, 10, -4 }, { -12386, 10, -4 }, { 1203, 10, -3 }, { -12112, 10, -4 }, { 96, 10, -4 }, { -35568, 10, -4 }, { 35996, 10, -4 }, { -39, 10, -3 }, { -1805, 10, -4 }, { -1015, 10, -4 }, { 21284, 10, -4 }, { -20929, 10, -4 }, { 1984, 10, -4 }, { 1672, 10, -4 }, { 21148, 10, -4 }, { -21988, 10, -4 }, { 21536, 10, -4 }, { -21401, 10, -4 }, { 312, 10, -4 }, { -35948, 10, -4 }, { -36895, 10, -4 }, { -4401, 10, -3 }, { 36348, 10, -4 }, { 37307, 10, -4 }, { 44464, 10, -4 }, { -362, 10, -4 }, { 8307, 10, -4 }, { -9609, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C69E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1259659, 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 { 55958, 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 { "10165383 225 17203320144446282874", "1100329 8 18124601886178761793", "11963148 33 17832138695034394563", "12107698 1 18409164407065869082", "12236239 1 17604150315838298115", "12422481 6 18201990066662884672", "12741549 16 17488737857762988610", "12788726 201 18114744816148814059", "13140716 1 18411137996621652017", "14955137 171 18060701676381050316", "15324884 4 17557127416443493604", "15420108 30 17556278893882595296", "15721738 202 18131637781079610952", "16112460 7 18341346552320450105", "17909252 39 18057910033253010846", "20600515 1 17979058406744029688", "20691752 17 17458349627960805880", "20905425 154 18411139168857540956", "21033648 29 17416947457524120003", "21133665 82 17760656167559266380", "21421861 104 18114731720302989601", "21792934 111 18411134737242374577", "22182313 1 18334001805809603813", "23557571 272 18130224835375495803", "23559900 14 18411696591224767531", "3004659 81 18334292072441424395", "335352 9 18409445870233701575", "3411729 13 18266174109753926552", "350125 39 18410013230069178165", "4093350 32 17989494043412258923", "5104073 3 18337397141013768675", "513532 50 16343422911598153161", "57527293 21 17914302828324550362", "59755656 215 18338521961971371844", "6823239 73 18272092652023138198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63194, 10, -2 }, { 1229, 10, -2 }, { 35, 10, -1 }, { 209, 10, -2 }, { 2124, 10, -2 }, { 232, 10, -2 }, { -8, 10, -2 }, { -484, 10, -2 }, { -22, 10, -2 }, { -244, 10, -2 }, { 21, 10, -2 }, { -382, 10, -2 }, { -148, 10, -2 }, { 27, 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 { 140003, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 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 { "43", "1 -0.11", "10 -0.02", "11 0.17", "12 0.18", "13 0.09", "14 0.04", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.11", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.33", "6 -0.63", "7 -0.57", "8 -0.24", "9 0.45" } }, { 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 { 5, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 5 7 14 cation", "5 5 7 8 11 14 rings", "6 10 12 16 19 22 23 rings", "6 13 17 18 20 21 24 rings", "6 15 25 26 27 28 29 rings", "6 5 6 8 9 10 12 rings" } } }, count { heavy-atom 32, 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 1 } } }