PC-Compounds ::= { { id { id cid 62905598 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 15, 17, 17, 19, 19, 20, 21, 21 }, aid2 { 21, 18, 20, 10, 17, 12, 17, 16, 9, 16, 26, 18, 19, 9, 11, 13, 22, 23, 11, 12, 24, 14, 14, 25, 27, 16, 18, 28, 29, 30, 31, 20, 21, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1911, 10, -4 }, { -44299, 10, -4 }, { 3339, 10, -3 }, { 40522, 10, -4 }, { -1609, 10, -3 }, { -8524, 10, -4 }, { -23395, 10, -4 }, { 14333, 10, -4 }, { 4827, 10, -4 }, { 278, 10, -2 }, { 1902, 10, -3 }, { 31873, 10, -4 }, { 18496, 10, -4 }, { 27392, 10, -4 }, { -31144, 10, -4 }, { -17995, 10, -4 }, { 41435, 10, -4 }, { -31815, 10, -4 }, { -26991, 10, -4 }, { -3806, 10, -3 }, { -18865, 10, -4 }, { 8137, 10, -4 }, { 4545, 10, -4 }, { 15899, 10, -4 }, { 14818, 10, -4 }, { -10898, 10, -4 }, { 30623, 10, -4 }, { -39141, 10, -4 }, { -32784, 10, -4 }, { 38179, 10, -4 }, { 51904, 10, -4 }, { -4266, 10, -3 }, { -18884, 10, -4 }, { -22624, 10, -4 } }, y { { -29972, 10, -4 }, { -4572, 10, -4 }, { -13611, 10, -4 }, { -1159, 10, -3 }, { 27645, 10, -4 }, { 21311, 10, -4 }, { -7805, 10, -4 }, { 16557, 10, -4 }, { 26565, 10, -4 }, { -2878, 10, -4 }, { 6116, 10, -4 }, { -1724, 10, -4 }, { 17736, 10, -4 }, { 8489, 10, -4 }, { 15891, 10, -4 }, { 22307, 10, -4 }, { -19087, 10, -4 }, { 1187, 10, -4 }, { -20205, 10, -4 }, { -20452, 10, -4 }, { -31907, 10, -4 }, { 29632, 10, -4 }, { 35644, 10, -4 }, { 5066, 10, -4 }, { 25864, 10, -4 }, { 16473, 10, -4 }, { 9361, 10, -4 }, { 21481, 10, -4 }, { 17236, 10, -4 }, { -29375, 10, -4 }, { -19253, 10, -4 }, { -28898, 10, -4 }, { -33137, 10, -4 }, { -41148, 10, -4 } }, z { { -458, 10, -4 }, { -9115, 10, -4 }, { 1204, 10, -3 }, { -10891, 10, -4 }, { -10565, 10, -4 }, { 10453, 10, -4 }, { 5743, 10, -4 }, { 3496, 10, -4 }, { 9172, 10, -4 }, { 5814, 10, -4 }, { 11506, 10, -4 }, { -728, 10, -3 }, { -9882, 10, -4 }, { -15403, 10, -4 }, { 4326, 10, -4 }, { 333, 10, -4 }, { 1394, 10, -4 }, { 1153, 10, -4 }, { 835, 10, -4 }, { -7388, 10, -4 }, { 4717, 10, -4 }, { 19162, 10, -4 }, { 3032, 10, -4 }, { 21842, 10, -4 }, { -16097, 10, -4 }, { 19066, 10, -4 }, { -25714, 10, -4 }, { -685, 10, -4 }, { 1509, 10, -3 }, { -524, 10, -4 }, { 4636, 10, -4 }, { -12322, 10, -4 }, { 1559, 10, -3 }, { 224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03BFDCFE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 330366, 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 { 40753, 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 { "10759866 29 18188219800701784428", "12363563 72 18060701706002904797", "12553582 1 18340217378683247705", "12596599 1 17632026337601341183", "12633257 1 18201451250552894249", "12788726 201 18129963212070560673", "13122387 1 16897930458359575923", "13583140 156 13541924372967385423", "14251757 5 18337971025294789030", "14863182 85 17185877740653770257", "14916288 52 18340208617008291275", "14931854 50 18408323306361608919", "15635459 17 17908986856938477315", "16752209 62 18335973173843212785", "17093844 170 18125161524690993398", "17859628 97 18193281797733397329", "19930381 70 17907290310582013875", "20291156 8 18409735100945597217", "21634736 98 18260838124095035188", "23559900 14 18268985552137921168", "26353 1 17458901656218810309", "3027735 51 18268701715614382991", "338550 245 18264777549835238893", "9709674 26 18197492029434939505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41032, 10, -2 }, { 812, 10, -2 }, { 387, 10, -2 }, { 122, 10, -2 }, { 29, 10, -2 }, { 52, 10, -2 }, { -17, 10, -2 }, { 399, 10, -2 }, { -172, 10, -2 }, { 134, 10, -2 }, { 38, 10, -2 }, { -61, 10, -2 }, { -28, 10, -2 }, { -3, 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 { 859909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2369, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 80, 32, 15, 89, 100, 55, 35, 66, 83, 19, 61, 67, 56, 120, 25, 123, 34, 13, 73, 121, 117, 40, 78, 85, 17, 93, 122, 16, 1, 18, 96, 99, 54, 47, 69, 31, 39, 75, 101, 11, 114, 112, 108, 38, 104, 21, 77, 51, 45, 63, 6, 22, 81, 49, 64, 42, 28, 14, 86, 79, 58, 24, 103, 65, 110, 105, 33, 62, 48, 118, 27, 113, 9, 59, 82, 76, 37, 94, 70, 52, 60, 97, 88, 74, 23, 84, 43, 72, 20, 53, 46, 102, 109, 8, 106, 2, 95, 29, 41, 124, 92, 107, 7, 98, 26, 87, 57, 4, 36, 10, 116, 91, 5, 68, 111, 50, 44, 115, 119, 30, 71, 90, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.29", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.24", "16 0.57", "17 0.56", "18 0.2", "19 0.05", "2 -0.08", "20 -0.11", "21 0.47", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "3 -0.36", "32 0.15", "4 -0.36", "5 -0.57", "6 -0.73", "7 -0.57", "8 -0.14", "9 0.44" } }, { 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 { 66, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 18 19 20 rings", "5 3 4 10 12 17 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 5 } } }