PC-Compounds ::= { { id { id cid 25699331 }, 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, 53, 54 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 18, 16, 23, 13, 26, 27, 27, 28, 12, 19, 28, 29, 48, 11, 12, 15, 11, 14, 17, 32, 14, 16, 33, 27, 34, 35, 20, 20, 36, 19, 21, 22, 37, 24, 38, 25, 39, 28, 40, 41, 25, 42, 43, 30, 44, 45, 31, 46, 47, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 15, right 11, rtop 32, rbottom 10, parity opposite, type planar } }, 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, 53, 54 }, conformers { { x { { -41016, 10, -4 }, { 41958, 10, -4 }, { 30213, 10, -4 }, { -22586, 10, -4 }, { -34273, 10, -4 }, { 67804, 10, -4 }, { -45673, 10, -4 }, { 73493, 10, -4 }, { -22637, 10, -4 }, { 2123, 10, -4 }, { -11977, 10, -4 }, { -36244, 10, -4 }, { 22999, 10, -4 }, { 9613, 10, -4 }, { -1912, 10, -3 }, { 28896, 10, -4 }, { 8019, 10, -4 }, { -57229, 10, -4 }, { -5777, 10, -3 }, { 21405, 10, -4 }, { -68648, 10, -4 }, { -7019, 10, -3 }, { 507, 10, -2 }, { -80813, 10, -4 }, { -81597, 10, -4 }, { 31547, 10, -4 }, { -2596, 10, -3 }, { 64783, 10, -4 }, { 87537, 10, -4 }, { 44806, 10, -4 }, { 89837, 10, -4 }, { -13465, 10, -4 }, { 4991, 10, -4 }, { -8483, 10, -4 }, { -22721, 10, -4 }, { 2306, 10, -4 }, { 25839, 10, -4 }, { -68111, 10, -4 }, { -70916, 10, -4 }, { 5084, 10, -3 }, { 47384, 10, -4 }, { -89772, 10, -4 }, { -91146, 10, -4 }, { 23328, 10, -4 }, { 3117, 10, -3 }, { 9266, 10, -3 }, { 91431, 10, -4 }, { 69941, 10, -4 }, { 53103, 10, -4 }, { 45458, 10, -4 }, { 46108, 10, -4 }, { 84868, 10, -4 }, { 85911, 10, -4 }, { 100535, 10, -4 } }, y { { -4647, 10, -4 }, { 89, 10, -2 }, { -13282, 10, -4 }, { 30302, 10, -4 }, { 28066, 10, -4 }, { 2452, 10, -4 }, { -1977, 10, -4 }, { 5737, 10, -4 }, { 1501, 10, -4 }, { -157, 10, -4 }, { -3326, 10, -4 }, { -1455, 10, -4 }, { -5273, 10, -4 }, { -8278, 10, -4 }, { 11105, 10, -4 }, { 5856, 10, -4 }, { 10971, 10, -4 }, { -7002, 10, -4 }, { -5148, 10, -4 }, { 13979, 10, -4 }, { -10257, 10, -4 }, { -6608, 10, -4 }, { 9186, 10, -4 }, { -11643, 10, -4 }, { -9848, 10, -4 }, { -26983, 10, -4 }, { 24504, 10, -4 }, { 5402, 10, -4 }, { 2556, 10, -4 }, { -32214, 10, -4 }, { -12415, 10, -4 }, { -10231, 10, -4 }, { -16909, 10, -4 }, { 13093, 10, -4 }, { 6752, 10, -4 }, { 17402, 10, -4 }, { 22727, 10, -4 }, { -11674, 10, -4 }, { -5227, 10, -4 }, { 19331, 10, -4 }, { 2127, 10, -4 }, { -1416, 10, -3 }, { -10967, 10, -4 }, { -32692, 10, -4 }, { -28154, 10, -4 }, { 7112, 10, -4 }, { 706, 10, -3 }, { 8243, 10, -4 }, { -26478, 10, -4 }, { -31134, 10, -4 }, { -4276, 10, -3 }, { -17121, 10, -4 }, { -17075, 10, -4 }, { -14624, 10, -4 } }, z { { -17094, 10, -4 }, { 407, 10, -3 }, { 1602, 10, -3 }, { -333, 10, -4 }, { 19201, 10, -4 }, { 8399, 10, -4 }, { 8133, 10, -4 }, { -1391, 10, -3 }, { 1437, 10, -4 }, { -3345, 10, -4 }, { -5992, 10, -4 }, { -982, 10, -4 }, { 7689, 10, -4 }, { 5171, 10, -4 }, { 12961, 10, -4 }, { 1692, 10, -4 }, { -9342, 10, -4 }, { -11719, 10, -4 }, { 2129, 10, -4 }, { -6822, 10, -4 }, { -19215, 10, -4 }, { 868, 10, -3 }, { -7198, 10, -4 }, { -12487, 10, -4 }, { 1279, 10, -4 }, { 12287, 10, -4 }, { 10377, 10, -4 }, { -3133, 10, -4 }, { -12751, 10, -4 }, { 17386, 10, -4 }, { -12589, 10, -4 }, { -14251, 10, -4 }, { 9913, 10, -4 }, { 14439, 10, -4 }, { 22373, 10, -4 }, { -15992, 10, -4 }, { -11499, 10, -4 }, { -29965, 10, -4 }, { 19431, 10, -4 }, { -11334, 10, -4 }, { -14923, 10, -4 }, { -18103, 10, -4 }, { 6341, 10, -4 }, { 1674, 10, -3 }, { 1384, 10, -4 }, { -21281, 10, -4 }, { -3559, 10, -4 }, { -23092, 10, -4 }, { 13117, 10, -4 }, { 28263, 10, -4 }, { 14801, 10, -4 }, { -4042, 10, -4 }, { -21689, 10, -4 }, { -11948, 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 "0188240300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86979, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5596, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 17346321513450912695", "10670039 82 18202847634219614961", "11315181 36 15791730811317077301", "11719270 70 17676478458988756354", "12788726 201 18273494555593117025", "13533116 47 18408877421757173715", "13540713 5 18118964694362928768", "14118638 360 18336827502904599722", "14294032 229 17702396065796431065", "15021287 119 11600004353992436811", "15064986 266 17967815995245215817", "1577012 14 18336828589336348569", "18608769 82 16056880242808241351", "19315958 150 11530472325242236976", "2026 5 17417260823519513286", "21065198 48 18338234864681776929", "21267235 1 18272374191187410161", "23559900 14 17968093183412185033", "23576562 1 16661782152919608134", "24771293 8 14634863128970662831", "3633792 109 17894905192589039635", "4073 2 12324243867079263496", "44880568 143 16371276719753815287", "45266715 3 16805599231694844906", "504579 68 18409166610515967454", "6523845 18 16128653033486224838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60251, 10, -2 }, { 2586, 10, -2 }, { 235, 10, -2 }, { 168, 10, -2 }, { 1515, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { 852, 10, -2 }, { 1081, 10, -2 }, { 116, 10, -2 }, { -144, 10, -2 }, { -39, 10, -2 }, { 23, 10, -2 }, { -292, 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 { 1268297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 41, 59, 65, 13, 31, 40, 17, 34, 52, 9, 12, 23, 56, 45, 63, 60, 37, 28, 53, 24, 29, 57, 22, 44, 16, 25, 67, 39, 18, 19, 62, 50, 8, 38, 26, 54, 47, 11, 14, 49, 64, 30, 61, 43, 36, 51, 55, 48, 27, 4, 58, 10, 15, 46, 7, 33, 32, 42, 20, 66, 1, 3, 21, 35, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.08", "14 -0.15", "15 0.03", "16 0.08", "17 -0.15", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 -0.15", "25 -0.15", "26 0.28", "27 0.91", "28 0.57", "29 0.3", "3 -0.36", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "42 0.15", "43 0.15", "48 0.37", "5 -0.9", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.09" } }, { 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 { 11, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 27 anion", "5 1 7 12 18 19 rings", "6 10 13 14 16 17 20 rings", "6 18 19 21 22 24 25 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }