PC-Compounds ::= { { id { id cid 2211811 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 12, 13, 17, 15, 20, 16, 21, 19, 25, 15, 16, 12, 17, 30, 17, 18, 33, 11, 13, 14, 12, 15, 16, 27, 28, 29, 19, 31, 32, 22, 24, 34, 35, 26, 37, 38, 23, 36, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -2713, 10, -4 }, { 12154, 10, -4 }, { 38038, 10, -4 }, { -21108, 10, -4 }, { -34303, 10, -4 }, { 44421, 10, -4 }, { -5828, 10, -4 }, { 15326, 10, -4 }, { -6059, 10, -4 }, { 14985, 10, -4 }, { 21597, 10, -4 }, { 13135, 10, -4 }, { 1719, 10, -4 }, { 2161, 10, -3 }, { 35472, 10, -4 }, { -8211, 10, -4 }, { 6685, 10, -4 }, { -16581, 10, -4 }, { -29003, 10, -4 }, { 51639, 10, -4 }, { -31569, 10, -4 }, { -36543, 10, -4 }, { -47158, 10, -4 }, { 52428, 10, -4 }, { -4535, 10, -3 }, { -44782, 10, -4 }, { 29093, 10, -4 }, { 14529, 10, -4 }, { 26556, 10, -4 }, { 2507, 10, -3 }, { -18557, 10, -4 }, { -13155, 10, -4 }, { -8008, 10, -4 }, { 55116, 10, -4 }, { 57883, 10, -4 }, { -34644, 10, -4 }, { -31856, 10, -4 }, { -29623, 10, -4 }, { -55132, 10, -4 }, { 46071, 10, -4 }, { 48789, 10, -4 }, { 62706, 10, -4 }, { -5076, 10, -3 }, { -52994, 10, -4 }, { -44513, 10, -4 }, { -46828, 10, -4 } }, y { { 5188, 10, -4 }, { -39848, 10, -4 }, { -6896, 10, -4 }, { 26377, 10, -4 }, { -16179, 10, -4 }, { 14704, 10, -4 }, { 43136, 10, -4 }, { -14225, 10, -4 }, { -22642, 10, -4 }, { 2127, 10, -3 }, { 8794, 10, -4 }, { -827, 10, -4 }, { 20707, 10, -4 }, { 33446, 10, -4 }, { 6151, 10, -4 }, { 30965, 10, -4 }, { -24959, 10, -4 }, { -3252, 10, -3 }, { -25837, 10, -4 }, { -10215, 10, -4 }, { 36145, 10, -4 }, { -27387, 10, -4 }, { -18083, 10, -4 }, { -24865, 10, -4 }, { -1151, 10, -3 }, { 2911, 10, -3 }, { 30954, 10, -4 }, { 402, 10, -2 }, { 38928, 10, -4 }, { -16612, 10, -4 }, { -37264, 10, -4 }, { -40154, 10, -4 }, { -13398, 10, -4 }, { -4059, 10, -4 }, { -8283, 10, -4 }, { -34345, 10, -4 }, { 41648, 10, -4 }, { 43123, 10, -4 }, { -16381, 10, -4 }, { -26982, 10, -4 }, { -31128, 10, -4 }, { -27755, 10, -4 }, { -3694, 10, -4 }, { 36307, 10, -4 }, { 23268, 10, -4 }, { 22087, 10, -4 } }, z { { -8572, 10, -4 }, { -14406, 10, -4 }, { 5432, 10, -4 }, { -453, 10, -4 }, { -5226, 10, -4 }, { 1151, 10, -4 }, { -3803, 10, -4 }, { -9488, 10, -4 }, { -3942, 10, -4 }, { 822, 10, -4 }, { -1087, 10, -4 }, { -6144, 10, -4 }, { -2852, 10, -4 }, { 6143, 10, -4 }, { 1809, 10, -4 }, { -2471, 10, -4 }, { -8675, 10, -4 }, { -233, 10, -3 }, { 2725, 10, -4 }, { 8445, 10, -4 }, { 4, 10, -3 }, { 14124, 10, -4 }, { 13112, 10, -4 }, { 12175, 10, -4 }, { 1165, 10, -4 }, { 2305, 10, -4 }, { 13735, 10, -4 }, { 1104, 10, -3 }, { -1939, 10, -4 }, { -11169, 10, -4 }, { -11997, 10, -4 }, { 4731, 10, -4 }, { -268, 10, -4 }, { 16813, 10, -4 }, { -347, 10, -4 }, { 22171, 10, -4 }, { -9426, 10, -4 }, { 8257, 10, -4 }, { 202, 10, -2 }, { 20836, 10, -4 }, { 3963, 10, -4 }, { 1454, 10, -3 }, { -3961, 10, -4 }, { 2894, 10, -4 }, { 11561, 10, -4 }, { -584, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0021BFE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529942, 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 { 40635, 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 { "1100329 8 17689720762011070559", "12422481 6 18270412598056015235", "12788726 201 18334586741679578786", "13140716 1 18342168951883743312", "13583140 156 17755575293534229915", "14466204 15 18412544284224306234", "14647877 51 17981328885033089311", "14790565 3 16966891325090395948", "14866123 147 18191578653626178723", "15042514 8 18265326219275485170", "15420108 30 17555453186900065326", "16112460 7 17623861123656018449", "20739085 24 18195258929502906468", "21304304 249 17903632986914823050", "21421861 104 18118951719614796360", "21665062 11 17905899428102994427", "23559900 14 16682307419396350372", "238918 7 18201155455812632783", "3052486 1 18337408062160625164", "5171179 24 17984990288744950038", "7097593 13 17689432006853855134", "79837 15 17979631239264341896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50346, 10, -2 }, { 954, 10, -2 }, { 639, 10, -2 }, { 111, 10, -2 }, { 181, 10, -2 }, { 206, 10, -2 }, { 8, 10, -2 }, { -341, 10, -2 }, { 467, 10, -2 }, { -366, 10, -2 }, { -56, 10, -2 }, { 12, 10, -2 }, { -96, 10, -2 }, { 82, 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 { 1025373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2949, 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 { 1, 34, 39, 11, 42, 7, 30, 27, 33, 23, 40, 32, 5, 19, 16, 47, 38, 29, 26, 9, 37, 49, 44, 12, 35, 4, 41, 22, 31, 10, 28, 15, 17, 50, 2, 36, 48, 14, 43, 45, 8, 24, 25, 13, 6, 3, 46, 20, 21, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.18", "11 -0.09", "12 0.1", "13 -0.05", "14 0.18", "15 0.81", "16 0.81", "17 0.5", "18 0.48", "19 -0.04", "2 -0.38", "20 0.28", "21 0.28", "22 -0.15", "23 -0.15", "25 -0.01", "3 -0.43", "30 0.37", "33 0.37", "36 0.15", "39 0.15", "4 -0.43", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.73" } }, { 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 { "8", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "5 5 19 22 23 25 rings" } } }, count { heavy-atom 26, 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 9 } } }