PC-Compounds ::= { { id { id cid 10006015 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 49, 15, 17, 18, 21, 54, 20, 25, 56, 10, 12, 14, 37, 11, 18, 20, 15, 17, 19, 13, 16, 38, 15, 23, 21, 24, 17, 25, 22, 39, 40, 41, 26, 22, 27, 42, 43, 44, 45, 46, 47, 28, 29, 50, 51, 52, 53, 30, 55, 31, 57, 32, 58, 33, 59, 34, 60, 35, 61, 36, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 18, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 9, bottom 21, below 24, parity clockwise, type tetrahedral }, planar { left 16, ltop 12, lbottom 17, right 25, rtop 8, rbottom 28, parity same, type planar }, planar { left 26, ltop 20, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 55, right 30, rtop 58, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 59, right 33, rtop 61, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 60, right 34, rtop 62, rbottom 36, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 20043, 10, -4 }, { -16552, 10, -4 }, { -7411, 10, -4 }, { 8861, 10, -4 }, { -36354, 10, -4 }, { -20465, 10, -4 }, { -15424, 10, -4 }, { 31516, 10, -4 }, { -3322, 10, -4 }, { -13774, 10, -4 }, { -6765, 10, -4 }, { 9851, 10, -4 }, { 7907, 10, -4 }, { -9464, 10, -4 }, { -2703, 10, -4 }, { 1559, 10, -3 }, { 6282, 10, -4 }, { -26544, 10, -4 }, { -15243, 10, -4 }, { -17834, 10, -4 }, { -19604, 10, -4 }, { -27413, 10, -4 }, { 4883, 10, -4 }, { 1483, 10, -4 }, { 27308, 10, -4 }, { -25083, 10, -4 }, { -376, 10, -2 }, { 36462, 10, -4 }, { -23902, 10, -4 }, { 48355, 10, -4 }, { -30728, 10, -4 }, { 57027, 10, -4 }, { -29623, 10, -4 }, { 68912, 10, -4 }, { -36623, 10, -4 }, { 77953, 10, -4 }, { 55, 10, -4 }, { 1668, 10, -3 }, { -24144, 10, -4 }, { -9458, 10, -4 }, { -18422, 10, -4 }, { 5933, 10, -4 }, { -5195, 10, -4 }, { 1203, 10, -3 }, { 89, 10, -2 }, { 668, 10, -3 }, { -2693, 10, -4 }, { 18679, 10, -4 }, { -10054, 10, -4 }, { -31913, 10, -4 }, { -35727, 10, -4 }, { -4764, 10, -3 }, { -3745, 10, -3 }, { -27999, 10, -4 }, { 33636, 10, -4 }, { 41123, 10, -4 }, { -17338, 10, -4 }, { 52015, 10, -4 }, { -37025, 10, -4 }, { 53594, 10, -4 }, { -23356, 10, -4 }, { 72457, 10, -4 }, { -29287, 10, -4 }, { -4316, 10, -3 }, { -42734, 10, -4 }, { 7377, 10, -3 }, { 87583, 10, -4 }, { 79729, 10, -4 } }, y { { -30957, 10, -4 }, { 1386, 10, -3 }, { -39141, 10, -4 }, { -6913, 10, -4 }, { -13996, 10, -4 }, { -11251, 10, -4 }, { 8154, 10, -4 }, { 3759, 10, -4 }, { -964, 10, -4 }, { -5475, 10, -4 }, { -15656, 10, -4 }, { -9524, 10, -4 }, { -24946, 10, -4 }, { 1277, 10, -4 }, { -27905, 10, -4 }, { -5496, 10, -4 }, { -9088, 10, -4 }, { -11898, 10, -4 }, { -2012, 10, -3 }, { 7014, 10, -4 }, { -915, 10, -3 }, { -15624, 10, -4 }, { -31548, 10, -4 }, { 3374, 10, -4 }, { 52, 10, -3 }, { 1752, 10, -3 }, { -26152, 10, -4 }, { 4087, 10, -4 }, { 30437, 10, -4 }, { 10127, 10, -4 }, { 41007, 10, -4 }, { 13411, 10, -4 }, { 53968, 10, -4 }, { 19441, 10, -4 }, { 64967, 10, -4 }, { 2288, 10, -3 }, { 9159, 10, -4 }, { -7188, 10, -4 }, { -25686, 10, -4 }, { -27072, 10, -4 }, { -12118, 10, -4 }, { -42447, 10, -4 }, { -29722, 10, -4 }, { -2832, 10, -3 }, { 10697, 10, -4 }, { -5909, 10, -4 }, { 7518, 10, -4 }, { -4057, 10, -3 }, { 21006, 10, -4 }, { 14358, 10, -4 }, { -31046, 10, -4 }, { -21798, 10, -4 }, { -34118, 10, -4 }, { -17034, 10, -4 }, { 1691, 10, -4 }, { 2525, 10, -4 }, { 33386, 10, -4 }, { 1303, 10, -3 }, { 38111, 10, -4 }, { 10785, 10, -4 }, { 56965, 10, -4 }, { 2211, 10, -3 }, { 71993, 10, -4 }, { 70418, 10, -4 }, { 61237, 10, -4 }, { 19919, 10, -4 }, { 17833, 10, -4 }, { 33676, 10, -4 } }, z { { 852, 10, -4 }, { -1934, 10, -3 }, { 8366, 10, -4 }, { 32194, 10, -4 }, { 6841, 10, -4 }, { -37255, 10, -4 }, { 25115, 10, -4 }, { 24311, 10, -4 }, { -5512, 10, -4 }, { 5434, 10, -4 }, { 15343, 10, -4 }, { -4297, 10, -4 }, { -3845, 10, -4 }, { -19616, 10, -4 }, { 6765, 10, -4 }, { 9271, 10, -4 }, { 20421, 10, -4 }, { -353, 10, -4 }, { 27319, 10, -4 }, { 13119, 10, -4 }, { -23595, 10, -4 }, { -14766, 10, -4 }, { -17225, 10, -4 }, { -30216, 10, -4 }, { 11537, 10, -4 }, { 5442, 10, -4 }, { -18077, 10, -4 }, { 832, 10, -4 }, { 8796, 10, -4 }, { 2401, 10, -4 }, { 1663, 10, -4 }, { -8706, 10, -4 }, { 4927, 10, -4 }, { -7203, 10, -4 }, { -2359, 10, -4 }, { -18582, 10, -4 }, { -2659, 10, -4 }, { -12431, 10, -4 }, { 24244, 10, -4 }, { 33553, 10, -4 }, { 34012, 10, -4 }, { -16516, 10, -4 }, { -20808, 10, -4 }, { -24869, 10, -4 }, { -26805, 10, -4 }, { -32755, 10, -4 }, { -39479, 10, -4 }, { 1413, 10, -4 }, { -18187, 10, -4 }, { -235, 10, -3 }, { -27672, 10, -4 }, { -18288, 10, -4 }, { -10551, 10, -4 }, { -39205, 10, -4 }, { -9356, 10, -4 }, { 24943, 10, -4 }, { 16945, 10, -4 }, { 12204, 10, -4 }, { -6713, 10, -4 }, { -18682, 10, -4 }, { 13292, 10, -4 }, { 2725, 10, -4 }, { -643, 10, -3 }, { 4518, 10, -4 }, { -10639, 10, -4 }, { -28255, 10, -4 }, { -17342, 10, -4 }, { -18794, 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 "0098ADFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1257367, 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 { 71079, 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 { "10863032 1 18059844044247661331", "11477941 20 18127130994956473044", "11578080 2 18057624091346904989", "12788726 201 18337659880673311433", "13965767 371 16880490159480561553", "14142880 1 18040158426317355617", "14955137 171 17977951516320572403", "15163728 17 18338524015034330360", "15198563 99 18270676584469378093", "15219462 58 17971503769254836762", "16945 1 18191281957575813579", "17980427 26 17827354376195851163", "20775438 99 11090747895421027692", "21756936 100 18409171009048210352", "22907989 373 18264759021272483850", "23198884 109 18269845362611033108", "23419403 2 17466500527307380043", "57527306 92 18261394520213134599", "57527358 35 18119536440293100561", "57527452 28 16987455285407134351", "57527585 21 18338502097504736149", "7288768 16 17968106274267139016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 955, 10, -2 }, { 593, 10, -2 }, { 302, 10, -2 }, { 2632, 10, -2 }, { 1038, 10, -2 }, { -62, 10, -2 }, { 1196, 10, -2 }, { -42, 10, -1 }, { -846, 10, -2 }, { -24, 10, -2 }, { -8, 10, -1 }, { -146, 10, -2 }, { -205, 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 { 1491467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3764, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 13, 11, 16, 14, 3, 5, 12, 4, 15, 8, 9, 6, 7, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.68", "10 0.12", "11 0.12", "12 0.14", "13 0.34", "14 0.42", "15 0.45", "16 -0.12", "17 0.49", "18 0.49", "2 -0.68", "20 0.49", "21 -0.06", "22 -0.12", "25 0.08", "26 -0.14", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.29", "34 -0.29", "35 0.14", "36 0.14", "4 -0.57", "48 0.4", "49 0.4", "5 -0.57", "50 0.15", "54 0.45", "55 0.15", "56 0.45", "57 0.15", "58 0.15", "59 0.15", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "7 -0.57", "8 -0.53" } }, { 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 { 54, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 9 10 14 18 21 22 rings", "8 9 10 11 12 13 15 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }