PC-Compounds ::= { { id { id cid 22612560 }, 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 }, element { cl, s, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 32, 20, 27, 16, 23, 50, 23, 28, 33, 30, 34, 11, 12, 15, 16, 19, 20, 20, 24, 14, 16, 13, 17, 14, 18, 35, 23, 36, 37, 21, 38, 22, 39, 25, 40, 41, 22, 42, 43, 26, 27, 44, 45, 46, 28, 29, 47, 31, 30, 48, 32, 32, 49, 51, 52, 53, 54, 55, 56 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -59014, 10, -4 }, { 6549, 10, -4 }, { 41844, 10, -4 }, { 46039, 10, -4 }, { 44317, 10, -4 }, { -10498, 10, -4 }, { -55742, 10, -4 }, { 19691, 10, -4 }, { 24888, 10, -4 }, { 2121, 10, -4 }, { 21154, 10, -4 }, { 10484, 10, -4 }, { 5976, 10, -4 }, { 12793, 10, -4 }, { 26802, 10, -4 }, { 29953, 10, -4 }, { 5851, 10, -4 }, { -3626, 10, -4 }, { 33898, 10, -4 }, { 11319, 10, -4 }, { -3675, 10, -4 }, { -8354, 10, -4 }, { 39788, 10, -4 }, { -9611, 10, -4 }, { 41183, 10, -4 }, { -21484, 10, -4 }, { -9156, 10, -4 }, { -21612, 10, -4 }, { -32995, 10, -4 }, { -44636, 10, -4 }, { -33253, 10, -4 }, { -44765, 10, -4 }, { -8837, 10, -4 }, { -5739, 10, -3 }, { 11665, 10, -4 }, { 28788, 10, -4 }, { 20357, 10, -4 }, { 9437, 10, -4 }, { -7365, 10, -4 }, { 28866, 10, -4 }, { 41456, 10, -4 }, { -7484, 10, -4 }, { -15767, 10, -4 }, { 48126, 10, -4 }, { 34296, 10, -4 }, { 4697, 10, -3 }, { -16958, 10, -4 }, { -33029, 10, -4 }, { -33264, 10, -4 }, { 54569, 10, -4 }, { -16945, 10, -4 }, { -8491, 10, -4 }, { 64, 10, -3 }, { -67033, 10, -4 }, { -49477, 10, -4 }, { -57334, 10, -4 } }, y { { 1299, 10, -3 }, { -38818, 10, -4 }, { -7541, 10, -4 }, { 15014, 10, -4 }, { 23601, 10, -4 }, { 278, 10, -3 }, { -10702, 10, -4 }, { 10716, 10, -4 }, { -21573, 10, -4 }, { -1364, 10, -3 }, { 2531, 10, -4 }, { 20591, 10, -4 }, { 18557, 10, -4 }, { 7126, 10, -4 }, { 9205, 10, -4 }, { -8741, 10, -4 }, { 31063, 10, -4 }, { 27394, 10, -4 }, { -33212, 10, -4 }, { -22998, 10, -4 }, { 397, 10, -2 }, { 37911, 10, -4 }, { 16792, 10, -4 }, { -19292, 10, -4 }, { -34906, 10, -4 }, { -11465, 10, -4 }, { -32823, 10, -4 }, { -675, 10, -4 }, { -14758, 10, -4 }, { -726, 10, -3 }, { 6822, 10, -4 }, { 353, 10, -3 }, { -3326, 10, -4 }, { -4593, 10, -4 }, { 2761, 10, -4 }, { -1433, 10, -4 }, { 1274, 10, -3 }, { 32577, 10, -4 }, { 26111, 10, -4 }, { -42367, 10, -4 }, { -31422, 10, -4 }, { 47936, 10, -4 }, { 44754, 10, -4 }, { -43348, 10, -4 }, { -36746, 10, -4 }, { -2594, 10, -3 }, { -39358, 10, -4 }, { -2312, 10, -3 }, { 15235, 10, -4 }, { 19842, 10, -4 }, { -361, 10, -4 }, { -14228, 10, -4 }, { 127, 10, -4 }, { -7742, 10, -4 }, { -7871, 10, -4 }, { 6321, 10, -4 } }, z { { 9516, 10, -4 }, { 1236, 10, -4 }, { -15473, 10, -4 }, { 24308, 10, -4 }, { 3305, 10, -4 }, { 19841, 10, -4 }, { -8695, 10, -4 }, { -3, 10, -2 }, { -7659, 10, -4 }, { -2601, 10, -4 }, { -11177, 10, -4 }, { -2993, 10, -4 }, { -16053, 10, -4 }, { -2109, 10, -3 }, { 12228, 10, -4 }, { -11747, 10, -4 }, { 5052, 10, -4 }, { -21367, 10, -4 }, { -7938, 10, -4 }, { -3396, 10, -4 }, { -431, 10, -4 }, { -13435, 10, -4 }, { 12386, 10, -4 }, { 2005, 10, -4 }, { 5234, 10, -4 }, { 3893, 10, -4 }, { 4634, 10, -4 }, { 12731, 10, -4 }, { -3261, 10, -4 }, { -1577, 10, -4 }, { 14417, 10, -4 }, { 7262, 10, -4 }, { 32615, 10, -4 }, { -21471, 10, -4 }, { -30925, 10, -4 }, { 13842, 10, -4 }, { 2033, 10, -3 }, { 15174, 10, -4 }, { -31484, 10, -4 }, { -11168, 10, -4 }, { -15688, 10, -4 }, { 5553, 10, -4 }, { -17478, 10, -4 }, { 4667, 10, -4 }, { 13531, 10, -4 }, { 7705, 10, -4 }, { 8293, 10, -4 }, { -10228, 10, -4 }, { 21311, 10, -4 }, { 24719, 10, -4 }, { 39343, 10, -4 }, { 31745, 10, -4 }, { 36839, 10, -4 }, { -25552, 10, -4 }, { -28287, 10, -4 }, { -20668, 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 "01590A5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1069125, 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 { 55972, 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 { "10439779 11 18266732678703497251", "11370993 70 18199185281304288155", "11578080 2 17841689838747521633", "12156800 1 17537973906454507242", "12422481 6 18116697543866726857", "13140716 1 18408328774103370226", "13636023 20 18195778896125197967", "14068700 675 17844528807946285178", "14725015 67 17971475096200276875", "15238133 3 16805312318861872332", "15420108 30 18058437863565535174", "20511986 3 17774995791933212965", "20642791 105 17836071652104970250", "20691752 17 18410584971783432714", "20764821 26 18265899047026342476", "23419403 2 17629172971756760098", "3380486 77 16805319989811191200", "463206 1 18338246977048947743", "508706 21 17822007567868422421", "513532 50 18131362915957433062", "5171179 24 18196924483972116830", "57527358 35 16558765510946066921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66113, 10, -2 }, { 957, 10, -2 }, { 496, 10, -2 }, { 219, 10, -2 }, { 882, 10, -2 }, { 27, 10, -2 }, { -68, 10, -2 }, { -189, 10, -2 }, { -11, 10, -2 }, { -357, 10, -2 }, { 81, 10, -2 }, { 14, 10, -2 }, { 85, 10, -2 }, { 72, 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 { 142217, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3705, 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, 123, 134, 125, 135, 33, 105, 140, 24, 77, 67, 14, 142, 126, 90, 136, 68, 65, 139, 26, 94, 161, 6, 146, 113, 52, 53, 169, 110, 85, 144, 100, 3, 80, 58, 152, 117, 127, 79, 5, 157, 154, 10, 166, 92, 50, 130, 158, 66, 41, 156, 43, 162, 138, 63, 69, 118, 71, 42, 116, 84, 78, 32, 82, 95, 168, 37, 133, 165, 159, 72, 44, 57, 122, 143, 89, 111, 38, 81, 102, 8, 40, 25, 88, 131, 4, 61, 39, 35, 164, 112, 96, 36, 18, 119, 54, 151, 141, 27, 21, 22, 64, 103, 128, 107, 108, 132, 147, 17, 155, 104, 124, 121, 28, 97, 137, 34, 153, 2, 129, 145, 167, 120, 59, 16, 20, 73, 106, 114, 55, 87, 49, 51, 46, 115, 70, 150, 47, 74, 83, 98, 9, 31, 101, 30, 93, 48, 76, 149, 109, 56, 23, 163, 29, 45, 15, 62, 60, 91, 86, 11, 75, 99, 148, 19, 12, 160, 7, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.57", "11 -0.24", "12 -0.15", "14 -0.15", "15 0.32", "16 0.71", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 0.66", "24 0.17", "26 0.05", "27 -0.11", "28 0.08", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 0.18", "33 0.28", "34 0.28", "35 0.15", "38 0.15", "39 0.15", "4 -0.65", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.5", "6 -0.36", "7 -0.36", "8 0.05", "9 -0.42" } }, { 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 { 9, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 4 5 23 anion", "5 2 10 20 24 27 rings", "5 8 11 12 13 14 rings", "6 12 13 17 18 21 22 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 } } }