PC-Compounds ::= { { id { id cid 44051706 }, 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 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 19, 20, 8, 9, 16, 10, 11, 20, 12, 14, 19, 17, 18, 24, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 13, 42, 43, 15, 44, 45, 15, 21, 22, 17, 23, 19, 46, 47, 26, 27, 48, 28, 49, 25, 50, 25, 51, 52, 29, 30, 28, 53, 54, 31, 55, 32, 56, 33, 57, 33, 58, 59 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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, 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 }, conformers { { x { { 31358, 10, -4 }, { 15821, 10, -4 }, { -35965, 10, -4 }, { 1043, 10, -3 }, { -15831, 10, -4 }, { 17316, 10, -4 }, { 3497, 10, -3 }, { 2933, 10, -4 }, { 206, 10, -3 }, { -7484, 10, -4 }, { -8405, 10, -4 }, { 23456, 10, -4 }, { 16403, 10, -4 }, { 717, 10, -3 }, { 6373, 10, -4 }, { 24377, 10, -4 }, { 31515, 10, -4 }, { 3216, 10, -3 }, { 2092, 10, -3 }, { -29743, 10, -4 }, { -1319, 10, -4 }, { -2857, 10, -4 }, { 35885, 10, -4 }, { 41473, 10, -4 }, { 42186, 10, -4 }, { -37828, 10, -4 }, { -10662, 10, -4 }, { -1143, 10, -3 }, { -41428, 10, -4 }, { -41918, 10, -4 }, { -49119, 10, -4 }, { -49609, 10, -4 }, { -53209, 10, -4 }, { 964, 10, -3 }, { -1926, 10, -4 }, { -2839, 10, -4 }, { 7992, 10, -4 }, { -2559, 10, -4 }, { -13617, 10, -4 }, { -15026, 10, -4 }, { -3585, 10, -4 }, { 22271, 10, -4 }, { 34178, 10, -4 }, { 11537, 10, -4 }, { 23435, 10, -4 }, { 41465, 10, -4 }, { 29657, 10, -4 }, { -1013, 10, -4 }, { -344, 10, -3 }, { 34672, 10, -4 }, { 4505, 10, -3 }, { 46744, 10, -4 }, { -17415, 10, -4 }, { -18755, 10, -4 }, { -38284, 10, -4 }, { -39163, 10, -4 }, { -51915, 10, -4 }, { -52792, 10, -4 }, { -59193, 10, -4 } }, y { { -29019, 10, -4 }, { 778, 10, -3 }, { -20545, 10, -4 }, { -26344, 10, -4 }, { -16751, 10, -4 }, { 22376, 10, -4 }, { -8871, 10, -4 }, { -30998, 10, -4 }, { -2284, 10, -3 }, { -20629, 10, -4 }, { -12436, 10, -4 }, { 26537, 10, -4 }, { 39332, 10, -4 }, { 31616, 10, -4 }, { 41505, 10, -4 }, { -26078, 10, -4 }, { -21823, 10, -4 }, { 3042, 10, -4 }, { 11265, 10, -4 }, { -16942, 10, -4 }, { 31862, 10, -4 }, { 51816, 10, -4 }, { -2974, 10, -3 }, { -84, 10, -2 }, { -21248, 10, -4 }, { -12422, 10, -4 }, { 42224, 10, -4 }, { 52134, 10, -4 }, { 1007, 10, -4 }, { -21567, 10, -4 }, { 5293, 10, -4 }, { -17284, 10, -4 }, { -3853, 10, -4 }, { -33088, 10, -4 }, { -40414, 10, -4 }, { -32083, 10, -4 }, { -1913, 10, -3 }, { -11498, 10, -4 }, { -24496, 10, -4 }, { -10504, 10, -4 }, { -2965, 10, -4 }, { 18461, 10, -4 }, { 28183, 10, -4 }, { 37867, 10, -4 }, { 47692, 10, -4 }, { 8794, 10, -4 }, { -592, 10, -4 }, { 24368, 10, -4 }, { 59481, 10, -4 }, { -40459, 10, -4 }, { 962, 10, -4 }, { -24168, 10, -4 }, { 42602, 10, -4 }, { 60105, 10, -4 }, { 8219, 10, -4 }, { -32053, 10, -4 }, { 15752, 10, -4 }, { -24404, 10, -4 }, { -517, 10, -4 } }, z { { -17234, 10, -4 }, { 15311, 10, -4 }, { -22785, 10, -4 }, { -7185, 10, -4 }, { -11522, 10, -4 }, { -2837, 10, -4 }, { 7408, 10, -4 }, { -18854, 10, -4 }, { 4363, 10, -4 }, { -2293, 10, -3 }, { 432, 10, -4 }, { -15623, 10, -4 }, { -20251, 10, -4 }, { 426, 10, -4 }, { -9401, 10, -4 }, { -7545, 10, -4 }, { 4558, 10, -4 }, { -1192, 10, -4 }, { 4661, 10, -4 }, { -12802, 10, -4 }, { 11396, 10, -4 }, { -852, 10, -3 }, { 14948, 10, -4 }, { 19463, 10, -4 }, { 24378, 10, -4 }, { -1402, 10, -4 }, { 12358, 10, -4 }, { 2476, 10, -4 }, { -288, 10, -4 }, { 8302, 10, -4 }, { 10532, 10, -4 }, { 19122, 10, -4 }, { 20237, 10, -4 }, { -27245, 10, -4 }, { -16032, 10, -4 }, { 7656, 10, -4 }, { 12737, 10, -4 }, { -26487, 10, -4 }, { -31128, 10, -4 }, { 8893, 10, -4 }, { -2219, 10, -4 }, { -22934, 10, -4 }, { -14077, 10, -4 }, { -29943, 10, -4 }, { -20892, 10, -4 }, { -1477, 10, -4 }, { -11182, 10, -4 }, { 19208, 10, -4 }, { -16175, 10, -4 }, { 15693, 10, -4 }, { 23534, 10, -4 }, { 33734, 10, -4 }, { 20866, 10, -4 }, { 3399, 10, -4 }, { -7788, 10, -4 }, { 7532, 10, -4 }, { 11404, 10, -4 }, { 2668, 10, -3 }, { 28664, 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 "02A02CFA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 943481, 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 { 4576, 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 { "10074138 170 17468449553100639314", "10316853 100 17331404168814902305", "11059048 146 17258226687855845637", "11421498 54 18189638067871086790", "11991303 11 17254845170247274654", "12156800 1 17838364907227359780", "12422481 6 18058435518165232146", "12788726 201 18336268925396658570", "13165054 301 17843367819047594234", "13561361 72 17907585726747734961", "13583140 156 17895740902878430735", "13965767 371 17845068750177042522", "150020 26 18411702132023041993", "151778 21 18048888686460665053", "15276724 80 18343581816700508094", "19319366 153 17829902283824332077", "20465049 17 17906762514492104028", "20739085 24 18411982489922847858", "20764821 26 18340765953708606341", "21772528 278 16965791783982962989", "21860390 5 18338526325505228379", "238918 7 17697024852092597101", "373842 8 18338805499107650737", "474144 1 18268440199129345625", "50150288 127 14951138705315125057", "508706 21 17835802993278431033", "5252454 2 17469039320608453541", "550186 83 18270977811578215340", "6086070 43 18115846599846541871", "86090 222 16829538636041284477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 89, 10, -1 }, { 743, 10, -2 }, { 231, 10, -2 }, { 86, 10, -1 }, { 1179, 10, -2 }, { 21, 10, -2 }, { -817, 10, -2 }, { -541, 10, -2 }, { -232, 10, -2 }, { 177, 10, -2 }, { -18, 10, -2 }, { -125, 10, -2 }, { -197, 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 { 1400776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3475, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 110, 21, 105, 133, 101, 70, 135, 144, 78, 176, 92, 74, 115, 127, 85, 62, 86, 136, 63, 118, 107, 172, 142, 60, 146, 77, 131, 153, 123, 45, 18, 102, 178, 173, 97, 2, 58, 40, 120, 119, 108, 145, 81, 82, 113, 171, 192, 124, 93, 55, 117, 88, 59, 112, 33, 80, 19, 147, 52, 175, 185, 53, 24, 161, 73, 10, 190, 96, 182, 148, 166, 90, 25, 98, 138, 151, 169, 69, 188, 170, 109, 72, 51, 66, 157, 68, 49, 30, 9, 4, 154, 181, 14, 95, 159, 29, 121, 15, 139, 38, 13, 184, 156, 150, 143, 61, 134, 177, 76, 116, 122, 128, 168, 39, 26, 141, 84, 149, 44, 179, 46, 31, 187, 129, 36, 20, 43, 8, 12, 35, 191, 94, 130, 64, 155, 47, 11, 162, 42, 186, 75, 152, 41, 158, 7, 48, 180, 67, 103, 164, 99, 183, 126, 79, 5, 83, 32, 140, 3, 57, 89, 50, 71, 87, 100, 6, 114, 106, 174, 104, 132, 165, 111, 16, 22, 65, 34, 125, 189, 27, 37, 23, 91, 163, 17, 28, 137, 54, 56, 160, 167 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.3", "11 0.3", "12 0.3", "13 0.14", "14 0.12", "15 -0.14", "16 0.71", "17 -0.24", "18 0.32", "19 0.57", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.3", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.66", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "7 0.05", "8 0.3", "9 0.3" } }, { 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 { 88, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 cation", "5 6 12 13 14 15 rings", "5 7 17 23 24 25 rings", "6 14 15 21 22 27 28 rings", "6 26 29 30 31 32 33 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 } } }