PC-Compounds ::= { { id { id cid 10001761 }, 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 }, element { i, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 15, 10, 21, 13, 22, 16, 39, 7, 9, 27, 7, 8, 23, 24, 25, 26, 10, 12, 11, 28, 29, 14, 16, 17, 13, 30, 15, 15, 31, 18, 19, 32, 20, 33, 20, 34, 35, 36, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 66898, 10, -4 }, { 19254, 10, -4 }, { 47627, 10, -4 }, { -42666, 10, -4 }, { -17393, 10, -4 }, { 5889, 10, -4 }, { -35, 10, -2 }, { 20323, 10, -4 }, { -26319, 10, -4 }, { 26243, 10, -4 }, { -40694, 10, -4 }, { 2748, 10, -3 }, { 40843, 10, -4 }, { 39607, 10, -4 }, { 46908, 10, -4 }, { -48243, 10, -4 }, { -46566, 10, -4 }, { -61663, 10, -4 }, { -59985, 10, -4 }, { -67533, 10, -4 }, { 26229, 10, -4 }, { 4726, 10, -3 }, { 4508, 10, -4 }, { 3335, 10, -4 }, { -1021, 10, -4 }, { -1919, 10, -4 }, { -19612, 10, -4 }, { -23855, 10, -4 }, { -24727, 10, -4 }, { 22778, 10, -4 }, { 44771, 10, -4 }, { -40805, 10, -4 }, { -67663, 10, -4 }, { -64556, 10, -4 }, { -7798, 10, -3 }, { 34527, 10, -4 }, { 19157, 10, -4 }, { 29386, 10, -4 }, { -49395, 10, -4 }, { 55105, 10, -4 }, { 48969, 10, -4 }, { 37581, 10, -4 } }, y { { 1757, 10, -4 }, { 24556, 10, -4 }, { -22735, 10, -4 }, { 19385, 10, -4 }, { -1792, 10, -4 }, { 591, 10, -4 }, { -1746, 10, -4 }, { 886, 10, -4 }, { -4042, 10, -4 }, { 12862, 10, -4 }, { -426, 10, -3 }, { -11, 10, -1 }, { -10906, 10, -4 }, { 12957, 10, -4 }, { 1072, 10, -4 }, { 747, 10, -3 }, { -16369, 10, -4 }, { 7089, 10, -4 }, { -16749, 10, -4 }, { -5021, 10, -4 }, { 36327, 10, -4 }, { -30332, 10, -4 }, { -7316, 10, -4 }, { 9934, 10, -4 }, { -11336, 10, -4 }, { 6089, 10, -4 }, { 7161, 10, -4 }, { -13606, 10, -4 }, { 3605, 10, -4 }, { -20352, 10, -4 }, { 22002, 10, -4 }, { -25586, 10, -4 }, { 16149, 10, -4 }, { -26176, 10, -4 }, { -5319, 10, -4 }, { 38626, 10, -4 }, { 44656, 10, -4 }, { 35778, 10, -4 }, { 26372, 10, -4 }, { -37932, 10, -4 }, { -24088, 10, -4 }, { -35365, 10, -4 } }, z { { -7424, 10, -4 }, { 2996, 10, -4 }, { 2349, 10, -4 }, { -7382, 10, -4 }, { 3394, 10, -4 }, { 10937, 10, -4 }, { -904, 10, -4 }, { 6581, 10, -4 }, { -798, 10, -3 }, { 284, 10, -3 }, { -3953, 10, -4 }, { 6413, 10, -4 }, { 2418, 10, -4 }, { -1157, 10, -4 }, { -1369, 10, -4 }, { -3832, 10, -4 }, { -283, 10, -4 }, { -42, 10, -4 }, { 3507, 10, -4 }, { 3628, 10, -4 }, { -1027, 10, -4 }, { -9709, 10, -4 }, { 18437, 10, -4 }, { 16104, 10, -4 }, { -563, 10, -3 }, { -8426, 10, -4 }, { 7751, 10, -4 }, { -12784, 10, -4 }, { -15693, 10, -4 }, { 9344, 10, -4 }, { -4189, 10, -4 }, { -31, 10, -3 }, { 1, 10, -2 }, { 6369, 10, -4 }, { 6581, 10, -4 }, { 5743, 10, -4 }, { -295, 10, -4 }, { -11501, 10, -4 }, { -6687, 10, -4 }, { -9217, 10, -4 }, { -18534, 10, -4 }, { -10598, 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 "00989D6100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719975, 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 { 40595, 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 { "10595046 47 18268991050291665097", "10673678 19 17751378376853148412", "11524674 6 16917349260389753799", "11796584 16 16988839497331074350", "12107183 9 17758950425369756185", "12616971 3 17846212302287896285", "12730499 353 18187930629122632178", "13167823 11 18410005563963953003", "13533116 47 17988924448928581738", "13668630 136 17704080611239198518", "14170010 4 18410854408626526744", "14341114 176 18408605868592467361", "14933364 13 18407761443451254373", "15183329 4 18412826867418227441", "15537594 2 17775281668766261694", "17844677 252 18410296917402211865", "20645477 70 18410292497796728138", "21267235 1 18409735088387749521", "220451 1 17918274268265298071", "221357 26 18334855008856264404", "23536379 177 18410855451944532771", "23559900 14 18410849984509089889", "3004659 81 18202846569273194194", "4073 2 18041283286884538491", "4214541 1 18409444783153366145", "46194498 28 18040154037435740820", "465052 167 18273498957586883918", "5281201 14 18335699455308530293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4421, 10, -1 }, { 1901, 10, -2 }, { 276, 10, -2 }, { 88, 10, -2 }, { 1638, 10, -2 }, { 93, 10, -2 }, { 3, 10, -2 }, { -475, 10, -2 }, { 259, 10, -2 }, { -337, 10, -2 }, { 35, 10, -2 }, { -33, 10, -2 }, { -1, 10, -1 }, { 75, 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 { 904433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2602, 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 "2012.02.08" }, value ivec { 1, 93, 47, 124, 98, 81, 36, 16, 30, 77, 80, 50, 145, 113, 7, 52, 119, 14, 129, 19, 89, 127, 58, 33, 102, 45, 140, 54, 103, 25, 118, 6, 53, 65, 87, 26, 108, 73, 2, 94, 105, 64, 63, 88, 109, 12, 134, 32, 99, 106, 115, 95, 97, 34, 121, 3, 24, 100, 137, 10, 42, 49, 37, 59, 143, 28, 136, 62, 21, 82, 61, 101, 112, 111, 40, 142, 138, 116, 104, 23, 9, 41, 75, 144, 133, 38, 18, 11, 46, 57, 139, 39, 110, 141, 56, 85, 27, 96, 84, 78, 76, 91, 4, 86, 71, 60, 22, 79, 122, 35, 135, 68, 44, 128, 20, 74, 15, 8, 70, 31, 90, 146, 123, 66, 48, 17, 51, 117, 126, 130, 69, 125, 114, 132, 5, 43, 55, 131, 120, 107, 83, 29, 92, 13, 72, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.08", "11 -0.14", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "27 0.36", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.45", "4 -0.53", "5 -0.9", "6 0.14", "7 0.27", "8 -0.14", "9 0.41" } }, { 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 { 7, 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 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 11 16 17 18 19 20 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 3 } } }