PC-Compounds ::= { { id { id cid 70683923 }, 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 }, element { 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 13, 18, 10, 42, 16, 32, 19, 22, 59, 26, 60, 10, 11, 14, 10, 12, 15, 11, 12, 13, 33, 34, 16, 20, 35, 36, 21, 37, 38, 19, 18, 19, 22, 23, 24, 39, 25, 40, 27, 26, 41, 28, 29, 30, 31, 27, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 57, 58, 59, 60 }, conformers { { x { { -1691, 10, -3 }, { 4599, 10, -3 }, { -4783, 10, -4 }, { -32425, 10, -4 }, { -56595, 10, -4 }, { -60101, 10, -4 }, { 24136, 10, -4 }, { 27741, 10, -4 }, { 5587, 10, -4 }, { 32721, 10, -4 }, { 10568, 10, -4 }, { 14173, 10, -4 }, { -875, 10, -3 }, { 29288, 10, -4 }, { 36773, 10, -4 }, { -13191, 10, -4 }, { -3641, 10, -3 }, { -30484, 10, -4 }, { -27797, 10, -4 }, { 32165, 10, -4 }, { 45447, 10, -4 }, { -50312, 10, -4 }, { -38436, 10, -4 }, { 23731, 10, -4 }, { 42616, 10, -4 }, { -52319, 10, -4 }, { -58243, 10, -4 }, { 9476, 10, -4 }, { 27281, 10, -4 }, { 29432, 10, -4 }, { 51768, 10, -4 }, { -2137, 10, -4 }, { 3863, 10, -4 }, { 10261, 10, -4 }, { 38569, 10, -4 }, { 22531, 10, -4 }, { 4313, 10, -3 }, { 30973, 10, -4 }, { 42382, 10, -4 }, { 55184, 10, -4 }, { -33842, 10, -4 }, { 50753, 10, -4 }, { -69066, 10, -4 }, { 7226, 10, -4 }, { 7014, 10, -4 }, { 2698, 10, -4 }, { 37698, 10, -4 }, { 2092, 10, -3 }, { 2595, 10, -3 }, { 23414, 10, -4 }, { 31155, 10, -4 }, { 23397, 10, -4 }, { 61161, 10, -4 }, { 47004, 10, -4 }, { 54218, 10, -4 }, { -11337, 10, -4 }, { 2992, 10, -4 }, { 4454, 10, -4 }, { -50126, 10, -4 }, { -69443, 10, -4 } }, y { { 6584, 10, -4 }, { 9119, 10, -4 }, { -25825, 10, -4 }, { -28892, 10, -4 }, { -19987, 10, -4 }, { 24215, 10, -4 }, { 1356, 10, -3 }, { -471, 10, -3 }, { -352, 10, -4 }, { 6019, 10, -4 }, { 10374, 10, -4 }, { -7893, 10, -4 }, { -3707, 10, -4 }, { 25081, 10, -4 }, { -12901, 10, -4 }, { -15675, 10, -4 }, { -7206, 10, -4 }, { 4666, 10, -4 }, { -18213, 10, -4 }, { 37247, 10, -4 }, { -22365, 10, -4 }, { -8596, 10, -4 }, { 15251, 10, -4 }, { 47185, 10, -4 }, { -34946, 10, -4 }, { 13904, 10, -4 }, { 2004, 10, -4 }, { 47062, 10, -4 }, { 59064, 10, -4 }, { -4125, 10, -3 }, { -43853, 10, -4 }, { -24963, 10, -4 }, { 16168, 10, -4 }, { -16155, 10, -4 }, { 2213, 10, -3 }, { 27486, 10, -4 }, { -6435, 10, -4 }, { -18351, 10, -4 }, { 37874, 10, -4 }, { -1838, 10, -3 }, { 2453, 10, -3 }, { 3736, 10, -4 }, { 937, 10, -4 }, { 3954, 10, -3 }, { 56749, 10, -4 }, { 45442, 10, -4 }, { 58648, 10, -4 }, { 59428, 10, -4 }, { 68344, 10, -4 }, { -35662, 10, -4 }, { -511, 10, -2 }, { -42668, 10, -4 }, { -38797, 10, -4 }, { -46831, 10, -4 }, { -52867, 10, -4 }, { -2592, 10, -3 }, { -15641, 10, -4 }, { -33265, 10, -4 }, { -26605, 10, -4 }, { 21564, 10, -4 } }, z { { 3746, 10, -4 }, { 1738, 10, -4 }, { -896, 10, -3 }, { -8945, 10, -4 }, { -4482, 10, -4 }, { 12515, 10, -4 }, { -6837, 10, -4 }, { 8555, 10, -4 }, { -42, 10, -4 }, { 116, 10, -3 }, { -7438, 10, -4 }, { 7955, 10, -4 }, { -677, 10, -4 }, { -1482, 10, -3 }, { 17178, 10, -4 }, { -4933, 10, -4 }, { -579, 10, -4 }, { 3656, 10, -4 }, { -5162, 10, -4 }, { -6377, 10, -4 }, { 9258, 10, -4 }, { -44, 10, -3 }, { 8063, 10, -4 }, { -2988, 10, -4 }, { 5375, 10, -4 }, { 8214, 10, -4 }, { 3971, 10, -4 }, { -7836, 10, -4 }, { 5497, 10, -4 }, { 9002, 10, -4 }, { -2536, 10, -4 }, { -22831, 10, -4 }, { -1374, 10, -3 }, { 13843, 10, -4 }, { -19904, 10, -4 }, { -23107, 10, -4 }, { 23365, 10, -4 }, { 24721, 10, -4 }, { -2644, 10, -4 }, { 6435, 10, -4 }, { 11376, 10, -4 }, { 8215, 10, -4 }, { 4082, 10, -4 }, { -15394, 10, -4 }, { -12333, 10, -4 }, { 614, 10, -4 }, { 8844, 10, -4 }, { 14398, 10, -4 }, { -154, 10, -4 }, { 16162, 10, -4 }, { 13489, 10, -4 }, { -3, 10, -3 }, { -5004, 10, -4 }, { -11932, 10, -4 }, { 3171, 10, -4 }, { -28704, 10, -4 }, { -25422, 10, -4 }, { -25546, 10, -4 }, { -7365, 10, -4 }, { 11953, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04368D1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909222, 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 { 55853, 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 18199474259911696849", "10937287 8 17904203977110533924", "11331351 85 18194401091891049608", "12107183 9 18195529195042067451", "12166972 35 18341894052480143329", "12236239 1 18409165540884429307", "12422481 6 18270397162223062695", "12788726 201 17693653023519406631", "13008946 267 18412263965406740432", "13583140 156 18114758134488984001", "13785724 45 18195816158982123086", "14117953 113 18051131385518816421", "14739800 52 18056189421757042048", "14790565 3 18268435818167757833", "14955137 171 18263088716780226498", "15664445 248 18412271653618921302", "17818456 19 18129942273835596963", "17980427 26 18122896801589876948", "1813 80 17968935276233389666", "18681886 176 18272938258264793164", "19302320 297 18123486994679586593", "19319366 153 17980197809468621628", "20642791 268 18340471366402384224", "20739085 24 18340487751439036510", "21344244 78 18337375072707209680", "22849341 161 18263936440340109424", "23559900 14 17775018876727944308", "24771293 8 18340755049540781608", "3680242 22 18340780247528591585", "4144715 1 18041008328037587713", "4516262 110 18189895503462057245", "474 4 17753330069167483141", "5912855 24 18122631814897987819", "6058803 2 18271241733371778943", "6695519 79 17616841136743666523", "67856867 119 18265608960603176305", "79837 15 17253992464614479400", "9981440 41 17686897636925862096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62333, 10, -2 }, { 1234, 10, -2 }, { 705, 10, -2 }, { 129, 10, -2 }, { 1422, 10, -2 }, { 771, 10, -2 }, { 26, 10, -2 }, { -45, 10, -1 }, { -342, 10, -2 }, { -1131, 10, -2 }, { 65, 10, -2 }, { -31, 10, -2 }, { -35, 10, -2 }, { -278, 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 { 1340592, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 345, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 96, 112, 124, 77, 20, 83, 92, 75, 28, 151, 102, 86, 125, 42, 104, 98, 76, 138, 84, 100, 93, 47, 117, 136, 155, 106, 74, 26, 80, 27, 78, 64, 103, 150, 82, 71, 85, 57, 61, 143, 140, 88, 97, 38, 116, 109, 14, 44, 48, 10, 114, 154, 59, 53, 152, 23, 50, 122, 15, 127, 119, 33, 130, 153, 16, 60, 90, 72, 91, 43, 24, 8, 65, 68, 63, 137, 25, 142, 51, 12, 46, 149, 54, 107, 69, 55, 147, 118, 2, 145, 135, 132, 36, 62, 45, 89, 133, 123, 115, 40, 70, 121, 18, 52, 19, 129, 95, 148, 39, 67, 99, 32, 34, 7, 131, 35, 30, 113, 110, 139, 58, 22, 111, 37, 108, 79, 11, 49, 128, 17, 41, 126, 66, 134, 5, 29, 4, 13, 3, 56, 144, 21, 73, 81, 6, 94, 9, 31, 146, 101, 105, 87, 141, 120 } } } } }, 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 -0.16", "10 0.08", "11 -0.15", "12 -0.15", "13 0.05", "14 0.28", "15 0.28", "16 0.09", "17 0.09", "18 0.08", "19 0.47", "2 -0.53", "20 -0.29", "21 -0.29", "22 0.08", "23 -0.15", "24 -0.28", "25 -0.28", "26 0.08", "27 -0.15", "28 0.14", "29 0.14", "3 -0.36", "30 0.14", "31 0.14", "32 0.28", "33 0.15", "34 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.45", "43 0.15", "5 -0.53", "59 0.45", "6 -0.53", "60 0.45", "7 -0.14", "8 -0.14", "9 0.03" } }, { 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 { 6, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 24 28 29 hydrophobe", "3 25 30 31 hydrophobe", "6 1 13 16 17 18 19 rings", "6 17 18 22 23 26 27 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 32, 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 57 } } }