PC-Compounds ::= { { id { id cid 50746464 }, 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, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 11, 12, 29, 8, 10, 11, 13, 14, 12, 23, 43, 19, 29, 48, 9, 12, 35, 15, 36, 37, 13, 16, 14, 18, 17, 38, 39, 40, 20, 41, 19, 22, 21, 42, 24, 21, 44, 45, 25, 46, 27, 28, 26, 47, 26, 49, 50, 31, 51, 32, 52, 30, 34, 53, 54, 33, 55, 33, 56, 57, 58, 59, 60 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 35, parity any, type tetrahedral } }, 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 { { 9785, 10, -4 }, { -21083, 10, -4 }, { -1178, 10, -4 }, { 5712, 10, -4 }, { 24988, 10, -4 }, { -21579, 10, -4 }, { 5714, 10, -4 }, { -4218, 10, -4 }, { 1449, 10, -4 }, { 9504, 10, -4 }, { 11665, 10, -4 }, { -16529, 10, -4 }, { 1922, 10, -3 }, { 2152, 10, -3 }, { 13767, 10, -4 }, { 3985, 10, -4 }, { 27528, 10, -4 }, { 23301, 10, -4 }, { 19625, 10, -4 }, { 8118, 10, -4 }, { 1779, 10, -3 }, { 41394, 10, -4 }, { -32811, 10, -4 }, { 25589, 10, -4 }, { 4736, 10, -3 }, { 39458, 10, -4 }, { -36491, 10, -4 }, { -40198, 10, -4 }, { -3596, 10, -4 }, { -17796, 10, -4 }, { -47561, 10, -4 }, { -51267, 10, -4 }, { -54948, 10, -4 }, { -28217, 10, -4 }, { -8125, 10, -4 }, { 3762, 10, -4 }, { -6342, 10, -4 }, { 11737, 10, -4 }, { 16686, 10, -4 }, { 22285, 10, -4 }, { -357, 10, -3 }, { 30829, 10, -4 }, { -16757, 10, -4 }, { 3778, 10, -4 }, { 21022, 10, -4 }, { 47683, 10, -4 }, { 20237, 10, -4 }, { 1833, 10, -4 }, { 58157, 10, -4 }, { 44118, 10, -4 }, { -30813, 10, -4 }, { -3796, 10, -3 }, { -19591, 10, -4 }, { -1853, 10, -3 }, { -50423, 10, -4 }, { -57015, 10, -4 }, { -63558, 10, -4 }, { -26558, 10, -4 }, { -38273, 10, -4 }, { -27831, 10, -4 } }, y { { -2625, 10, -4 }, { 7402, 10, -4 }, { -46211, 10, -4 }, { 17278, 10, -4 }, { 8177, 10, -4 }, { 12413, 10, -4 }, { -23713, 10, -4 }, { 2201, 10, -3 }, { 22996, 10, -4 }, { 25587, 10, -4 }, { 4835, 10, -4 }, { 12957, 10, -4 }, { 20847, 10, -4 }, { 436, 10, -4 }, { 31898, 10, -4 }, { 38335, 10, -4 }, { -13081, 10, -4 }, { 28873, 10, -4 }, { -24571, 10, -4 }, { 46238, 10, -4 }, { 41514, 10, -4 }, { -1418, 10, -3 }, { 5131, 10, -4 }, { -37159, 10, -4 }, { -26769, 10, -4 }, { -38259, 10, -4 }, { 5735, 10, -4 }, { -265, 10, -3 }, { -34193, 10, -4 }, { -28857, 10, -4 }, { -1444, 10, -4 }, { -9828, 10, -4 }, { -9226, 10, -4 }, { -39895, 10, -4 }, { 31919, 10, -4 }, { 13169, 10, -4 }, { 27124, 10, -4 }, { 41921, 10, -4 }, { 32885, 10, -4 }, { 27714, 10, -4 }, { 42851, 10, -4 }, { 25249, 10, -4 }, { 17802, 10, -4 }, { 56084, 10, -4 }, { 47637, 10, -4 }, { -5318, 10, -4 }, { -46539, 10, -4 }, { -14356, 10, -4 }, { -27625, 10, -4 }, { -48055, 10, -4 }, { 11753, 10, -4 }, { -3656, 10, -4 }, { -22312, 10, -4 }, { -22891, 10, -4 }, { -982, 10, -4 }, { -1591, 10, -3 }, { -14827, 10, -4 }, { -467, 10, -2 }, { -35725, 10, -4 }, { -45811, 10, -4 } }, z { { -18396, 10, -4 }, { -25725, 10, -4 }, { 2433, 10, -4 }, { -6948, 10, -4 }, { 11547, 10, -4 }, { -2805, 10, -4 }, { 2394, 10, -4 }, { -16525, 10, -4 }, { -30737, 10, -4 }, { 3947, 10, -4 }, { -8859, 10, -4 }, { -15767, 10, -4 }, { 12831, 10, -4 }, { 1768, 10, -4 }, { -31927, 10, -4 }, { 6, 10, -1 }, { 1026, 10, -4 }, { 23581, 10, -4 }, { 1339, 10, -4 }, { 16741, 10, -4 }, { 25532, 10, -4 }, { 0, 10, 0 }, { 1788, 10, -4 }, { 626, 10, -4 }, { -712, 10, -4 }, { -399, 10, -4 }, { 15228, 10, -4 }, { -7124, 10, -4 }, { 2866, 10, -4 }, { 4037, 10, -4 }, { 19758, 10, -4 }, { -2596, 10, -4 }, { 10846, 10, -4 }, { 4232, 10, -4 }, { -14314, 10, -4 }, { -34972, 10, -4 }, { -37289, 10, -4 }, { -28025, 10, -4 }, { -42431, 10, -4 }, { -26483, 10, -4 }, { -287, 10, -4 }, { 30546, 10, -4 }, { 4345, 10, -4 }, { 18227, 10, -4 }, { 33896, 10, -4 }, { -295, 10, -4 }, { 8, 10, -2 }, { 3132, 10, -4 }, { -152, 10, -3 }, { -958, 10, -4 }, { 22278, 10, -4 }, { -17648, 10, -4 }, { -4548, 10, -4 }, { 13193, 10, -4 }, { 30224, 10, -4 }, { -952, 10, -3 }, { 14373, 10, -4 }, { 1265, 10, -3 }, { 5187, 10, -4 }, { -4974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306546000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1139491, 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 { 60926, 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 { "10675989 125 15379625761408085268", "10794284 68 17558858129804360976", "11578080 2 14456199455956942864", "11582403 64 16266024075103963458", "12633257 1 18195794374528079777", "12677640 9 18198628736234133289", "12788726 201 18054803792978223070", "13103583 49 17916314831344115625", "13135754 10 17409104499512458764", "13402501 40 18189056400165274411", "150020 26 18116739437399861675", "15297060 5 17615995612402450749", "15324884 4 17969759982710157957", "17818456 19 16463883490493476752", "19315092 285 17988357174433242667", "20775530 9 18116719517214766515", "21133410 38 17840586226212909263", "23559900 14 18187082854508815245", "392239 28 18125715695789251994", "463206 1 18337962203358311395", "469060 322 15872002654229543649", "50150288 127 16550579384931652144", "563151 40 16900497861250535774", "57527295 17 16899002563780289076", "581034 39 17543637881892034856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 809, 10, -2 }, { 689, 10, -2 }, { 246, 10, -2 }, { 867, 10, -2 }, { 117, 10, -2 }, { -139, 10, -2 }, { 653, 10, -2 }, { 276, 10, -2 }, { -559, 10, -2 }, { 218, 10, -2 }, { -1, 10, -1 }, { -39, 10, -1 }, { 142, 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 { 1436771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3573, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 92, 37, 4, 51, 99, 102, 87, 21, 62, 60, 25, 80, 36, 28, 27, 91, 9, 73, 88, 82, 69, 38, 81, 65, 33, 79, 55, 77, 35, 63, 97, 78, 23, 75, 45, 58, 67, 42, 85, 84, 43, 46, 8, 100, 52, 101, 64, 29, 95, 68, 71, 74, 104, 5, 103, 24, 53, 13, 14, 94, 3, 89, 11, 19, 57, 86, 66, 76, 96, 6, 26, 93, 18, 61, 70, 47, 15, 7, 49, 10, 90, 17, 12, 40, 31, 20, 16, 83, 48, 44, 32, 98, 59, 50, 54, 30, 34, 39, 41, 56, 72, 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 { "46", "1 -0.57", "10 0.12", "11 0.63", "12 0.57", "13 0.18", "14 0.36", "16 -0.15", "17 0.09", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.06", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.48", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.55", "8 0.36" } }, { 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 { "12", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 13 16 18 20 21 rings", "6 17 19 22 24 25 26 rings", "6 23 27 28 31 32 33 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }