PC-Compounds ::= { { id { id cid 46903543 }, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, element { s, f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 4, 5, 7, 16, 30, 11, 17, 18, 60, 12, 13, 14, 21, 23, 32, 33, 11, 12, 15, 37, 14, 38, 39, 40, 18, 19, 41, 42, 43, 44, 45, 46, 17, 20, 22, 47, 48, 49, 50, 51, 25, 52, 26, 53, 54, 24, 55, 56, 57, 58, 25, 27, 59, 28, 29, 30, 31, 32, 61, 33, 62, 34, 35, 63, 64, 65, 36, 66, 36, 67, 68 }, order { double, double, single, single, single, single, 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, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 14, bottom 10, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 18, bottom 19, below 41, parity clockwise, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -33918, 10, -4 }, { 31065, 10, -4 }, { -11897, 10, -4 }, { -35282, 10, -4 }, { -43242, 10, -4 }, { -6673, 10, -3 }, { -33685, 10, -4 }, { 13233, 10, -4 }, { 39502, 10, -4 }, { -14064, 10, -4 }, { -4347, 10, -4 }, { -23756, 10, -4 }, { -47272, 10, -4 }, { 4902, 10, -4 }, { -21526, 10, -4 }, { -18047, 10, -4 }, { -9174, 10, -4 }, { -55684, 10, -4 }, { -53544, 10, -4 }, { -14763, 10, -4 }, { 24272, 10, -4 }, { 2759, 10, -4 }, { 18476, 10, -4 }, { 5992, 10, -4 }, { -2741, 10, -4 }, { 29605, 10, -4 }, { 18377, 10, -4 }, { 42971, 10, -4 }, { 21181, 10, -4 }, { 306, 10, -2 }, { 18069, 10, -4 }, { 47386, 10, -4 }, { 26571, 10, -4 }, { 42516, 10, -4 }, { 29986, 10, -4 }, { 4221, 10, -3 }, { -8107, 10, -4 }, { 1577, 10, -4 }, { -28799, 10, -4 }, { -1805, 10, -3 }, { -46434, 10, -4 }, { -12, 10, -2 }, { 11046, 10, -4 }, { -2878, 10, -3 }, { -14705, 10, -4 }, { -26852, 10, -4 }, { -60281, 10, -4 }, { -49949, 10, -4 }, { -46921, 10, -4 }, { -62466, 10, -4 }, { -56983, 10, -4 }, { -21542, 10, -4 }, { 21256, 10, -4 }, { 32283, 10, -4 }, { 948, 10, -3 }, { 24415, 10, -4 }, { 24684, 10, -4 }, { 10243, 10, -4 }, { -426, 10, -4 }, { -71775, 10, -4 }, { 49829, 10, -4 }, { 10747, 10, -4 }, { 865, 10, -3 }, { 57721, 10, -4 }, { 20429, 10, -4 }, { 52032, 10, -4 }, { 29747, 10, -4 }, { 51488, 10, -4 } }, y { { 9569, 10, -4 }, { 18067, 10, -4 }, { 196, 10, -3 }, { 8063, 10, -4 }, { 17822, 10, -4 }, { -11022, 10, -4 }, { -6258, 10, -4 }, { -24908, 10, -4 }, { -52888, 10, -4 }, { -20924, 10, -4 }, { -9615, 10, -4 }, { -16172, 10, -4 }, { -12328, 10, -4 }, { -1361, 10, -3 }, { -27207, 10, -4 }, { 1683, 10, -3 }, { 12625, 10, -4 }, { -3514, 10, -4 }, { -13645, 10, -4 }, { 27767, 10, -4 }, { -20582, 10, -4 }, { 19684, 10, -4 }, { -317, 10, -2 }, { 30576, 10, -4 }, { 34573, 10, -4 }, { -31893, 10, -4 }, { 37729, 10, -4 }, { -35603, 10, -4 }, { -38669, 10, -4 }, { 3111, 10, -3 }, { 51298, 10, -4 }, { -4607, 10, -3 }, { -49, 10, -1 }, { 38059, 10, -4 }, { 58247, 10, -4 }, { 51629, 10, -4 }, { -28965, 10, -4 }, { -7239, 10, -4 }, { -24941, 10, -4 }, { -11753, 10, -4 }, { -2231, 10, -3 }, { -15849, 10, -4 }, { -5069, 10, -4 }, { -34617, 10, -4 }, { -32571, 10, -4 }, { -19707, 10, -4 }, { 4913, 10, -4 }, { -3, 10, -4 }, { -18257, 10, -4 }, { -19988, 10, -4 }, { -4075, 10, -4 }, { 31232, 10, -4 }, { -12837, 10, -4 }, { -15944, 10, -4 }, { 16607, 10, -4 }, { -40492, 10, -4 }, { -25085, 10, -4 }, { -35406, 10, -4 }, { 43018, 10, -4 }, { -5175, 10, -4 }, { -30554, 10, -4 }, { -36007, 10, -4 }, { 56641, 10, -4 }, { -49352, 10, -4 }, { -54577, 10, -4 }, { 32903, 10, -4 }, { 68809, 10, -4 }, { 57038, 10, -4 } }, z { { -8974, 10, -4 }, { -4325, 10, -4 }, { 11949, 10, -4 }, { -23352, 10, -4 }, { -151, 10, -3 }, { 13581, 10, -4 }, { -1974, 10, -4 }, { 15576, 10, -4 }, { -17001, 10, -4 }, { 3687, 10, -4 }, { 7856, 10, -4 }, { -735, 10, -3 }, { -5, 10, -2 }, { 1935, 10, -3 }, { 15512, 10, -4 }, { -6072, 10, -4 }, { 3818, 10, -4 }, { 8672, 10, -4 }, { -14306, 10, -4 }, { -14189, 10, -4 }, { 6962, 10, -4 }, { 5862, 10, -4 }, { 27457, 10, -4 }, { -2216, 10, -4 }, { -12286, 10, -4 }, { -1423, 10, -4 }, { -89, 10, -4 }, { -456, 10, -4 }, { -10169, 10, -4 }, { -1238, 10, -4 }, { 3129, 10, -4 }, { -8389, 10, -4 }, { -17667, 10, -4 }, { 83, 10, -3 }, { 5198, 10, -4 }, { 4047, 10, -4 }, { -793, 10, -4 }, { -1083, 10, -4 }, { -11557, 10, -4 }, { -156, 10, -2 }, { 392, 10, -3 }, { 28195, 10, -4 }, { 22494, 10, -4 }, { 11991, 10, -4 }, { 22176, 10, -4 }, { 21444, 10, -4 }, { 349, 10, -3 }, { 17315, 10, -4 }, { -21687, 10, -4 }, { -13648, 10, -4 }, { -1836, 10, -3 }, { -21948, 10, -4 }, { -183, 10, -4 }, { 12887, 10, -4 }, { 13842, 10, -4 }, { 24736, 10, -4 }, { 3361, 10, -3 }, { 33671, 10, -4 }, { -18735, 10, -4 }, { 19492, 10, -4 }, { 6259, 10, -4 }, { -11328, 10, -4 }, { 4138, 10, -4 }, { -8008, 10, -4 }, { -2466, 10, -3 }, { -65, 10, -4 }, { 7718, 10, -4 }, { 5661, 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 "02CBB0F700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1200008, 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 { 50766, 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 { "11297010 23 18193535965313607733", "11434127 23 17260458181507274358", "11477941 20 18054505808258198278", "11488393 25 18409441501286662161", "11513181 2 18338220657620986983", "11524674 6 17904754832045906449", "12788726 201 17613157369085029539", "14363568 33 18410017628315999979", "14444916 359 18122076561050915004", "14659021 117 17618778060400837094", "14674994 50 17187295002388249096", "14955137 171 18194136114089191617", "15198563 99 17836369246135491852", "15297060 5 16037177725469308250", "15400415 2 17980480384316714965", "15664445 248 18410288086686129818", "15876981 60 17830186705538758350", "15968369 26 18335685140821304340", "16991981 162 17402057691209798350", "20028762 73 17830739021400846371", "21033650 10 17470464928161642562", "21133410 171 15748611573322564048", "21133665 82 18045497784744477232", "25019877 29 17831862717693924773", "255183 313 16898795262862308914", "3610482 184 16822247813873189862", "38695281 34 17979637062886378634", "4017518 198 18051132790015053996", "4516262 110 18266737082047334385", "50150288 127 16318734301699249166", "5080951 261 16890287182094989672", "5265222 85 17828777470618361156", "613672 6 17978484470084553364", "6700243 42 17696756558471660998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69902, 10, -2 }, { 1032, 10, -2 }, { 981, 10, -2 }, { 176, 10, -2 }, { 995, 10, -2 }, { 897, 10, -2 }, { 3, 10, -1 }, { -661, 10, -2 }, { 4, 10, -2 }, { -1903, 10, -2 }, { -295, 10, -2 }, { 7, 10, -1 }, { 178, 10, -2 }, { 245, 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 { 1482623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3937, 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 { 2, 125, 67, 39, 114, 145, 28, 31, 45, 56, 104, 46, 142, 5, 33, 90, 140, 81, 78, 123, 7, 147, 74, 26, 61, 64, 117, 20, 12, 3, 134, 17, 128, 139, 18, 85, 107, 22, 59, 88, 91, 32, 15, 97, 137, 82, 55, 115, 124, 73, 129, 21, 11, 35, 25, 44, 75, 71, 9, 86, 109, 79, 24, 6, 96, 13, 126, 69, 131, 4, 23, 83, 121, 108, 10, 100, 101, 30, 141, 144, 118, 92, 66, 84, 80, 72, 48, 143, 106, 112, 146, 77, 43, 36, 53, 60, 120, 127, 8, 122, 29, 70, 98, 76, 116, 110, 47, 51, 99, 65, 57, 58, 63, 54, 135, 38, 138, 93, 49, 103, 105, 50, 113, 34, 41, 14, 19, 133, 37, 94, 89, 136, 52, 111, 119, 42, 62, 102, 27, 95, 130, 40, 132, 1, 87, 68, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.45", "11 0.28", "12 0.36", "13 0.36", "14 0.27", "16 -0.01", "17 0.08", "18 0.28", "2 -0.19", "20 -0.15", "21 0.41", "22 -0.15", "23 0.27", "25 -0.15", "26 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 -0.15", "32 0.16", "33 0.16", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.65", "5 -0.65", "52 0.15", "55 0.15", "59 0.15", "6 -0.68", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.85", "8 -0.81", "9 -0.62" } }, { 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 { 8, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 8 cation", "1 9 acceptor", "6 16 17 20 22 24 25 rings", "6 27 30 31 34 35 36 rings", "6 9 26 28 29 32 33 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }