PC-Compounds ::= { { id { id cid 70407675 }, 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 }, element { f, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 20, 19, 19, 23, 53, 29, 31, 6, 7, 8, 32, 7, 11, 33, 34, 35, 9, 10, 36, 12, 15, 37, 13, 38, 39, 16, 40, 41, 14, 42, 43, 14, 44, 45, 46, 47, 17, 18, 19, 48, 49, 20, 50, 21, 51, 22, 22, 52, 54, 24, 55, 56, 25, 57, 58, 26, 59, 60, 27, 61, 62, 28, 29, 30, 63, 64, 31, 65, 66 }, order { single, double, single, single, single, single, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 32, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 7, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 10, below 36, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 15, below 37, 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, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 28756, 10, -4 }, { -42877, 10, -4 }, { -4172, 10, -3 }, { 4464, 10, -4 }, { 6825, 10, -4 }, { -8138, 10, -4 }, { -203, 10, -4 }, { 13184, 10, -4 }, { 28572, 10, -4 }, { 9785, 10, -4 }, { -14665, 10, -4 }, { 35115, 10, -4 }, { 16377, 10, -4 }, { 31475, 10, -4 }, { 32624, 10, -4 }, { -27584, 10, -4 }, { 28752, 10, -4 }, { 40214, 10, -4 }, { -38177, 10, -4 }, { 32469, 10, -4 }, { 43933, 10, -4 }, { 40059, 10, -4 }, { -516, 10, -2 }, { -45486, 10, -4 }, { -35147, 10, -4 }, { -29135, 10, -4 }, { -18707, 10, -4 }, { -22174, 10, -4 }, { -537, 10, -3 }, { -12338, 10, -4 }, { 713, 10, -4 }, { 1234, 10, -3 }, { -14006, 10, -4 }, { -931, 10, -4 }, { 85, 10, -3 }, { 8789, 10, -4 }, { 32647, 10, -4 }, { -1066, 10, -4 }, { 12955, 10, -4 }, { -16885, 10, -4 }, { -7943, 10, -4 }, { 4603, 10, -3 }, { 3205, 10, -3 }, { 12223, 10, -4 }, { 14058, 10, -4 }, { 35889, 10, -4 }, { 35768, 10, -4 }, { -25302, 10, -4 }, { -31899, 10, -4 }, { 22864, 10, -4 }, { 43304, 10, -4 }, { 49841, 10, -4 }, { -3721, 10, -3 }, { 42951, 10, -4 }, { -56486, 10, -4 }, { -59183, 10, -4 }, { -53512, 10, -4 }, { -40741, 10, -4 }, { -39869, 10, -4 }, { -2711, 10, -3 }, { -24624, 10, -4 }, { -37033, 10, -4 }, { -32499, 10, -4 }, { -2063, 10, -4 }, { -14809, 10, -4 }, { 8757, 10, -4 } }, y { { 28688, 10, -4 }, { -32099, 10, -4 }, { -12494, 10, -4 }, { 35518, 10, -4 }, { -23186, 10, -4 }, { -23475, 10, -4 }, { -13711, 10, -4 }, { -17788, 10, -4 }, { -16177, 10, -4 }, { -27099, 10, -4 }, { -34948, 10, -4 }, { -11997, 10, -4 }, { -22643, 10, -4 }, { -21468, 10, -4 }, { -6452, 10, -4 }, { -30888, 10, -4 }, { 6927, 10, -4 }, { -10923, 10, -4 }, { -25523, 10, -4 }, { 15838, 10, -4 }, { -2012, 10, -4 }, { 11368, 10, -4 }, { -495, 10, -3 }, { 2927, 10, -4 }, { 132, 10, -2 }, { 20813, 10, -4 }, { 30737, 10, -4 }, { 4381, 10, -3 }, { 27123, 10, -4 }, { 52741, 10, -4 }, { 48142, 10, -4 }, { -31465, 10, -4 }, { -19498, 10, -4 }, { -3241, 10, -4 }, { -15442, 10, -4 }, { -7985, 10, -4 }, { -26062, 10, -4 }, { -27518, 10, -4 }, { -37347, 10, -4 }, { -42624, 10, -4 }, { -39583, 10, -4 }, { -11741, 10, -4 }, { -1846, 10, -4 }, { -12976, 10, -4 }, { -29819, 10, -4 }, { -1785, 10, -3 }, { -31373, 10, -4 }, { -23616, 10, -4 }, { -3965, 10, -3 }, { 10618, 10, -4 }, { -21315, 10, -4 }, { -549, 10, -3 }, { -7822, 10, -4 }, { 18308, 10, -4 }, { 1812, 10, -4 }, { -11848, 10, -4 }, { 8053, 10, -4 }, { -4015, 10, -4 }, { 20235, 10, -4 }, { 818, 10, -3 }, { 1378, 10, -3 }, { 26054, 10, -4 }, { 47134, 10, -4 }, { 17058, 10, -4 }, { 62977, 10, -4 }, { 54708, 10, -4 } }, z { { 12253, 10, -4 }, { 122, 10, -4 }, { 1255, 10, -3 }, { -4047, 10, -4 }, { 3806, 10, -4 }, { 4906, 10, -4 }, { 13081, 10, -4 }, { -882, 10, -3 }, { -7335, 10, -4 }, { -20618, 10, -4 }, { 11678, 10, -4 }, { -20655, 10, -4 }, { -33614, 10, -4 }, { -32037, 10, -4 }, { 3657, 10, -4 }, { 18827, 10, -4 }, { 2909, 10, -4 }, { 14474, 10, -4 }, { 9365, 10, -4 }, { 12977, 10, -4 }, { 2454, 10, -3 }, { 23794, 10, -4 }, { 5181, 10, -4 }, { -636, 10, -3 }, { -1652, 10, -4 }, { -13492, 10, -4 }, { -9023, 10, -4 }, { -5793, 10, -4 }, { -7994, 10, -4 }, { -1691, 10, -4 }, { -99, 10, -3 }, { 8109, 10, -4 }, { -3285, 10, -4 }, { 10397, 10, -4 }, { 23725, 10, -4 }, { -11132, 10, -4 }, { -4746, 10, -4 }, { -22131, 10, -4 }, { -18267, 10, -4 }, { 4166, 10, -4 }, { 19004, 10, -4 }, { -19548, 10, -4 }, { -23479, 10, -4 }, { -36714, 10, -4 }, { -41565, 10, -4 }, { -41392, 10, -4 }, { -30095, 10, -4 }, { 26702, 10, -4 }, { 23812, 10, -4 }, { -5431, 10, -4 }, { 15205, 10, -4 }, { 32964, 10, -4 }, { 20358, 10, -4 }, { 31631, 10, -4 }, { 12276, 10, -4 }, { 132, 10, -3 }, { -11795, 10, -4 }, { -13407, 10, -4 }, { 5321, 10, -4 }, { 3876, 10, -4 }, { -20609, 10, -4 }, { -19022, 10, -4 }, { -6419, 10, -4 }, { -10363, 10, -4 }, { 882, 10, -4 }, { 2158, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043255FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556335, 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 { 30447, 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 { "108634 29 18339355250098576370", "10864689 126 18048878499236089093", "11059048 146 17471591927378737053", "11285246 1 16326569236849248710", "11828532 37 17968373572163415115", "12128747 34 18192135020186513538", "12788726 201 18116739342794334879", "13617811 41 17681840609831709565", "14081887 123 18262515884444511047", "14114207 22 16966021594681545135", "15420108 30 17190667195675964068", "15961568 22 18194405712763884148", "16120349 306 16682048566307287233", "161222 619 18340196513885637501", "17818456 19 17968652705481233210", "19319366 153 16752984035034390141", "20531524 4 18266180539208854444", "20764821 26 18261121772325113245", "21133410 32 17475565652533107990", "21591340 35 17043437649509824416", "21860390 5 17976827806519639190", "22121540 332 18343582941649318524", "238918 7 18271512144233062946", "24941158 1 17131560444496139310", "469060 322 17986088924415162591", "508706 21 18266459806424714417", "550186 7 18339350895276018982", "6004065 56 18338221770386573559", "86090 222 18050853221624300537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61486, 10, -2 }, { 909, 10, -2 }, { 686, 10, -2 }, { 267, 10, -2 }, { 271, 10, -2 }, { 694, 10, -2 }, { 145, 10, -2 }, { -19, 10, -1 }, { -195, 10, -2 }, { 651, 10, -2 }, { -17, 10, -2 }, { -384, 10, -2 }, { -186, 10, -2 }, { 467, 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 { 128297, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 349, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 76, 43, 63, 109, 33, 59, 4, 65, 30, 62, 24, 70, 27, 96, 7, 61, 58, 34, 51, 95, 22, 105, 5, 101, 78, 89, 14, 12, 69, 23, 75, 40, 42, 83, 10, 99, 85, 3, 57, 84, 18, 55, 11, 37, 9, 20, 46, 102, 2, 47, 41, 26, 71, 97, 88, 80, 48, 103, 6, 79, 25, 17, 90, 108, 98, 31, 53, 104, 39, 67, 74, 50, 38, 77, 93, 15, 16, 21, 13, 54, 81, 45, 8, 73, 36, 56, 52, 64, 44, 28, 92, 94, 29, 66, 107, 100, 91, 35, 72, 82, 68, 106, 86, 60, 49, 32, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "11 0.09", "15 -0.14", "16 0.06", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 0.3", "26 0.14", "27 -0.14", "28 -0.15", "29 0.16", "3 -0.73", "30 -0.15", "31 0.16", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "4 -0.62", "5 -0.19", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "6 -0.19", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.2", "8 0.09", "9 0.14" } }, { 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 { 128, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 15 17 18 20 21 22 rings", "6 4 27 28 29 30 31 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }