PC-Compounds ::= { { id { id cid 60158525 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { o, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 45, 45, 45 }, aid2 { 21, 22, 30, 41, 29, 38, 45, 7, 12, 21, 13, 22, 18, 23, 24, 13, 23, 21, 22, 25, 23, 29, 60, 14, 15, 46, 16, 18, 16, 17, 19, 47, 48, 49, 20, 50, 51, 52, 53, 20, 54, 55, 56, 57, 26, 58, 59, 27, 28, 30, 31, 32, 61, 33, 62, 35, 34, 36, 63, 37, 64, 37, 65, 38, 66, 39, 40, 38, 67, 68, 42, 69, 43, 70, 71, 72, 73, 44, 74, 44, 75, 76, 77, 78, 79 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 14, bottom 15, below 46, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 16, bottom 9, below 18, parity counterclockwise, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -47398, 10, -4 }, { -5966, 10, -4 }, { 2729, 10, -3 }, { 16006, 10, -4 }, { 14183, 10, -4 }, { -30102, 10, -4 }, { -18535, 10, -4 }, { 11911, 10, -4 }, { 1635, 10, -4 }, { -27294, 10, -4 }, { 2443, 10, -3 }, { -36746, 10, -4 }, { -8876, 10, -4 }, { -28079, 10, -4 }, { -41526, 10, -4 }, { -15498, 10, -4 }, { -34346, 10, -4 }, { -1368, 10, -4 }, { -48261, 10, -4 }, { -39217, 10, -4 }, { -36175, 10, -4 }, { -16177, 10, -4 }, { 12709, 10, -4 }, { 2263, 10, -3 }, { -29276, 10, -4 }, { 20425, 10, -4 }, { -239, 10, -2 }, { -36586, 10, -4 }, { 25333, 10, -4 }, { 2286, 10, -3 }, { 15894, 10, -4 }, { -25834, 10, -4 }, { -3852, 10, -3 }, { 20764, 10, -4 }, { 38945, 10, -4 }, { 13796, 10, -4 }, { -33144, 10, -4 }, { 16232, 10, -4 }, { 42376, 10, -4 }, { 48291, 10, -4 }, { 29518, 10, -4 }, { 55155, 10, -4 }, { 61069, 10, -4 }, { 64501, 10, -4 }, { 1687, 10, -3 }, { -45549, 10, -4 }, { -33013, 10, -4 }, { -48617, 10, -4 }, { -9584, 10, -4 }, { -27317, 10, -4 }, { -42795, 10, -4 }, { -5799, 10, -4 }, { -977, 10, -4 }, { -57613, 10, -4 }, { -50928, 10, -4 }, { -30594, 10, -4 }, { -44634, 10, -4 }, { 32497, 10, -4 }, { 23196, 10, -4 }, { 32777, 10, -4 }, { -18409, 10, -4 }, { -40659, 10, -4 }, { 13927, 10, -4 }, { -21701, 10, -4 }, { -44155, 10, -4 }, { 22625, 10, -4 }, { 10258, 10, -4 }, { -34648, 10, -4 }, { 3525, 10, -3 }, { 45963, 10, -4 }, { 20236, 10, -4 }, { 37491, 10, -4 }, { 33006, 10, -4 }, { 5783, 10, -3 }, { 68323, 10, -4 }, { 74444, 10, -4 }, { 14698, 10, -4 }, { 10215, 10, -4 }, { 27452, 10, -4 } }, y { { 4805, 10, -4 }, { -12838, 10, -4 }, { -17899, 10, -4 }, { 32213, 10, -4 }, { -59915, 10, -4 }, { 1153, 10, -3 }, { 5401, 10, -4 }, { 3115, 10, -4 }, { 18882, 10, -4 }, { -7493, 10, -4 }, { 1571, 10, -3 }, { 21953, 10, -4 }, { 12687, 10, -4 }, { 27737, 10, -4 }, { 33363, 10, -4 }, { 23674, 10, -4 }, { 38818, 10, -4 }, { 3134, 10, -4 }, { 44658, 10, -4 }, { 50013, 10, -4 }, { 3154, 10, -4 }, { -6075, 10, -4 }, { 12625, 10, -4 }, { -439, 10, -3 }, { -18087, 10, -4 }, { -19145, 10, -4 }, { -30711, 10, -4 }, { -15808, 10, -4 }, { 25385, 10, -4 }, { -25211, 10, -4 }, { -26781, 10, -4 }, { -41058, 10, -4 }, { -26155, 10, -4 }, { -38911, 10, -4 }, { 27581, 10, -4 }, { -40483, 10, -4 }, { -38779, 10, -4 }, { -46547, 10, -4 }, { 39985, 10, -4 }, { 17229, 10, -4 }, { -24911, 10, -4 }, { 42039, 10, -4 }, { 19281, 10, -4 }, { 31686, 10, -4 }, { -65466, 10, -4 }, { 17256, 10, -4 }, { 37421, 10, -4 }, { 29601, 10, -4 }, { 28553, 10, -4 }, { 42958, 10, -4 }, { 34737, 10, -4 }, { -6871, 10, -4 }, { 7038, 10, -4 }, { 40963, 10, -4 }, { 52799, 10, -4 }, { 55101, 10, -4 }, { 57511, 10, -4 }, { -1763, 10, -4 }, { -1952, 10, -4 }, { 10859, 10, -4 }, { -32925, 10, -4 }, { -6039, 10, -4 }, { -22196, 10, -4 }, { -50905, 10, -4 }, { -24368, 10, -4 }, { -43648, 10, -4 }, { -46379, 10, -4 }, { -46835, 10, -4 }, { 48189, 10, -4 }, { 7302, 10, -4 }, { -29133, 10, -4 }, { -32358, 10, -4 }, { -17536, 10, -4 }, { 51698, 10, -4 }, { 11197, 10, -4 }, { 33278, 10, -4 }, { -76182, 10, -4 }, { -61334, 10, -4 }, { -64541, 10, -4 } }, z { { 12906, 10, -4 }, { 1748, 10, -4 }, { 615, 10, -4 }, { 12025, 10, -4 }, { -1766, 10, -3 }, { -1293, 10, -4 }, { -5827, 10, -4 }, { -1819, 10, -3 }, { -5287, 10, -4 }, { 10525, 10, -4 }, { -2006, 10, -4 }, { -8982, 10, -4 }, { -14077, 10, -4 }, { -19814, 10, -4 }, { 224, 10, -4 }, { -21892, 10, -4 }, { -27872, 10, -4 }, { -23872, 10, -4 }, { -761, 10, -3 }, { -18694, 10, -4 }, { 8279, 10, -4 }, { 2043, 10, -4 }, { -8382, 10, -4 }, { -24189, 10, -4 }, { 19894, 10, -4 }, { -22318, 10, -4 }, { 17388, 10, -4 }, { 31553, 10, -4 }, { 7869, 10, -4 }, { -9995, 10, -4 }, { -33076, 10, -4 }, { 26541, 10, -4 }, { 40708, 10, -4 }, { -843, 10, -3 }, { 13397, 10, -4 }, { -31511, 10, -4 }, { 38201, 10, -4 }, { -19187, 10, -4 }, { 18774, 10, -4 }, { 13223, 10, -4 }, { 12833, 10, -4 }, { 23978, 10, -4 }, { 18427, 10, -4 }, { 23804, 10, -4 }, { -4793, 10, -4 }, { -13567, 10, -4 }, { 586, 10, -3 }, { 768, 10, -3 }, { -29614, 10, -4 }, { -35196, 10, -4 }, { -33556, 10, -4 }, { -24236, 10, -4 }, { -34111, 10, -4 }, { -11994, 10, -4 }, { -776, 10, -4 }, { -14198, 10, -4 }, { -24571, 10, -4 }, { -20238, 10, -4 }, { -34877, 10, -4 }, { -5043, 10, -4 }, { 8287, 10, -4 }, { 33967, 10, -4 }, { -42731, 10, -4 }, { 24563, 10, -4 }, { 49819, 10, -4 }, { 1087, 10, -4 }, { -39924, 10, -4 }, { 45328, 10, -4 }, { 18964, 10, -4 }, { 9491, 10, -4 }, { 16837, 10, -4 }, { 11851, 10, -4 }, { 20142, 10, -4 }, { 2816, 10, -3 }, { 18374, 10, -4 }, { 27871, 10, -4 }, { -5407, 10, -4 }, { 2865, 10, -4 }, { -2116, 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 "0395F23D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1527442, 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 { 661, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10032420 55 16915077758938224815", "11763715 3 17182484630870556204", "12202916 173 18190724522934646749", "12422481 6 18122073254205496962", "131258 38 17548191797198455027", "14856354 85 17677029336037606032", "15324884 4 18411986875422444484", "15351339 4 16747620626093729391", "15775530 1 18336276686217952557", "161222 619 18269263591583588362", "22223350 30 17823982234189411139", "244849 19 18340494348471990765", "24941158 1 17915490257642562634", "376196 1 18122874617303233092", "46939830 39 10865185253892468058", "5265222 85 17029414594653022911", "563151 74 17845954999350256537", "6376802 137 17330842322858045158", "9981440 41 18199728366945132501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86685, 10, -2 }, { 1069, 10, -2 }, { 947, 10, -2 }, { 428, 10, -2 }, { 906, 10, -2 }, { 728, 10, -2 }, { -134, 10, -2 }, { -1365, 10, -2 }, { -106, 10, -1 }, { -24, 10, -2 }, { 239, 10, -2 }, { -152, 10, -2 }, { 334, 10, -2 }, { 1236, 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 { 1911753, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4593, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 34, 37, 29, 41, 18, 15, 16, 21, 31, 27, 5, 19, 38, 32, 35, 30, 3, 13, 36, 20, 11, 42, 26, 28, 43, 6, 12, 23, 25, 40, 22, 14, 7, 24, 9, 33, 17, 8, 10, 4, 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 { "57", "1 -0.57", "10 -0.24", "11 -0.49", "12 0.44", "13 0.68", "14 -0.28", "16 -0.29", "17 0.14", "18 0.37", "2 -0.57", "21 0.69", "22 0.69", "23 0.56", "24 0.51", "25 0.12", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.09", "36 -0.15", "37 -0.15", "38 0.08", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.28", "42 -0.15", "43 -0.15", "44 -0.15", "45 0.28", "49 0.15", "5 -0.36", "6 -0.36", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.36", "70 0.15", "74 0.15", "75 0.15", "76 0.15", "8 -0.79", "9 -0.7" } }, { 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 { 92, 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 { "13", "1 1 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 7 10 21 22 rings", "5 8 9 13 18 23 rings", "6 12 14 15 17 19 20 rings", "6 25 27 28 32 33 37 rings", "6 26 30 31 34 36 38 rings", "6 35 39 40 42 43 44 rings", "6 6 7 12 13 14 16 rings" } } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }