PC-Compounds ::= { { id { id cid 51747599 }, 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 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 17, 31, 10, 11, 34, 35, 7, 9, 11, 10, 16, 42, 8, 10, 36, 12, 14, 17, 37, 38, 13, 18, 22, 15, 39, 40, 21, 41, 23, 43, 44, 20, 45, 46, 25, 19, 47, 21, 26, 24, 48, 49, 50, 51, 52, 53, 27, 28, 30, 54, 55, 29, 56, 57, 58, 59, 32, 60, 33, 61, 31, 65, 62, 63, 64, 66, 34, 67, 34, 68, 69, 70, 71 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 36, 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, 69, 70, 71 }, conformers { { x { { 45532, 10, -4 }, { 3909, 10, -4 }, { 1483, 10, -4 }, { -70988, 10, -4 }, { 12012, 10, -4 }, { 1831, 10, -4 }, { 10542, 10, -4 }, { 23486, 10, -4 }, { 25302, 10, -4 }, { 5259, 10, -4 }, { 1044, 10, -4 }, { 27009, 10, -4 }, { -11866, 10, -4 }, { 31963, 10, -4 }, { -233, 10, -2 }, { -3836, 10, -4 }, { 34015, 10, -4 }, { 39008, 10, -4 }, { 47483, 10, -4 }, { -19075, 10, -4 }, { 43961, 10, -4 }, { 18099, 10, -4 }, { -36004, 10, -4 }, { -2534, 10, -3 }, { 32861, 10, -4 }, { 6031, 10, -3 }, { -38696, 10, -4 }, { -4507, 10, -3 }, { 4441, 10, -3 }, { -4053, 10, -3 }, { 518, 10, -2 }, { -50453, 10, -4 }, { -56828, 10, -4 }, { -5952, 10, -3 }, { -79814, 10, -4 }, { 2985, 10, -4 }, { 29957, 10, -4 }, { 23843, 10, -4 }, { -10125, 10, -4 }, { -14888, 10, -4 }, { 29674, 10, -4 }, { 3116, 10, -4 }, { -25123, 10, -4 }, { -20501, 10, -4 }, { 116, 10, -4 }, { -394, 10, -4 }, { 41788, 10, -4 }, { -2269, 10, -3 }, { -22351, 10, -4 }, { 50482, 10, -4 }, { 9182, 10, -4 }, { 15065, 10, -4 }, { 23155, 10, -4 }, { -22184, 10, -4 }, { -21919, 10, -4 }, { 24733, 10, -4 }, { 58586, 10, -4 }, { 64708, 10, -4 }, { 67699, 10, -4 }, { -31698, 10, -4 }, { -43059, 10, -4 }, { -44117, 10, -4 }, { -4481, 10, -3 }, { -44292, 10, -4 }, { 47018, 10, -4 }, { 61222, 10, -4 }, { -52493, 10, -4 }, { -63419, 10, -4 }, { -75142, 10, -4 }, { -83674, 10, -4 }, { -88408, 10, -4 } }, y { { 12494, 10, -4 }, { -13768, 10, -4 }, { 26784, 10, -4 }, { 5485, 10, -4 }, { 7883, 10, -4 }, { -26652, 10, -4 }, { -4197, 10, -4 }, { -8169, 10, -4 }, { 997, 10, -3 }, { -15219, 10, -4 }, { 164, 10, -2 }, { -2962, 10, -4 }, { 12195, 10, -4 }, { -1718, 10, -3 }, { 22078, 10, -4 }, { -38413, 10, -4 }, { 18297, 10, -4 }, { -6768, 10, -4 }, { -1578, 10, -3 }, { -3799, 10, -3 }, { -20986, 10, -4 }, { 6708, 10, -4 }, { 17664, 10, -4 }, { -37325, 10, -4 }, { 31044, 10, -4 }, { -19854, 10, -4 }, { 21722, 10, -4 }, { 9514, 10, -4 }, { 33211, 10, -4 }, { -37522, 10, -4 }, { 21634, 10, -4 }, { 17632, 10, -4 }, { 5424, 10, -4 }, { 9483, 10, -4 }, { -2839, 10, -4 }, { -309, 10, -3 }, { 754, 10, -4 }, { 15924, 10, -4 }, { 11819, 10, -4 }, { 2291, 10, -4 }, { -21411, 10, -4 }, { -26833, 10, -4 }, { 23218, 10, -4 }, { 32079, 10, -4 }, { -39314, 10, -4 }, { -47085, 10, -4 }, { -2752, 10, -4 }, { -46936, 10, -4 }, { -2931, 10, -3 }, { -28009, 10, -4 }, { 1596, 10, -4 }, { 14961, 10, -4 }, { 11241, 10, -4 }, { -28188, 10, -4 }, { -4582, 10, -3 }, { 37942, 10, -4 }, { -282, 10, -2 }, { -11526, 10, -4 }, { -22949, 10, -4 }, { 28053, 10, -4 }, { 6269, 10, -4 }, { -46694, 10, -4 }, { -37034, 10, -4 }, { -28969, 10, -4 }, { 42094, 10, -4 }, { 18476, 10, -4 }, { 20819, 10, -4 }, { -91, 10, -3 }, { -12423, 10, -4 }, { 234, 10, -3 }, { -5053, 10, -4 } }, z { { 4011, 10, -4 }, { 24754, 10, -4 }, { 19898, 10, -4 }, { -16775, 10, -4 }, { 11546, 10, -4 }, { 5538, 10, -4 }, { 3519, 10, -4 }, { -3188, 10, -4 }, { 17249, 10, -4 }, { 1262, 10, -3 }, { 1325, 10, -3 }, { -15639, 10, -4 }, { 6343, 10, -4 }, { 3257, 10, -4 }, { 8751, 10, -4 }, { 11735, 10, -4 }, { 8295, 10, -4 }, { -21647, 10, -4 }, { -15205, 10, -4 }, { 12172, 10, -4 }, { -2752, 10, -4 }, { -22723, 10, -4 }, { 1949, 10, -4 }, { -1775, 10, -4 }, { 3254, 10, -4 }, { -21633, 10, -4 }, { -11123, 10, -4 }, { 8728, 10, -4 }, { -4635, 10, -4 }, { -1052, 10, -4 }, { -385, 10, -3 }, { -17414, 10, -4 }, { 2438, 10, -4 }, { -10634, 10, -4 }, { -9263, 10, -4 }, { -4274, 10, -4 }, { 20774, 10, -4 }, { 26366, 10, -4 }, { -4468, 10, -4 }, { 989, 10, -3 }, { 12995, 10, -4 }, { -4537, 10, -4 }, { 19518, 10, -4 }, { 5185, 10, -4 }, { 21912, 10, -4 }, { 6001, 10, -4 }, { -31363, 10, -4 }, { 17382, 10, -4 }, { 18028, 10, -4 }, { 2371, 10, -4 }, { -26494, 10, -4 }, { -16224, 10, -4 }, { -31324, 10, -4 }, { -6937, 10, -4 }, { -78, 10, -2 }, { 5014, 10, -4 }, { -28502, 10, -4 }, { -27225, 10, -4 }, { -14163, 10, -4 }, { -16513, 10, -4 }, { 18905, 10, -4 }, { 3726, 10, -4 }, { -11113, 10, -4 }, { 4653, 10, -4 }, { -10202, 10, -4 }, { -8083, 10, -4 }, { -276, 10, -2 }, { 8276, 10, -4 }, { -6755, 10, -4 }, { -417, 10, -4 }, { -15675, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03159B0F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 890613, 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 { 45672, 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 { "10930396 42 18193255418867608034", "11285246 1 16691927127873731807", "11578080 2 18262816184611092116", "15799311 1 16630529561629282981", "16112460 7 18201734963571342819", "17852330 162 18189632682271449294", "17909252 39 17131832032468924240", "18603816 31 15046426652228361502", "19319366 153 18337379479523054639", "20609170 92 18196385917102287228", "20775438 99 18201707471032513334", "21304303 94 18412820287549676033", "21344244 181 18272653437587998655", "22393880 68 18197208162325468925", "23559900 14 18343309154521486634", "25223398 141 17822877340978409211", "34797466 226 18259982687075160429", "3493558 16 17682401690872086852", "3552219 110 12895060809302455762", "439807 62 17846779581769325277", "484989 97 18337969946931053946", "513532 50 17603584097921069316", "6669772 16 18411695496097563656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68684, 10, -2 }, { 152, 10, -1 }, { 482, 10, -2 }, { 206, 10, -2 }, { 1972, 10, -2 }, { 356, 10, -2 }, { -39, 10, -2 }, { -339, 10, -2 }, { -979, 10, -2 }, { 4, 10, -2 }, { 121, 10, -2 }, { -81, 10, -2 }, { 5, 10, -2 }, { 226, 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 { 1446151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3872, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 93, 91, 94, 128, 103, 45, 83, 46, 58, 78, 27, 26, 119, 80, 108, 112, 114, 136, 126, 49, 98, 41, 100, 116, 127, 104, 31, 99, 121, 101, 84, 85, 90, 133, 113, 23, 111, 44, 9, 19, 57, 137, 71, 117, 75, 60, 59, 92, 130, 88, 50, 11, 110, 76, 132, 66, 73, 122, 62, 7, 124, 131, 1, 35, 135, 42, 129, 134, 36, 14, 68, 24, 29, 53, 30, 54, 39, 82, 118, 105, 96, 95, 125, 87, 4, 77, 48, 6, 65, 22, 61, 12, 70, 38, 106, 10, 138, 33, 47, 56, 123, 97, 8, 34, 20, 79, 72, 3, 74, 16, 115, 5, 67, 120, 55, 64, 21, 89, 102, 81, 109, 86, 63, 40, 43, 13, 51, 32, 69, 52, 107, 28, 25, 37, 17, 15, 18 } } } } }, 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 -0.28", "10 0.57", "11 0.57", "12 -0.14", "13 0.06", "14 -0.15", "15 0.14", "16 0.3", "17 -0.04", "18 -0.15", "19 -0.14", "2 -0.57", "21 -0.15", "22 0.14", "23 -0.14", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.36", "41 0.15", "42 0.37", "47 0.15", "5 -0.66", "50 0.15", "56 0.15", "6 -0.73", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 0.5", "8 -0.14", "9 0.48" } }, { 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 { 14, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 6 donor", "5 1 17 25 29 31 rings", "6 23 27 28 32 33 34 rings", "6 8 12 14 18 19 21 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }