PC-Compounds ::= { { id { id cid 25162188 }, 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 }, element { cl, s, 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, 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, 2, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 33, 4, 5, 9, 25, 17, 30, 35, 13, 14, 15, 10, 17, 47, 29, 57, 11, 12, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 16, 45, 46, 19, 20, 18, 21, 24, 22, 48, 23, 49, 25, 50, 26, 51, 26, 52, 27, 53, 28, 54, 28, 55, 56, 30, 31, 32, 33, 58, 34, 59, 34, 60, 61, 62, 63 }, order { single, double, double, 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, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 5022, 10, -4 }, { -30441, 10, -4 }, { -12115, 10, -4 }, { -399, 10, -2 }, { -16419, 10, -4 }, { -5088, 10, -3 }, { 34212, 10, -4 }, { 2472, 10, -4 }, { -36339, 10, -4 }, { 14598, 10, -4 }, { 17605, 10, -4 }, { 26489, 10, -4 }, { 22516, 10, -4 }, { 311, 10, -2 }, { 39095, 10, -4 }, { 53618, 10, -4 }, { -10025, 10, -4 }, { -2152, 10, -3 }, { 57172, 10, -4 }, { 63518, 10, -4 }, { -20681, 10, -4 }, { 70625, 10, -4 }, { 7697, 10, -3 }, { -33163, 10, -4 }, { -31486, 10, -4 }, { 80525, 10, -4 }, { -43967, 10, -4 }, { -43128, 10, -4 }, { -30457, 10, -4 }, { -379, 10, -2 }, { -17183, 10, -4 }, { -32069, 10, -4 }, { -11352, 10, -4 }, { -18795, 10, -4 }, { -57715, 10, -4 }, { 13028, 10, -4 }, { 25339, 10, -4 }, { 872, 10, -3 }, { 23934, 10, -4 }, { 34841, 10, -4 }, { 25119, 10, -4 }, { 14378, 10, -4 }, { 23491, 10, -4 }, { 39975, 10, -4 }, { 38246, 10, -4 }, { 33003, 10, -4 }, { 3434, 10, -4 }, { 49588, 10, -4 }, { 60889, 10, -4 }, { -11828, 10, -4 }, { 73392, 10, -4 }, { 84679, 10, -4 }, { -33993, 10, -4 }, { 91, 10, -1 }, { -53038, 10, -4 }, { -51698, 10, -4 }, { -46522, 10, -4 }, { -11385, 10, -4 }, { -37213, 10, -4 }, { -14365, 10, -4 }, { -6789, 10, -3 }, { -53165, 10, -4 }, { -58625, 10, -4 } }, y { { -31278, 10, -4 }, { -6635, 10, -4 }, { 32338, 10, -4 }, { -4914, 10, -4 }, { -9093, 10, -4 }, { -13833, 10, -4 }, { 3728, 10, -4 }, { 22216, 10, -4 }, { -19181, 10, -4 }, { 24967, 10, -4 }, { 13811, 10, -4 }, { 26883, 10, -4 }, { 1032, 10, -4 }, { 13667, 10, -4 }, { -8649, 10, -4 }, { -7657, 10, -4 }, { 26204, 10, -4 }, { 22381, 10, -4 }, { -3095, 10, -4 }, { -11303, 10, -4 }, { 11096, 10, -4 }, { -2177, 10, -4 }, { -10386, 10, -4 }, { 30062, 10, -4 }, { 7492, 10, -4 }, { -5823, 10, -4 }, { 26459, 10, -4 }, { 15174, 10, -4 }, { -20597, 10, -4 }, { -17892, 10, -4 }, { -24735, 10, -4 }, { -19327, 10, -4 }, { -26171, 10, -4 }, { -23467, 10, -4 }, { -11295, 10, -4 }, { 34302, 10, -4 }, { 17276, 10, -4 }, { 11517, 10, -4 }, { 33976, 10, -4 }, { 31275, 10, -4 }, { -6205, 10, -4 }, { -3278, 10, -4 }, { 9901, 10, -4 }, { 16068, 10, -4 }, { -16988, 10, -4 }, { -11694, 10, -4 }, { 17339, 10, -4 }, { -381, 10, -4 }, { -14853, 10, -4 }, { 4817, 10, -4 }, { 1337, 10, -4 }, { -13221, 10, -4 }, { 38906, 10, -4 }, { -5117, 10, -4 }, { 32432, 10, -4 }, { 12514, 10, -4 }, { -20627, 10, -4 }, { -27028, 10, -4 }, { -17403, 10, -4 }, { -24536, 10, -4 }, { -8176, 10, -4 }, { -2996, 10, -4 }, { -20362, 10, -4 } }, z { { 12564, 10, -4 }, { -25775, 10, -4 }, { 19667, 10, -4 }, { -36739, 10, -4 }, { -28923, 10, -4 }, { 8108, 10, -4 }, { 682, 10, -3 }, { 475, 10, -3 }, { -15544, 10, -4 }, { 12127, 10, -4 }, { 22165, 10, -4 }, { 2685, 10, -4 }, { 1529, 10, -3 }, { -3541, 10, -4 }, { 742, 10, -4 }, { -3107, 10, -4 }, { 9233, 10, -4 }, { 635, 10, -4 }, { -158, 10, -2 }, { 6018, 10, -4 }, { -7521, 10, -4 }, { -19367, 10, -4 }, { 245, 10, -3 }, { 737, 10, -4 }, { -15573, 10, -4 }, { -10243, 10, -4 }, { -7315, 10, -4 }, { -1547, 10, -3 }, { -2496, 10, -4 }, { 8987, 10, -4 }, { -139, 10, -3 }, { 21577, 10, -4 }, { 112, 10, -2 }, { 22683, 10, -4 }, { 20364, 10, -4 }, { 17669, 10, -4 }, { 29146, 10, -4 }, { 2817, 10, -3 }, { -5282, 10, -4 }, { 8298, 10, -4 }, { 23107, 10, -4 }, { 9338, 10, -4 }, { -10494, 10, -4 }, { -9463, 10, -4 }, { 7853, 10, -4 }, { -7882, 10, -4 }, { -4084, 10, -4 }, { -23093, 10, -4 }, { 15948, 10, -4 }, { -75, 10, -2 }, { -29264, 10, -4 }, { 9556, 10, -4 }, { 6999, 10, -4 }, { -13024, 10, -4 }, { -7224, 10, -4 }, { -21594, 10, -4 }, { -15741, 10, -4 }, { -10295, 10, -4 }, { 30927, 10, -4 }, { 32553, 10, -4 }, { 17783, 10, -4 }, { 25879, 10, -4 }, { 26441, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017FF1CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854827, 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 { 55841, 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 { "10369192 42 13190634797834761760", "10577160 103 18270677688919447120", "11578080 2 17172623798734243221", "12156800 1 17321604466979482809", "13008946 113 17326896176006408397", "14040222 220 18336557126482644270", "14114206 34 18264469733481542084", "14114211 68 17678714801378796663", "14279260 333 18339078178070499214", "14395042 70 14901178911415045249", "14931854 50 18267005194293656293", "15160629 131 17916566684280143639", "15183329 4 17095242528123829050", "15406563 228 17822583785002259972", "18603816 31 16917075438691388142", "19315092 285 15337119117891875061", "20764821 26 18410001135472590347", "21133410 32 17459486613852901968", "23428019 142 18333168358457015146", "23536364 44 18409169909325027474", "25019877 29 13913188733378220257", "3383291 50 18060129930144768359", "354706 35 17111247246214178317", "395649 100 18410577263530439558", "4058900 60 17755861918540543305", "469060 322 16443358559087888955", "484985 159 18410862066305055571", "508706 21 18339629122745854834", "70634741 139 18262529190786255844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68758, 10, -2 }, { 1631, 10, -2 }, { 396, 10, -2 }, { 27, 10, -1 }, { 3521, 10, -2 }, { 68, 10, -2 }, { -152, 10, -2 }, { -464, 10, -2 }, { -602, 10, -2 }, { -44, 10, -1 }, { 205, 10, -2 }, { -263, 10, -2 }, { -3, 10, -1 }, { 141, 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 { 144941, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 80, 89, 135, 113, 58, 81, 40, 76, 22, 41, 52, 116, 117, 44, 46, 77, 133, 36, 130, 73, 123, 86, 61, 127, 100, 132, 66, 120, 105, 83, 60, 124, 20, 13, 47, 27, 97, 54, 71, 88, 126, 37, 122, 79, 99, 96, 31, 23, 98, 38, 45, 85, 118, 102, 30, 82, 90, 70, 112, 32, 33, 55, 94, 108, 17, 74, 121, 103, 53, 8, 48, 106, 125, 101, 65, 34, 51, 95, 84, 110, 91, 78, 64, 134, 50, 21, 69, 57, 63, 10, 7, 59, 67, 49, 56, 62, 111, 42, 28, 115, 128, 6, 29, 68, 119, 26, 24, 104, 114, 12, 129, 131, 107, 11, 35, 4, 16, 72, 87, 39, 75, 19, 25, 3, 109, 14, 15, 18, 5, 93, 2, 92, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.18", "10 0.3", "13 0.27", "14 0.27", "15 0.41", "16 -0.14", "17 0.54", "18 0.09", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.18", "34 -0.15", "35 0.28", "4 -0.65", "47 0.37", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.42", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "7 -0.81", "8 -0.73", "9 -0.76" } }, { 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 { 102, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 donor", "6 16 19 20 22 23 26 rings", "6 18 21 24 25 27 28 rings", "6 29 30 31 32 33 34 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }