PC-Compounds ::= { { id { id cid 41316081 }, 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 }, element { f, o, o, o, o, o, 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 }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 29, 12, 13, 17, 23, 16, 51, 28, 33, 28, 8, 9, 10, 35, 11, 14, 36, 12, 37, 38, 13, 39, 40, 15, 16, 41, 42, 43, 44, 21, 22, 17, 19, 18, 20, 20, 24, 23, 28, 25, 26, 45, 27, 46, 30, 31, 47, 32, 48, 29, 49, 29, 50, 52, 53, 54, 32, 55, 56, 34, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 14, 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 }, conformers { { x { { 37772, 10, -4 }, { 28851, 10, -4 }, { -33427, 10, -4 }, { -118, 10, -3 }, { 4394, 10, -4 }, { 7274, 10, -4 }, { 16412, 10, -4 }, { 10508, 10, -4 }, { 31069, 10, -4 }, { 8725, 10, -4 }, { -4359, 10, -4 }, { 36266, 10, -4 }, { 15078, 10, -4 }, { 17866, 10, -4 }, { -13026, 10, -4 }, { -9775, 10, -4 }, { -26731, 10, -4 }, { -23638, 10, -4 }, { -11431, 10, -4 }, { -32501, 10, -4 }, { 1846, 10, -3 }, { 23997, 10, -4 }, { -24085, 10, -4 }, { -29129, 10, -4 }, { -46422, 10, -4 }, { 25183, 10, -4 }, { 30721, 10, -4 }, { 66, 10, -3 }, { 31315, 10, -4 }, { -29249, 10, -4 }, { -42969, 10, -4 }, { -51574, 10, -4 }, { 16347, 10, -4 }, { 18596, 10, -4 }, { 15525, 10, -4 }, { 1305, 10, -3 }, { 36801, 10, -4 }, { 31789, 10, -4 }, { 9362, 10, -4 }, { -1665, 10, -4 }, { 4673, 10, -3 }, { 35816, 10, -4 }, { 14187, 10, -4 }, { 10059, 10, -4 }, { 13715, 10, -4 }, { 23878, 10, -4 }, { -22992, 10, -4 }, { -53239, 10, -4 }, { 25644, 10, -4 }, { 35498, 10, -4 }, { -4818, 10, -4 }, { -29369, 10, -4 }, { -39445, 10, -4 }, { -22989, 10, -4 }, { -47055, 10, -4 }, { -62309, 10, -4 }, { 15268, 10, -4 }, { 24829, 10, -4 }, { 19574, 10, -4 }, { 10055, 10, -4 }, { 27636, 10, -4 } }, y { { 43234, 10, -4 }, { -18052, 10, -4 }, { -13801, 10, -4 }, { 23215, 10, -4 }, { -34264, 10, -4 }, { -23395, 10, -4 }, { -1751, 10, -4 }, { 127, 10, -3 }, { -53, 10, -2 }, { -12522, 10, -4 }, { 3089, 10, -4 }, { -7657, 10, -4 }, { -14512, 10, -4 }, { 12596, 10, -4 }, { -6138, 10, -4 }, { 14322, 10, -4 }, { -3799, 10, -4 }, { 16562, 10, -4 }, { -18265, 10, -4 }, { 7367, 10, -4 }, { 12861, 10, -4 }, { 22681, 10, -4 }, { -22483, 10, -4 }, { 27766, 10, -4 }, { 9363, 10, -4 }, { 2321, 10, -3 }, { 33031, 10, -4 }, { -25188, 10, -4 }, { 33295, 10, -4 }, { -3413, 10, -3 }, { 29743, 10, -4 }, { 20585, 10, -4 }, { -41812, 10, -4 }, { -51121, 10, -4 }, { 6662, 10, -4 }, { -763, 10, -3 }, { 2658, 10, -4 }, { -14442, 10, -4 }, { -2163, 10, -3 }, { -9403, 10, -4 }, { -10842, 10, -4 }, { 1464, 10, -4 }, { -5537, 10, -4 }, { -22696, 10, -4 }, { 508, 10, -3 }, { 23007, 10, -4 }, { 35174, 10, -4 }, { 2311, 10, -4 }, { 23422, 10, -4 }, { 40888, 10, -4 }, { 32193, 10, -4 }, { -42957, 10, -4 }, { -32387, 10, -4 }, { -36338, 10, -4 }, { 38455, 10, -4 }, { 22207, 10, -4 }, { -47625, 10, -4 }, { -34952, 10, -4 }, { -45435, 10, -4 }, { -57854, 10, -4 }, { -57104, 10, -4 } }, z { { -25271, 10, -4 }, { 34153, 10, -4 }, { -10739, 10, -4 }, { 13593, 10, -4 }, { -5839, 10, -4 }, { -25927, 10, -4 }, { 14554, 10, -4 }, { 1081, 10, -4 }, { 13672, 10, -4 }, { 21843, 10, -4 }, { 1258, 10, -4 }, { 27751, 10, -4 }, { 35501, 10, -4 }, { -6033, 10, -4 }, { -4846, 10, -4 }, { 7699, 10, -4 }, { -4288, 10, -4 }, { 8194, 10, -4 }, { -1206, 10, -3 }, { 2094, 10, -4 }, { -19967, 10, -4 }, { 1402, 10, -4 }, { -15396, 10, -4 }, { 14614, 10, -4 }, { 2431, 10, -4 }, { -26466, 10, -4 }, { -5097, 10, -4 }, { -15479, 10, -4 }, { -1903, 10, -3 }, { -22749, 10, -4 }, { 14946, 10, -4 }, { 8883, 10, -4 }, { -8103, 10, -4 }, { 3621, 10, -4 }, { 20401, 10, -4 }, { -4686, 10, -4 }, { 8926, 10, -4 }, { 7667, 10, -4 }, { 15851, 10, -4 }, { 23121, 10, -4 }, { 27347, 10, -4 }, { 33821, 10, -4 }, { 41739, 10, -4 }, { 40759, 10, -4 }, { -25881, 10, -4 }, { 12244, 10, -4 }, { 19663, 10, -4 }, { -2247, 10, -4 }, { -37314, 10, -4 }, { 681, 10, -4 }, { 13068, 10, -4 }, { -16282, 10, -4 }, { -26329, 10, -4 }, { -31452, 10, -4 }, { 19995, 10, -4 }, { 9205, 10, -4 }, { -17325, 10, -4 }, { -9096, 10, -4 }, { 12927, 10, -4 }, { 4891, 10, -4 }, { 2182, 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 "02766EF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962276, 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 { 55945, 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 { "11049842 53 18130794421048238454", "11421498 54 17901663001406736147", "11578080 2 15768662068901600609", "11640471 11 18261958564750759405", "12422481 6 17622977146277826970", "12655364 131 17536000571769507672", "12788726 201 17982165927009203255", "13140716 1 17842251939067693907", "133893 2 17677873768876326744", "13583140 156 17531519863926933737", "13726171 33 18127713714639102969", "13965767 371 18409165472281763709", "14400156 260 18056473079774182447", "14955137 171 18263371291606032280", "15463212 79 18268726071852270445", "15842332 3 18336253652276864289", "1813 80 17827078402950940530", "19319366 153 17394144952348606282", "20642791 178 17695937456847410757", "20642791 239 17623053081019603670", "20691752 17 17903622004325413891", "21756936 100 17754197571416014332", "23366157 5 18265913362526302055", "23419403 2 15791724166163945521", "23559900 14 17845101662168040077", "27425 322 17899160439854128221", "3380486 145 17682926961314530114", "394222 165 18262816093842331249", "469060 322 17391866519510829642", "5265222 85 17773856754133219994", "59755656 520 17171254107324363228", "6086070 43 17391643173292110173" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6581, 10, -1 }, { 729, 10, -2 }, { 59, 10, -1 }, { 318, 10, -2 }, { 76, 10, -1 }, { 246, 10, -2 }, { 125, 10, -2 }, { -451, 10, -2 }, { 224, 10, -2 }, { -429, 10, -2 }, { -382, 10, -2 }, { -337, 10, -2 }, { 27, 10, -2 }, { -522, 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 { 1453387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.5", "11 -0.14", "12 0.28", "13 0.28", "14 -0.14", "16 0.08", "17 0.14", "19 -0.09", "2 -0.56", "21 -0.15", "22 -0.15", "23 -0.04", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.81", "29 0.19", "3 -0.28", "30 0.18", "31 -0.15", "32 -0.15", "33 0.28", "35 0.45", "4 -0.53", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.45", "55 0.15", "56 0.15", "6 -0.57", "7 -0.96", "8 0.79", "9 0.5" } }, { 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 { 72, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 15 17 19 23 rings", "6 11 15 16 17 18 20 rings", "6 14 21 22 26 27 29 rings", "6 18 20 24 25 31 32 rings", "6 2 7 9 10 12 13 rings" } } }, count { heavy-atom 34, 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 } } }