PC-Compounds ::= { { id { id cid 54778719 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 8, 19, 25, 5, 6, 8, 5, 9, 29, 7, 26, 11, 27, 28, 12, 13, 10, 10, 18, 20, 19, 30, 31, 16, 32, 17, 33, 15, 16, 17, 22, 23, 34, 35, 36, 21, 37, 38, 39, 24, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 7, below 26, 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 }, conformers { { x { { 22976, 10, -4 }, { 4933, 10, -3 }, { 13246, 10, -4 }, { 3295, 10, -4 }, { 3895, 10, -4 }, { 18169, 10, -4 }, { -10109, 10, -4 }, { 16449, 10, -4 }, { 5651, 10, -4 }, { 11794, 10, -4 }, { 31607, 10, -4 }, { -17679, 10, -4 }, { -15403, 10, -4 }, { -3583, 10, -3 }, { -49591, 10, -4 }, { -30538, 10, -4 }, { -28263, 10, -4 }, { 2006, 10, -4 }, { 36905, 10, -4 }, { 14035, 10, -4 }, { 4218, 10, -4 }, { -50935, 10, -4 }, { -60359, 10, -4 }, { 10194, 10, -4 }, { 54936, 10, -4 }, { 8113, 10, -4 }, { 19228, 10, -4 }, { 10718, 10, -4 }, { -1184, 10, -4 }, { 39006, 10, -4 }, { 30796, 10, -4 }, { -13817, 10, -4 }, { -9627, 10, -4 }, { -51887, 10, -4 }, { -36252, 10, -4 }, { -32234, 10, -4 }, { -2705, 10, -4 }, { 29782, 10, -4 }, { 38333, 10, -4 }, { 18805, 10, -4 }, { 1271, 10, -4 }, { -43479, 10, -4 }, { -60856, 10, -4 }, { -49573, 10, -4 }, { -70374, 10, -4 }, { -59682, 10, -4 }, { -59378, 10, -4 }, { 11931, 10, -4 }, { 64412, 10, -4 }, { 56903, 10, -4 }, { 4825, 10, -3 } }, y { { -9748, 10, -4 }, { 33203, 10, -4 }, { 832, 10, -4 }, { -13067, 10, -4 }, { 156, 10, -4 }, { 1405, 10, -3 }, { 4984, 10, -4 }, { -10231, 10, -4 }, { -24312, 10, -4 }, { -23412, 10, -4 }, { 1729, 10, -3 }, { -1719, 10, -4 }, { 16118, 10, -4 }, { 13849, 10, -4 }, { 1857, 10, -3 }, { 2714, 10, -4 }, { 20551, 10, -4 }, { -36988, 10, -4 }, { 31004, 10, -4 }, { -34899, 10, -4 }, { -48447, 10, -4 }, { 23078, 10, -4 }, { 804, 10, -3 }, { -47391, 10, -4 }, { 45774, 10, -4 }, { 6729, 10, -4 }, { 14425, 10, -4 }, { 21614, 10, -4 }, { -14165, 10, -4 }, { 9633, 10, -4 }, { 16787, 10, -4 }, { -10362, 10, -4 }, { 21445, 10, -4 }, { 27363, 10, -4 }, { -2648, 10, -4 }, { 2924, 10, -3 }, { -3802, 10, -3 }, { 38796, 10, -4 }, { 31433, 10, -4 }, { -34324, 10, -4 }, { -58177, 10, -4 }, { 30736, 10, -4 }, { 27355, 10, -4 }, { 14751, 10, -4 }, { 1217, 10, -3 }, { 4876, 10, -4 }, { -885, 10, -4 }, { -56298, 10, -4 }, { 46938, 10, -4 }, { 46208, 10, -4 }, { 53921, 10, -4 } }, z { { 19574, 10, -4 }, { -3926, 10, -4 }, { 1263, 10, -4 }, { -16019, 10, -4 }, { -10086, 10, -4 }, { 4997, 10, -4 }, { -6717, 10, -4 }, { 9175, 10, -4 }, { -8332, 10, -4 }, { 4209, 10, -4 }, { -1394, 10, -4 }, { 2894, 10, -4 }, { -13242, 10, -4 }, { -544, 10, -4 }, { 2731, 10, -4 }, { 5981, 10, -4 }, { -10157, 10, -4 }, { -13097, 10, -4 }, { 2621, 10, -4 }, { 11921, 10, -4 }, { -544, 10, -3 }, { 17401, 10, -4 }, { -506, 10, -4 }, { 7082, 10, -4 }, { -388, 10, -4 }, { -17796, 10, -4 }, { 15905, 10, -4 }, { 2303, 10, -4 }, { -25045, 10, -4 }, { 1277, 10, -4 }, { -12328, 10, -4 }, { 8192, 10, -4 }, { -20749, 10, -4 }, { -3444, 10, -4 }, { 13507, 10, -4 }, { -15337, 10, -4 }, { -2285, 10, -3 }, { -332, 10, -4 }, { 13481, 10, -4 }, { 21668, 10, -4 }, { -9258, 10, -4 }, { 19815, 10, -4 }, { 19207, 10, -4 }, { 24385, 10, -4 }, { 1117, 10, -4 }, { -10974, 10, -4 }, { 5767, 10, -4 }, { 13047, 10, -4 }, { -5716, 10, -4 }, { 10368, 10, -4 }, { -3333, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343DB5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 74268, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40622, 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 { "10498660 4 10661235803122994107", "12160290 23 17621846075277104580", "12293681 4 16752394692554433741", "12390115 104 18267878356987881700", "12633257 1 18189043218793994971", "12788726 201 17835786870214217194", "13140716 1 18409730664049045758", "13533116 47 18193003621771799777", "13757389 114 18046927140426756636", "13955234 65 18265626385501319323", "14363568 33 18192992626133152468", "14400156 350 18263348205967678676", "14713325 29 17835522996545839476", "14790565 3 18410855481941115140", "14866123 147 17977098286743711634", "14955137 171 18192142708177459738", "15142526 21 18271241750209374329", "15219462 58 15577206114959180008", "15230672 131 18335144237636133076", "15664445 248 17983590598058406102", "15842332 3 17773293683482494021", "15927050 60 18338799043766322126", "16114785 44 17828489407588326488", "18785283 64 18337948966009998858", "21120745 212 17255413041847952476", "21304303 172 17475802420846963647", "21756936 100 18195804300725300120", "23558518 356 17975974581681299524", "23559900 14 18121779422755119949", "23845131 108 18335978778775443217", "23929065 36 17550650554506816048", "24941158 1 17977700569701850993", "31174 14 18120372060519137279", "3178227 256 18337677404192230640", "3380486 145 17402008268620840182", "3610482 184 17534632805206285396", "3729539 64 18195269749517198854", "394222 165 18202006478001993651", "4058900 60 18341626914015245409", "5969126 39 9078575676331916160", "59755656 520 18267017435283369732", "621550 34 18261673688655757837", "6442390 28 18337678623425093069", "6669772 16 18413113870745796806", "6786 2 18340496654811068242", "77188 2 17761775057455826374", "81228 2 17617928571160814130", "9841814 1 17980771432843275295", "9999458 23 18338801117755121358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49279, 10, -2 }, { 942, 10, -2 }, { 678, 10, -2 }, { 138, 10, -2 }, { 977, 10, -2 }, { 404, 10, -2 }, { 13, 10, -2 }, { -1553, 10, -2 }, { 228, 10, -2 }, { -1123, 10, -2 }, { -11, 10, -2 }, { 3, 10, -1 }, { 43, 10, -2 }, { -94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1042522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2755, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 25, 50, 58, 49, 59, 32, 57, 38, 36, 41, 2, 6, 13, 16, 47, 34, 31, 53, 51, 56, 40, 39, 61, 62, 28, 55, 23, 60, 22, 24, 26, 29, 30, 52, 44, 42, 12, 35, 9, 20, 54, 27, 48, 4, 21, 14, 19, 15, 7, 46, 37, 8, 18, 45, 43, 10, 17, 33, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.57", "10 0.09", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.56", "20 -0.15", "21 -0.15", "24 -0.15", "25 0.28", "29 0.4", "3 -0.66", "32 0.15", "33 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.87", "40 0.15", "41 0.15", "48 0.15", "5 0.81", "6 0.3", "7 -0.14", "8 0.54", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 15 22 23 hydrophobe", "6 3 4 5 8 9 10 rings", "6 7 12 13 14 16 17 rings", "6 9 10 18 20 21 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }