PC-Compounds ::= { { id { id cid 9822159 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 17, 18, 22, 64, 26, 65, 27, 66, 28, 67, 21, 24, 25, 11, 12, 13, 17, 11, 14, 15, 29, 12, 14, 16, 30, 13, 15, 16, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 19, 46, 47, 20, 48, 49, 23, 50, 51, 22, 28, 52, 26, 53, 24, 54, 55, 56, 57, 27, 58, 59, 27, 60, 61, 62, 63 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 6, top 22, bottom 28, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 26, bottom 21, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 22, bottom 27, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 25, bottom 26, below 61, 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 }, conformers { { x { { 16834, 10, -4 }, { -40549, 10, -4 }, { -28966, 10, -4 }, { -34366, 10, -4 }, { -209, 10, -2 }, { -31969, 10, -4 }, { 33753, 10, -4 }, { 51959, 10, -4 }, { 27772, 10, -4 }, { 38665, 10, -4 }, { 4769, 10, -3 }, { 23569, 10, -4 }, { 3443, 10, -3 }, { 4166, 10, -3 }, { 52499, 10, -4 }, { 28432, 10, -4 }, { 29538, 10, -4 }, { 1219, 10, -3 }, { -1519, 10, -4 }, { -11989, 10, -4 }, { -38019, 10, -4 }, { -33288, 10, -4 }, { -25582, 10, -4 }, { -36096, 10, -4 }, { -353, 10, -2 }, { -35698, 10, -4 }, { -30167, 10, -4 }, { -34584, 10, -4 }, { 61835, 10, -4 }, { 20482, 10, -4 }, { 39109, 10, -4 }, { 55127, 10, -4 }, { 47516, 10, -4 }, { 22847, 10, -4 }, { 13523, 10, -4 }, { 24697, 10, -4 }, { 41565, 10, -4 }, { 41289, 10, -4 }, { 44692, 10, -4 }, { 5993, 10, -3 }, { 55725, 10, -4 }, { 18538, 10, -4 }, { 31228, 10, -4 }, { 28998, 10, -4 }, { 36805, 10, -4 }, { 19244, 10, -4 }, { 11584, 10, -4 }, { -71, 10, -3 }, { -4756, 10, -4 }, { -12935, 10, -4 }, { -8509, 10, -4 }, { -48981, 10, -4 }, { -22678, 10, -4 }, { -28902, 10, -4 }, { -24643, 10, -4 }, { -37152, 10, -4 }, { -45895, 10, -4 }, { -30851, 10, -4 }, { -46148, 10, -4 }, { -46335, 10, -4 }, { -19195, 10, -4 }, { -36408, 10, -4 }, { -40525, 10, -4 }, { -5001, 10, -3 }, { -19488, 10, -4 }, { -30494, 10, -4 }, { -18874, 10, -4 } }, y { { -22495, 10, -4 }, { 23117, 10, -4 }, { 34833, 10, -4 }, { 18788, 10, -4 }, { -8427, 10, -4 }, { -6742, 10, -4 }, { -6242, 10, -4 }, { 10713, 10, -4 }, { 17748, 10, -4 }, { 12365, 10, -4 }, { -3995, 10, -4 }, { 3021, 10, -4 }, { -2348, 10, -4 }, { 19707, 10, -4 }, { 14348, 10, -4 }, { 21349, 10, -4 }, { -20884, 10, -4 }, { -35918, 10, -4 }, { -37167, 10, -4 }, { -28261, 10, -4 }, { 99, 10, -3 }, { 15718, 10, -4 }, { -29429, 10, -4 }, { -20811, 10, -4 }, { -781, 10, -4 }, { 22241, 10, -4 }, { 13535, 10, -4 }, { -4974, 10, -4 }, { 12167, 10, -4 }, { 24194, 10, -4 }, { 14992, 10, -4 }, { -10488, 10, -4 }, { -6727, 10, -4 }, { 449, 10, -4 }, { 1732, 10, -4 }, { -3782, 10, -4 }, { -8805, 10, -4 }, { 1732, 10, -3 }, { 30217, 10, -4 }, { 8105, 10, -4 }, { 24763, 10, -4 }, { 20144, 10, -4 }, { 31889, 10, -4 }, { -23644, 10, -4 }, { -2747, 10, -3 }, { -42586, 10, -4 }, { -38859, 10, -4 }, { -34265, 10, -4 }, { -47633, 10, -4 }, { -31177, 10, -4 }, { -17874, 10, -4 }, { 899, 10, -4 }, { 16458, 10, -4 }, { -39884, 10, -4 }, { -26842, 10, -4 }, { -24948, 10, -4 }, { -22155, 10, -4 }, { -6494, 10, -4 }, { -966, 10, -4 }, { 24379, 10, -4 }, { 13715, 10, -4 }, { 2114, 10, -4 }, { -13901, 10, -4 }, { 2253, 10, -3 }, { 33264, 10, -4 }, { 13206, 10, -4 }, { -12288, 10, -4 } }, z { { 2612, 10, -4 }, { -19143, 10, -4 }, { 4822, 10, -4 }, { 2812, 10, -3 }, { -2344, 10, -3 }, { 1397, 10, -4 }, { -1897, 10, -4 }, { -6745, 10, -4 }, { -7477, 10, -4 }, { 146, 10, -2 }, { -8226, 10, -4 }, { -8957, 10, -4 }, { 13061, 10, -4 }, { -13781, 10, -4 }, { 8186, 10, -4 }, { 7458, 10, -4 }, { -3389, 10, -4 }, { 1639, 10, -4 }, { 8177, 10, -4 }, { 1421, 10, -4 }, { -9694, 10, -4 }, { -9293, 10, -4 }, { 8358, 10, -4 }, { 1389, 10, -4 }, { 14416, 10, -4 }, { 4325, 10, -4 }, { 15535, 10, -4 }, { -23473, 10, -4 }, { -11263, 10, -4 }, { -12516, 10, -4 }, { 25229, 10, -4 }, { -3428, 10, -4 }, { -18855, 10, -4 }, { -19604, 10, -4 }, { -4729, 10, -4 }, { 17923, 10, -4 }, { 18341, 10, -4 }, { -24481, 10, -4 }, { -12968, 10, -4 }, { 13297, 10, -4 }, { 9389, 10, -4 }, { 12042, 10, -4 }, { 8648, 10, -4 }, { -13993, 10, -4 }, { 1527, 10, -4 }, { 673, 10, -3 }, { -8906, 10, -4 }, { 18724, 10, -4 }, { 785, 10, -3 }, { -9108, 10, -4 }, { 1646, 10, -4 }, { -8812, 10, -4 }, { -11984, 10, -4 }, { 8052, 10, -4 }, { 18959, 10, -4 }, { -8672, 10, -4 }, { 6151, 10, -4 }, { 22645, 10, -4 }, { 16201, 10, -4 }, { 5892, 10, -4 }, { 15465, 10, -4 }, { -31612, 10, -4 }, { -25653, 10, -4 }, { -16974, 10, -4 }, { 3315, 10, -4 }, { 35077, 10, -4 }, { -3213, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0095DFCF00000001" }, { 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 { 618681, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 88647, 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 { "10670039 82 18264502848095722870", "11059048 146 18339936934578016964", "11370993 70 18336258002825572971", "12422481 6 18042104511218794074", "12539773 59 17917142776764294205", "12978246 48 18334016137302619160", "13122387 1 18410577309524885625", "13224815 77 18413388739314102632", "14279260 333 18129673976731407606", "14347329 18 18263657315348669878", "14468879 13 17822289025348635281", "14848178 96 18410291372261945962", "15119646 57 16988580003870053331", "16992787 43 18410567415154696783", "20764821 26 18335984168811836440", "21095088 737 18341039787991270143", "21458453 9 17973764387431966115", "21860390 5 17911235014309497814", "21864079 5 18338516339748489307", "22749437 52 18410005541982591003", "469060 322 18189067550126747955", "50150288 127 16623823730058124969", "5048184 11 18410863122376360753", "5081480 168 17054452655765327863", "508706 21 18334294283748442278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5419, 10, -1 }, { 1184, 10, -2 }, { 431, 10, -2 }, { 194, 10, -2 }, { 547, 10, -2 }, { 251, 10, -2 }, { 11, 10, -2 }, { -63, 10, -1 }, { 69, 10, -2 }, { -241, 10, -2 }, { -88, 10, -2 }, { -183, 10, -2 }, { -93, 10, -2 }, { -17, 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 { 1125725, 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 { 3023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 3, 34, 6, 4, 15, 40, 29, 31, 39, 12, 37, 11, 35, 24, 26, 10, 9, 16, 5, 32, 21, 7, 17, 30, 33, 13, 14, 27, 38, 2, 25, 8, 41, 19, 22, 18, 28, 23, 36 } } } } }, 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 { "19", "1 -0.56", "17 0.28", "18 0.28", "2 -0.68", "21 0.27", "22 0.28", "24 0.27", "25 0.27", "26 0.28", "27 0.28", "28 0.28", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.81", "64 0.4", "65 0.4", "66 0.4", "67 0.4" } }, { 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 { 114, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "6 6 21 22 25 26 27 rings", "6 7 8 10 11 13 15 rings", "6 7 8 9 11 12 14 rings", "6 7 9 10 12 13 16 rings", "6 8 9 10 14 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }