PC-Compounds ::= { { id { id cid 69608167 }, 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 }, element { cl, si, f, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29 }, aid2 { 21, 8, 9, 10, 11, 26, 15, 17, 12, 14, 41, 14, 29, 25, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 19, 20, 14, 16, 25, 21, 22, 18, 39, 40, 23, 24, 21, 42, 22, 43, 44, 26, 45, 27, 46, 47, 28, 28, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -22646, 10, -4 }, { 56718, 10, -4 }, { -68788, 10, -4 }, { -33182, 10, -4 }, { 22256, 10, -4 }, { 27209, 10, -4 }, { 48248, 10, -4 }, { 52605, 10, -4 }, { 75244, 10, -4 }, { 47935, 10, -4 }, { 51147, 10, -4 }, { 8246, 10, -4 }, { 43383, 10, -4 }, { 31192, 10, -4 }, { -19599, 10, -4 }, { 47597, 10, -4 }, { -38997, 10, -4 }, { -52779, 10, -4 }, { 551, 10, -4 }, { 2019, 10, -4 }, { -13372, 10, -4 }, { -11903, 10, -4 }, { -54411, 10, -4 }, { -6396, 10, -3 }, { 51585, 10, -4 }, { -67222, 10, -4 }, { -76772, 10, -4 }, { -78404, 10, -4 }, { 36097, 10, -4 }, { 57669, 10, -4 }, { 41831, 10, -4 }, { 55778, 10, -4 }, { 77912, 10, -4 }, { 80622, 10, -4 }, { 78652, 10, -4 }, { 37093, 10, -4 }, { 50219, 10, -4 }, { 51069, 10, -4 }, { -32988, 10, -4 }, { -39382, 10, -4 }, { 26885, 10, -4 }, { 5318, 10, -4 }, { 7897, 10, -4 }, { -16597, 10, -4 }, { -45775, 10, -4 }, { -62839, 10, -4 }, { 61395, 10, -4 }, { -85478, 10, -4 }, { -88377, 10, -4 }, { 33155, 10, -4 } }, y { { 19479, 10, -4 }, { -31034, 10, -4 }, { -3734, 10, -4 }, { 3902, 10, -4 }, { 6428, 10, -4 }, { 29072, 10, -4 }, { 35126, 10, -4 }, { -39383, 10, -4 }, { -31832, 10, -4 }, { -4001, 10, -3 }, { -13088, 10, -4 }, { 5824, 10, -4 }, { 12044, 10, -4 }, { 16185, 10, -4 }, { 4634, 10, -4 }, { -1623, 10, -4 }, { -9114, 10, -4 }, { -8165, 10, -4 }, { 12166, 10, -4 }, { -1111, 10, -4 }, { 11571, 10, -4 }, { -1708, 10, -4 }, { -6348, 10, -4 }, { -9107, 10, -4 }, { 22052, 10, -4 }, { -5471, 10, -4 }, { -8232, 10, -4 }, { -6412, 10, -4 }, { 37887, 10, -4 }, { -34376, 10, -4 }, { -39099, 10, -4 }, { -49853, 10, -4 }, { -27073, 10, -4 }, { -26711, 10, -4 }, { -42223, 10, -4 }, { -39742, 10, -4 }, { -35371, 10, -4 }, { -50484, 10, -4 }, { -16024, 10, -4 }, { -13131, 10, -4 }, { -594, 10, -4 }, { 17479, 10, -4 }, { -607, 10, -3 }, { -7067, 10, -4 }, { -5618, 10, -4 }, { -10506, 10, -4 }, { 19904, 10, -4 }, { -8962, 10, -4 }, { -573, 10, -3 }, { 4831, 10, -3 } }, z { { 13023, 10, -4 }, { 3487, 10, -4 }, { 28154, 10, -4 }, { -1043, 10, -3 }, { -7701, 10, -4 }, { -2925, 10, -4 }, { 7148, 10, -4 }, { -12801, 10, -4 }, { 6336, 10, -4 }, { 17424, 10, -4 }, { 2998, 10, -4 }, { -8317, 10, -4 }, { 2351, 10, -4 }, { -2614, 10, -4 }, { -9562, 10, -4 }, { 2696, 10, -4 }, { -10074, 10, -4 }, { -4216, 10, -4 }, { 1438, 10, -4 }, { -18696, 10, -4 }, { 815, 10, -4 }, { -19317, 10, -4 }, { 9517, 10, -4 }, { -12504, 10, -4 }, { 7148, 10, -4 }, { 14964, 10, -4 }, { -7058, 10, -4 }, { 6676, 10, -4 }, { 2042, 10, -4 }, { -21108, 10, -4 }, { -14686, 10, -4 }, { -12677, 10, -4 }, { 1582, 10, -3 }, { -1699, 10, -4 }, { 6648, 10, -4 }, { 15976, 10, -4 }, { 27065, 10, -4 }, { 17842, 10, -4 }, { -4003, 10, -4 }, { -2027, 10, -3 }, { -13411, 10, -4 }, { 9644, 10, -4 }, { -26379, 10, -4 }, { -27521, 10, -4 }, { 16072, 10, -4 }, { -23223, 10, -4 }, { 11284, 10, -4 }, { -1351, 10, -3 }, { 10918, 10, -4 }, { 1917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042622E700000001" }, { 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 { 820808, 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 { 35658, 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 { "10883706 89 18057051216030011235", "10906281 52 17630627806350921213", "10951579 204 16371828657600864183", "117089 54 18049725118826950666", "12107183 9 18055354643766438456", "12342043 65 18040990701222617324", "13533116 47 18409729573533527972", "13673619 4 18114179692704687526", "13782708 43 17967809410232358039", "13785724 45 18129669578441965646", "14347424 109 18343863333455513104", "15328684 2 17418384575536330755", "15475509 35 18187364307762756206", "15510800 12 17894912897987476178", "15721738 202 18271803480734734698", "19301679 30 18338506436392629440", "20505436 4 17844243159010566332", "21049683 271 18334013866562775444", "21130935 74 18338797931243263219", "21344244 78 17989194925031864760", "21781055 127 16271662134951180678", "21792964 463 18192173644221426393", "21814621 53 18114172022083305885", "22033318 11 17987539051413769017", "2303208 19 17749105595564649695", "23081809 10 17632013160873688693", "23522609 53 17773051941190742361", "34797466 226 16950281844874218132", "3663271 9 18129945701746941471", "3680242 22 18273500095526110429", "397830 11 17243297407784930897", "4073 2 18121497118200900560", "5104073 3 18130786724736226728", "513202 73 18409729517978891821", "6176135 31 17775845705346779566", "6697151 62 18051095191686650764", "6700243 42 15503207874193151990", "70251023 43 18261669290751632216", "86090 222 17603589608290290442", "9831232 110 17676486129225528494", "9962374 69 18341037588910246006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5888, 10, -1 }, { 2309, 10, -2 }, { 451, 10, -2 }, { 169, 10, -2 }, { 2677, 10, -2 }, { 35, 10, -2 }, { -3, 10, -1 }, { -1907, 10, -2 }, { -739, 10, -2 }, { -1387, 10, -2 }, { -106, 10, -2 }, { 214, 10, -2 }, { -71, 10, -2 }, { -29, 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 { 1220938, 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 { 3382, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 122, 133, 116, 5, 137, 79, 58, 103, 90, 144, 125, 74, 39, 16, 70, 32, 24, 131, 134, 97, 142, 99, 109, 29, 38, 22, 148, 140, 76, 118, 143, 60, 114, 42, 23, 50, 96, 69, 91, 56, 132, 40, 30, 128, 149, 113, 41, 145, 121, 135, 62, 45, 27, 53, 52, 33, 86, 44, 36, 75, 14, 139, 105, 8, 94, 51, 82, 138, 46, 153, 68, 83, 156, 119, 92, 43, 37, 72, 104, 110, 130, 124, 26, 152, 111, 80, 48, 61, 117, 4, 65, 155, 89, 129, 85, 25, 67, 106, 84, 66, 77, 158, 9, 78, 126, 101, 63, 115, 98, 6, 81, 3, 123, 150, 10, 147, 141, 151, 20, 112, 73, 59, 55, 64, 34, 11, 120, 71, 93, 108, 95, 54, 2, 107, 19, 17, 136, 154, 13, 102, 47, 31, 57, 12, 146, 87, 15, 127, 100, 49, 7, 28, 35, 157, 88, 21, 18 } } } } }, 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 { "39", "1 -0.18", "10 -0.08", "11 -0.29", "12 0.1", "13 0.07", "14 0.41", "15 0.08", "16 -0.07", "17 0.42", "18 -0.14", "19 -0.15", "2 0.54", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.19", "27 -0.15", "28 -0.15", "29 0.47", "3 -0.19", "4 -0.36", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "6 -0.62", "7 -0.62", "8 -0.08", "9 -0.08" } }, { 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 { 5, 10, 0 } }, { 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 { "7", "1 4 acceptor", "1 5 donor", "3 5 6 14 cation", "3 6 7 29 cation", "6 12 15 19 20 21 22 rings", "6 18 23 24 26 27 28 rings", "6 6 7 13 14 25 29 rings" } } }, count { heavy-atom 29, 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 3 } } }