PC-Compounds ::= { { id { id cid 49792708 }, 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 }, element { cl, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22 }, aid2 { 19, 17, 20, 7, 31, 8, 10, 24, 8, 12, 8, 9, 23, 13, 14, 11, 12, 15, 16, 25, 17, 26, 18, 27, 20, 28, 21, 29, 19, 19, 30, 22, 22, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, 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 }, conformers { { x { { -65952, 10, -4 }, { -53871, 10, -4 }, { 64254, 10, -4 }, { -15369, 10, -4 }, { 10552, 10, -4 }, { -2024, 10, -4 }, { -1364, 10, -3 }, { -1998, 10, -4 }, { -26904, 10, -4 }, { 19071, 10, -4 }, { 33251, 10, -4 }, { 11079, 10, -4 }, { -34554, 10, -4 }, { -3133, 10, -3 }, { 42072, 10, -4 }, { 38143, 10, -4 }, { -46632, 10, -4 }, { -43407, 10, -4 }, { -51057, 10, -4 }, { 55783, 10, -4 }, { 51856, 10, -4 }, { 60675, 10, -4 }, { -12017, 10, -4 }, { 1301, 10, -3 }, { 13995, 10, -4 }, { -31237, 10, -4 }, { -25452, 10, -4 }, { 38525, 10, -4 }, { 31522, 10, -4 }, { -46727, 10, -4 }, { -7213, 10, -4 }, { 55668, 10, -4 }, { 71351, 10, -4 } }, y { { -3944, 10, -4 }, { -17973, 10, -4 }, { -18274, 10, -4 }, { 8211, 10, -4 }, { 7709, 10, -4 }, { -9744, 10, -4 }, { 9662, 10, -4 }, { 229, 10, -3 }, { 6201, 10, -4 }, { -1455, 10, -4 }, { 757, 10, -4 }, { -12137, 10, -4 }, { -4502, 10, -4 }, { 13754, 10, -4 }, { -10041, 10, -4 }, { 13691, 10, -4 }, { -7654, 10, -4 }, { 10602, 10, -4 }, { -103, 10, -4 }, { -7905, 10, -4 }, { 15826, 10, -4 }, { 5028, 10, -4 }, { 20422, 10, -4 }, { 16798, 10, -4 }, { -21458, 10, -4 }, { -10561, 10, -4 }, { 22102, 10, -4 }, { -20211, 10, -4 }, { 22299, 10, -4 }, { 16572, 10, -4 }, { 11405, 10, -4 }, { 25892, 10, -4 }, { 6686, 10, -4 } }, z { { 16426, 10, -4 }, { -673, 10, -3 }, { 1956, 10, -4 }, { -24869, 10, -4 }, { -5559, 10, -4 }, { -42, 10, -4 }, { -10584, 10, -4 }, { -5332, 10, -4 }, { -3758, 10, -4 }, { -64, 10, -4 }, { 1383, 10, -4 }, { 3263, 10, -4 }, { -8392, 10, -4 }, { 7102, 10, -4 }, { 955, 10, -4 }, { 3217, 10, -4 }, { -2166, 10, -4 }, { 13329, 10, -4 }, { 8694, 10, -4 }, { 2359, 10, -4 }, { 462, 10, -3 }, { 4192, 10, -4 }, { -9078, 10, -4 }, { -9258, 10, -4 }, { 7897, 10, -4 }, { -16779, 10, -4 }, { 10823, 10, -4 }, { -515, 10, -4 }, { 3708, 10, -4 }, { 21785, 10, -4 }, { -29098, 10, -4 }, { 6074, 10, -4 }, { 5292, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C6C400000001" }, { 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 { 432075, 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 { 35522, 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 { "10 15 18131359613528417785", "10366900 7 16298385747404846328", "105312 117 14549017663410174093", "106641 1 18114749338063795193", "10803635 8 13406791142945284169", "11315181 36 18343863342604460897", "11963148 33 16732983154047873835", "12107183 9 17552366470691511418", "12166972 35 18408608071879606976", "12236239 1 18059856172839205168", "12403259 415 18186793665522745668", "12516196 113 13551188901008769782", "12596602 18 18272369784529456817", "12616971 3 17346588686861767180", "12916748 109 17632304453739488216", "13073987 5 18272646836359882256", "13533116 47 18343865494673428210", "13668630 136 16660370289874156659", "13782708 43 17532086104036515226", "1420 363 17676489449366577850", "14251764 18 18409444800649590714", "14341114 176 18412830187322744576", "14341114 328 18060427919312942857", "14848160 23 15936406762406238217", "14849402 71 18200313367809434144", "15716309 27 18408606959086853859", "15880784 105 18409449202110205153", "17349148 13 14996289093367456388", "17844677 252 18335984186255846108", "18222031 100 16081088177948989740", "18927931 339 16660648436409318443", "200 152 11746937581390022428", "20281389 69 17060618884551063600", "20645477 56 15339115736571285157", "21033648 29 18041540499949982220", "21150785 3 13334745643171498514", "21267235 1 18411421666790517034", "21682296 61 18189335680540128506", "22079108 93 18341330071581589856", "22224240 67 18410576201998505219", "2303208 19 18040997298398092894", "23081809 10 17632571673703756820", "23402539 116 17704347766778950861", "23522609 53 18198649754760198168", "23536379 177 17775286054149013746", "23559900 14 18267292300684972713", "293599 30 14405189452105605877", "3004659 81 14707215434831302989", "3663271 9 18131070450212074706", "5104073 3 17968930873485561080", "5385378 56 15051469166934333005", "542803 24 17489867142114374984", "7226269 152 13686293574089147906", "7495541 125 17417806292248494666", "9996256 80 18343862234086355574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42424, 10, -2 }, { 169, 10, -1 }, { 152, 10, -2 }, { 127, 10, -2 }, { 422, 10, -2 }, { 9, 10, -2 }, { 4, 10, -1 }, { 263, 10, -2 }, { -635, 10, -2 }, { 76, 10, -2 }, { -1, 10, -1 }, { -184, 10, -2 }, { -24, 10, -2 }, { -36, 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 { 925292, 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 { 2327, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 185, 214, 208, 163, 44, 217, 201, 29, 99, 131, 150, 53, 90, 194, 205, 127, 133, 143, 60, 38, 87, 219, 168, 111, 232, 61, 202, 125, 195, 224, 79, 165, 56, 11, 4, 74, 107, 180, 231, 189, 81, 177, 114, 42, 126, 206, 13, 222, 166, 84, 57, 73, 191, 172, 230, 153, 50, 78, 193, 157, 188, 112, 46, 58, 223, 45, 171, 41, 140, 216, 210, 62, 86, 156, 221, 196, 108, 75, 2, 7, 68, 218, 124, 187, 147, 213, 209, 130, 47, 85, 167, 3, 212, 139, 215, 142, 49, 228, 164, 103, 69, 220, 118, 203, 229, 169, 71, 8, 110, 211, 48, 54, 123, 192, 72, 161, 151, 200, 6, 65, 154, 190, 227, 33, 80, 105, 109, 34, 117, 204, 173, 138, 37, 121, 82, 26, 55, 40, 226, 35, 113, 122, 115, 91, 104, 233, 155, 136, 36, 20, 51, 162, 144, 32, 152, 198, 148, 21, 5, 9, 225, 39, 96, 141, 134, 52, 182, 207, 30, 19, 101, 31, 18, 184, 27, 94, 199, 234, 149, 106, 98, 100, 186, 119, 28, 178, 137, 159, 197, 95, 116, 97, 59, 22, 15, 145, 70, 93, 43, 179, 24, 63, 77, 120, 66, 132, 128, 14, 83, 146, 17, 160, 183, 129, 135, 102, 16, 175, 23, 67, 88, 25, 92, 10, 181, 174, 76, 158, 12, 64, 176, 170, 89 } } } } }, 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 { "32", "1 -0.18", "10 -0.2", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 0.18", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "4 -0.68", "5 0.03", "6 -0.57", "7 0.6", "8 0.01", "9 -0.14" } }, { 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 { 3, 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 4 donor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 11 15 16 20 21 22 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, 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 2 } } }