PC-Compounds ::= { { id { id cid 70850212 }, 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 }, element { f, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 25, 22, 30, 23, 31, 12, 13, 14, 9, 15, 42, 14, 17, 14, 18, 18, 24, 50, 10, 11, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 43, 44, 45, 46, 47, 19, 20, 19, 21, 22, 48, 23, 49, 23, 25, 26, 27, 28, 51, 29, 52, 29, 53, 32, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -1217, 10, -4 }, { -40186, 10, -4 }, { -53893, 10, -4 }, { 2171, 10, -3 }, { 63922, 10, -4 }, { 1385, 10, -4 }, { 2073, 10, -4 }, { -17806, 10, -4 }, { 50524, 10, -4 }, { 42868, 10, -4 }, { 42801, 10, -4 }, { 28654, 10, -4 }, { 2856, 10, -3 }, { 7717, 10, -4 }, { 72663, 10, -4 }, { 86611, 10, -4 }, { -12053, 10, -4 }, { -11387, 10, -4 }, { -19107, 10, -4 }, { -19439, 10, -4 }, { -3316, 10, -3 }, { -33414, 10, -4 }, { -40286, 10, -4 }, { -1399, 10, -3 }, { -5657, 10, -4 }, { -18548, 10, -4 }, { -1885, 10, -4 }, { -14773, 10, -4 }, { -6442, 10, -4 }, { -43684, 10, -4 }, { -6014, 10, -3 }, { -2424, 10, -4 }, { 51227, 10, -4 }, { 42399, 10, -4 }, { 48086, 10, -4 }, { 47704, 10, -4 }, { 42341, 10, -4 }, { 28885, 10, -4 }, { 23626, 10, -4 }, { 23408, 10, -4 }, { 28728, 10, -4 }, { 6789, 10, -3 }, { 73466, 10, -4 }, { 68871, 10, -4 }, { 86366, 10, -4 }, { 91213, 10, -4 }, { 93048, 10, -4 }, { -14225, 10, -4 }, { -38163, 10, -4 }, { -25535, 10, -4 }, { -25038, 10, -4 }, { 4623, 10, -4 }, { -18375, 10, -4 }, { -49084, 10, -4 }, { -502, 10, -2 }, { -34689, 10, -4 }, { -70956, 10, -4 }, { -57647, 10, -4 }, { -57996, 10, -4 }, { -10266, 10, -4 }, { -69, 10, -3 }, { 6761, 10, -4 } }, y { { -22006, 10, -4 }, { 4295, 10, -3 }, { 19161, 10, -4 }, { 9099, 10, -4 }, { 7706, 10, -4 }, { 20326, 10, -4 }, { -3328, 10, -4 }, { -15764, 10, -4 }, { 10138, 10, -4 }, { -3022, 10, -4 }, { 19464, 10, -4 }, { -548, 10, -4 }, { 21858, 10, -4 }, { 866, 10, -3 }, { 19024, 10, -4 }, { 16609, 10, -4 }, { 19971, 10, -4 }, { -3329, 10, -4 }, { 8015, 10, -4 }, { 31537, 10, -4 }, { 7762, 10, -4 }, { 31368, 10, -4 }, { 19468, 10, -4 }, { -29008, 10, -4 }, { -31852, 10, -4 }, { -39334, 10, -4 }, { -45023, 10, -4 }, { -52505, 10, -4 }, { -55348, 10, -4 }, { 50848, 10, -4 }, { 6538, 10, -4 }, { -69433, 10, -4 }, { 14724, 10, -4 }, { -8295, 10, -4 }, { -9638, 10, -4 }, { 29206, 10, -4 }, { 1509, 10, -3 }, { 3291, 10, -4 }, { -10284, 10, -4 }, { 27823, 10, -4 }, { 2772, 10, -3 }, { -62, 10, -3 }, { 20798, 10, -4 }, { 28201, 10, -4 }, { 15103, 10, -4 }, { 7789, 10, -4 }, { 2522, 10, -3 }, { 40947, 10, -4 }, { -1711, 10, -4 }, { -15072, 10, -4 }, { -3726, 10, -3 }, { -47106, 10, -4 }, { -60461, 10, -4 }, { 59685, 10, -4 }, { 45218, 10, -4 }, { 54121, 10, -4 }, { 8168, 10, -4 }, { -682, 10, -4 }, { 2721, 10, -4 }, { -76455, 10, -4 }, { -70994, 10, -4 }, { -71873, 10, -4 } }, z { { 15593, 10, -4 }, { 5923, 10, -4 }, { 1669, 10, -4 }, { -1906, 10, -4 }, { 1442, 10, -4 }, { 671, 10, -4 }, { -3876, 10, -4 }, { -5826, 10, -4 }, { -3871, 10, -4 }, { -5504, 10, -4 }, { 5485, 10, -4 }, { -1055, 10, -3 }, { 448, 10, -4 }, { -1703, 10, -4 }, { -1225, 10, -4 }, { 429, 10, -3 }, { 898, 10, -4 }, { -3581, 10, -4 }, { -1237, 10, -4 }, { 3277, 10, -4 }, { -977, 10, -4 }, { 3551, 10, -4 }, { 1422, 10, -4 }, { -3167, 10, -4 }, { 7652, 10, -4 }, { -11362, 10, -4 }, { 10276, 10, -4 }, { -874, 10, -3 }, { 208, 10, -3 }, { -5425, 10, -4 }, { -612, 10, -4 }, { 4888, 10, -4 }, { -13834, 10, -4 }, { 4121, 10, -4 }, { -12528, 10, -4 }, { 6472, 10, -4 }, { 15553, 10, -4 }, { -20826, 10, -4 }, { -10828, 10, -4 }, { 8074, 10, -4 }, { -8823, 10, -4 }, { -2914, 10, -4 }, { -12018, 10, -4 }, { 3377, 10, -4 }, { 15135, 10, -4 }, { -293, 10, -4 }, { 2222, 10, -4 }, { 4974, 10, -4 }, { -2561, 10, -4 }, { -1239, 10, -3 }, { -19833, 10, -4 }, { 18726, 10, -4 }, { -15208, 10, -4 }, { -1917, 10, -4 }, { -12183, 10, -4 }, { -10736, 10, -4 }, { -91, 10, -4 }, { 724, 10, -3 }, { -10654, 10, -4 }, { 186, 10, -3 }, { 1559, 10, -3 }, { -542, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043916A400000004" }, { 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 { 116537, 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 { 50782, 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 { "10050765 1 17906175045763366865", "10411042 1 17763743591170691142", "10675989 125 17910684159585049664", "10940486 97 18261681488453673564", "11007060 377 18343028782840168488", "11062273 19 17764865793437103157", "11135926 11 18409726232887962981", "11297010 23 17762043355536859637", "11763715 3 17470187198037010076", "12107183 9 17403198365874043379", "12788726 201 18264760137605642274", "13540713 5 17768520592222829141", "138480 1 17329994594796856079", "140371 6 17475503354401340861", "14659021 117 18267295628936259650", "14790565 3 18338798909973015127", "14844126 61 18263928907020388898", "14866123 147 18266741475002605179", "15200665 1 18337957912242202192", "15230672 131 18337112268813144542", "15400415 2 18338517439819552508", "15439362 3 17904200330678297653", "15664445 248 17550955784473101374", "15927050 60 18340768152310251430", "17980427 26 18052810351936009805", "21133410 171 17187508183766206554", "21133410 32 14928723267060854498", "21796203 349 16755825212447452227", "23366157 5 17685229283086994261", "23559900 14 18200587116335034280", "255183 313 18269014118503087851", "283562 15 18342459227791476641", "3383291 50 18410577331047039251", "3610482 184 17896616149163188252", "4073 2 18339361972650900352", "4403749 210 18408037398989808188", "4616759 239 18130216160665464448", "5080951 261 17969202590734281580", "5309563 4 17114386394929664422", "563151 97 18267011779101714765", "57527358 35 15622610422317920171", "59755656 520 18409724079943419668", "613672 6 17476618250291072490", "6669772 16 18341618066303267166", "6700243 42 17478094813118757364", "77188 2 17474108077759931598", "9896288 288 18408891745398934675", "9981440 41 18336273336386418937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61463, 10, -2 }, { 1361, 10, -2 }, { 922, 10, -2 }, { 9, 10, -1 }, { 3258, 10, -2 }, { 1608, 10, -2 }, { -2, 10, -2 }, { -1813, 10, -2 }, { -38, 10, -2 }, { -1237, 10, -2 }, { -94, 10, -2 }, { -2, 10, -2 }, { 58, 10, -2 }, { -28, 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 { 1318947, 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 { 3414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 39, 17, 6, 60, 16, 30, 51, 56, 34, 50, 21, 32, 24, 66, 9, 22, 61, 54, 33, 48, 62, 52, 36, 25, 27, 68, 20, 37, 59, 10, 49, 45, 26, 63, 40, 47, 15, 64, 35, 41, 65, 8, 13, 38, 44, 71, 46, 53, 70, 55, 43, 58, 67, 57, 5, 28, 11, 18, 69, 29, 14, 31, 7, 23, 19, 42, 12, 1, 3, 2 } } } } }, 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 { "35", "1 -0.19", "12 0.37", "13 0.37", "14 0.72", "15 0.27", "17 0.31", "18 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.1", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.36", "30 0.28", "31 0.28", "32 0.14", "4 -0.84", "42 0.36", "48 0.15", "49 0.15", "5 -0.9", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.62", "8 -0.6", "9 0.27" } }, { 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 { 82, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 8 donor", "4 4 6 7 14 cation", "6 17 19 20 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 4 9 10 11 12 13 rings", "6 6 7 14 17 18 19 rings" } } }, count { heavy-atom 32, 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 } } }