PC-Compounds ::= { { id { id cid 60188818 }, 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 { o, 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, 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, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 13, 15, 55, 31, 32, 7, 10, 13, 9, 14, 41, 7, 8, 9, 33, 11, 34, 10, 35, 36, 15, 37, 38, 39, 14, 20, 13, 16, 17, 40, 21, 42, 43, 18, 44, 45, 19, 46, 47, 19, 48, 49, 50, 51, 22, 52, 23, 53, 23, 24, 54, 25, 26, 27, 28, 29, 56, 30, 57, 31, 58, 31, 59, 60, 61, 62 }, order { 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, 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, triple, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 6, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 6, bottom 15, below 37, 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 }, conformers { { x { { 13303, 10, -4 }, { 55667, 10, -4 }, { -83862, 10, -4 }, { 27981, 10, -4 }, { 35817, 10, -4 }, { 43692, 10, -4 }, { 29665, 10, -4 }, { 44049, 10, -4 }, { 46577, 10, -4 }, { 36797, 10, -4 }, { 18938, 10, -4 }, { 22408, 10, -4 }, { 20716, 10, -4 }, { 22556, 10, -4 }, { 48789, 10, -4 }, { 33808, 10, -4 }, { 9819, 10, -4 }, { 27724, 10, -4 }, { 13049, 10, -4 }, { 5301, 10, -4 }, { 12452, 10, -4 }, { -4586, 10, -4 }, { -1012, 10, -4 }, { -18381, 10, -4 }, { -29978, 10, -4 }, { -43786, 10, -4 }, { -52756, 10, -4 }, { -48282, 10, -4 }, { -66222, 10, -4 }, { -61749, 10, -4 }, { -70718, 10, -4 }, { -87775, 10, -4 }, { 51223, 10, -4 }, { 29432, 10, -4 }, { 54248, 10, -4 }, { 3868, 10, -3 }, { 55685, 10, -4 }, { 43902, 10, -4 }, { 30948, 10, -4 }, { 24126, 10, -4 }, { 37783, 10, -4 }, { 39397, 10, -4 }, { 55073, 10, -4 }, { 42085, 10, -4 }, { 37928, 10, -4 }, { 641, 10, -4 }, { 8222, 10, -4 }, { 28796, 10, -4 }, { 3253, 10, -3 }, { 11644, 10, -4 }, { 6791, 10, -4 }, { 2214, 10, -4 }, { 15068, 10, -4 }, { -8564, 10, -4 }, { 57061, 10, -4 }, { -49404, 10, -4 }, { -41402, 10, -4 }, { -73165, 10, -4 }, { -64563, 10, -4 }, { -98538, 10, -4 }, { -86212, 10, -4 }, { -82884, 10, -4 } }, y { { 20387, 10, -4 }, { -37506, 10, -4 }, { 2361, 10, -4 }, { 1069, 10, -3 }, { -2951, 10, -3 }, { -6519, 10, -4 }, { -2183, 10, -4 }, { -1695, 10, -4 }, { -21411, 10, -4 }, { 11663, 10, -4 }, { -12406, 10, -4 }, { 34416, 10, -4 }, { 21267, 10, -4 }, { -25479, 10, -4 }, { -25154, 10, -4 }, { 42411, 10, -4 }, { 42973, 10, -4 }, { 55778, 10, -4 }, { 52635, 10, -4 }, { -9122, 10, -4 }, { -34631, 10, -4 }, { -18393, 10, -4 }, { -31133, 10, -4 }, { -14775, 10, -4 }, { -11737, 10, -4 }, { -8119, 10, -4 }, { -16475, 10, -4 }, { 3761, 10, -4 }, { -12952, 10, -4 }, { 7285, 10, -4 }, { -1071, 10, -4 }, { 14645, 10, -4 }, { -672, 10, -4 }, { -601, 10, -4 }, { -658, 10, -4 }, { -8524, 10, -4 }, { -23892, 10, -4 }, { 19837, 10, -4 }, { 13599, 10, -4 }, { 32992, 10, -4 }, { -3917, 10, -3 }, { -26107, 10, -4 }, { -17713, 10, -4 }, { 43938, 10, -4 }, { 37311, 10, -4 }, { 37323, 10, -4 }, { 48699, 10, -4 }, { 63026, 10, -4 }, { 59966, 10, -4 }, { 47789, 10, -4 }, { 61601, 10, -4 }, { 732, 10, -4 }, { -44689, 10, -4 }, { -38487, 10, -4 }, { -39668, 10, -4 }, { -25769, 10, -4 }, { 10372, 10, -4 }, { -19501, 10, -4 }, { 16646, 10, -4 }, { 15792, 10, -4 }, { 14421, 10, -4 }, { 2323, 10, -3 } }, z { { 11736, 10, -4 }, { 15771, 10, -4 }, { 2889, 10, -4 }, { -3382, 10, -4 }, { -4776, 10, -4 }, { -1082, 10, -4 }, { 3571, 10, -4 }, { -15676, 10, -4 }, { 637, 10, -4 }, { -15012, 10, -4 }, { -6, 10, -4 }, { -5049, 10, -4 }, { 1933, 10, -4 }, { -3913, 10, -4 }, { 15303, 10, -4 }, { 1362, 10, -4 }, { -3563, 10, -4 }, { 5467, 10, -4 }, { 7745, 10, -4 }, { 915, 10, -4 }, { -7348, 10, -4 }, { -2384, 10, -4 }, { -6586, 10, -4 }, { -1459, 10, -4 }, { -682, 10, -4 }, { 244, 10, -4 }, { 69, 10, -2 }, { -5518, 10, -4 }, { 779, 10, -3 }, { -4628, 10, -4 }, { 2026, 10, -4 }, { -3227, 10, -4 }, { 4403, 10, -4 }, { 14422, 10, -4 }, { -19505, 10, -4 }, { -22359, 10, -4 }, { -4964, 10, -4 }, { -13438, 10, -4 }, { -24051, 10, -4 }, { -15751, 10, -4 }, { -7139, 10, -4 }, { 20854, 10, -4 }, { 20306, 10, -4 }, { -5647, 10, -4 }, { 10155, 10, -4 }, { -1655, 10, -4 }, { -12792, 10, -4 }, { -2693, 10, -4 }, { 14355, 10, -4 }, { 17474, 10, -4 }, { 7447, 10, -4 }, { 4213, 10, -4 }, { -10578, 10, -4 }, { -9248, 10, -4 }, { 25148, 10, -4 }, { 11442, 10, -4 }, { -10737, 10, -4 }, { 12984, 10, -4 }, { -9327, 10, -4 }, { -1574, 10, -4 }, { -14065, 10, -4 }, { 1498, 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 "0396689200000001" }, { 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 { 958333, 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 { 56053, 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 18267021850873967183", "10162869 55 18272075094988740647", "10411042 1 18195249906420774030", "10673678 19 18270688700650578019", "10675989 125 18341053037622876888", "10677394 353 18339631284222519176", "10937287 8 17835521900627773260", "11456790 92 18115030693487946305", "11966995 178 18270135590794513501", "12741549 16 17822850875832796374", "12925494 130 18192995044225912385", "13560911 43 18337110069320092361", "13878862 14 18262784255592007949", "13944108 23 18408613564604754372", "13965767 371 17827058908463895948", "14849402 71 18410294747858002445", "15183329 4 18342184341088428139", "15198563 99 18126027987583638300", "15320295 198 18334860490257960045", "15320467 1 18195810893574192833", "15400415 2 17763181737120252065", "15419008 47 17968658203560747871", "15439362 3 17908146822061904204", "15483637 11 18050005485422206037", "15927050 60 17909550897502284374", "16067689 134 17904199588361722540", "16087824 20 18411703149661031612", "16990350 14 18050002500082058728", "18335252 114 18411412883207889879", "19246450 95 17835503188331595576", "19301679 30 17976814295186548946", "21133410 127 17970058049415429533", "21133410 230 18270668785446766736", "21344244 78 18189600658758692906", "22122407 14 18341065064364171009", "23559900 14 18410008841345610539", "24771293 8 18058147566899799002", "4066623 53 17985287196087158510", "4073 2 17894641374418919731", "44555599 121 18200884981423430761", "4625314 4 18410571804775108639", "4760202 170 18267572526338228525", "5109719 28 18339374066809385787", "57359948 33 12391519672458205627", "5776283 40 18193010428868189964", "58902169 19 17988631983800143111", "5951187 136 18129678511272302084", "60111433 81 17915731171122677832", "6058803 2 17983558982330081814", "6086070 43 18339934791331768731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63097, 10, -2 }, { 1787, 10, -2 }, { 68, 10, -1 }, { 108, 10, -2 }, { 5089, 10, -2 }, { 997, 10, -2 }, { -4, 10, -2 }, { -144, 10, -2 }, { -156, 10, -2 }, { -1205, 10, -2 }, { -131, 10, -2 }, { -116, 10, -2 }, { -28, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1371982, 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 { 3446, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 9, 7, 3, 5, 4, 2, 8 } } } } }, 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 -0.57", "10 0.3", "11 -0.14", "12 0.06", "13 0.57", "14 0.1", "15 0.28", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.07", "23 -0.15", "24 -0.07", "25 -0.07", "26 0.07", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "4 -0.66", "41 0.4", "5 -0.87", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "7 0.44", "9 0.37" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "5 12 16 17 18 19 rings", "5 4 6 7 8 10 rings", "6 11 14 20 21 22 23 rings", "6 26 27 28 29 30 31 rings", "6 5 6 7 9 11 14 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }