PC-Compounds ::= { { id { id cid 53383345 }, 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 }, element { f, o, o, 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, c, c, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 19, 10, 16, 23, 31, 9, 12, 16, 8, 10, 33, 17, 18, 13, 14, 15, 10, 11, 32, 19, 20, 17, 21, 34, 35, 36, 37, 38, 39, 40, 41, 42, 18, 22, 23, 25, 26, 43, 24, 44, 27, 45, 29, 27, 46, 28, 47, 28, 48, 49, 50, 30, 51, 31, 52, 53 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 11, below 32, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 3686, 10, -4 }, { -16209, 10, -4 }, { 10609, 10, -4 }, { 34849, 10, -4 }, { 841, 10, -4 }, { -34156, 10, -4 }, { 25695, 10, -4 }, { -44577, 10, -4 }, { -12022, 10, -4 }, { -20734, 10, -4 }, { -10442, 10, -4 }, { 244, 10, -3 }, { -58121, 10, -4 }, { -41817, 10, -4 }, { -44715, 10, -4 }, { 11268, 10, -4 }, { 14835, 10, -4 }, { 24435, 10, -4 }, { -2549, 10, -4 }, { -16894, 10, -4 }, { -7949, 10, -4 }, { 16681, 10, -4 }, { 36305, 10, -4 }, { -5998, 10, -4 }, { -1109, 10, -4 }, { -15452, 10, -4 }, { 6317, 10, -4 }, { -756, 10, -3 }, { 49223, 10, -4 }, { 56151, 10, -4 }, { 46971, 10, -4 }, { -16873, 10, -4 }, { -36874, 10, -4 }, { -66293, 10, -4 }, { -58266, 10, -4 }, { -60263, 10, -4 }, { -50115, 10, -4 }, { -40657, 10, -4 }, { -32783, 10, -4 }, { -53073, 10, -4 }, { -45912, 10, -4 }, { -35604, 10, -4 }, { -23083, 10, -4 }, { -17853, 10, -4 }, { 26294, 10, -4 }, { -14128, 10, -4 }, { 504, 10, -3 }, { -20457, 10, -4 }, { 786, 10, -3 }, { -6433, 10, -4 }, { 53218, 10, -4 }, { 66534, 10, -4 }, { 47458, 10, -4 } }, y { { 10855, 10, -4 }, { -126, 10, -3 }, { 13564, 10, -4 }, { 1516, 10, -3 }, { -5304, 10, -4 }, { -2398, 10, -4 }, { -17906, 10, -4 }, { -4191, 10, -4 }, { 1187, 10, -4 }, { -1072, 10, -4 }, { 15882, 10, -4 }, { -19068, 10, -4 }, { -5296, 10, -4 }, { -17005, 10, -4 }, { 7856, 10, -4 }, { 1982, 10, -4 }, { -25054, 10, -4 }, { -5329, 10, -4 }, { 19933, 10, -4 }, { 25405, 10, -4 }, { -26828, 10, -4 }, { -38656, 10, -4 }, { 1986, 10, -4 }, { -40359, 10, -4 }, { 33506, 10, -4 }, { 38979, 10, -4 }, { -46286, 10, -4 }, { 43029, 10, -4 }, { -2109, 10, -4 }, { 9278, 10, -4 }, { 19521, 10, -4 }, { -2965, 10, -4 }, { -1901, 10, -4 }, { -667, 10, -3 }, { -13786, 10, -4 }, { 372, 10, -3 }, { -19211, 10, -4 }, { -25615, 10, -4 }, { -16398, 10, -4 }, { 713, 10, -3 }, { 17232, 10, -4 }, { 8731, 10, -4 }, { 22902, 10, -4 }, { -22891, 10, -4 }, { -43378, 10, -4 }, { -46269, 10, -4 }, { 36655, 10, -4 }, { 46401, 10, -4 }, { -56811, 10, -4 }, { 53598, 10, -4 }, { -12039, 10, -4 }, { 9938, 10, -4 }, { 2994, 10, -3 } }, z { { -27392, 10, -4 }, { 17875, 10, -4 }, { 6025, 10, -4 }, { 11682, 10, -4 }, { -3584, 10, -4 }, { 3173, 10, -4 }, { 881, 10, -4 }, { 13023, 10, -4 }, { -5853, 10, -4 }, { 6446, 10, -4 }, { -8989, 10, -4 }, { -6765, 10, -4 }, { 5927, 10, -4 }, { 20959, 10, -4 }, { 22504, 10, -4 }, { 2081, 10, -4 }, { -426, 10, -3 }, { 3679, 10, -4 }, { -19752, 10, -4 }, { -1098, 10, -4 }, { -12159, 10, -4 }, { -713, 10, -3 }, { 8676, 10, -4 }, { -14982, 10, -4 }, { -22626, 10, -4 }, { -3973, 10, -4 }, { -12458, 10, -4 }, { -14736, 10, -4 }, { 11031, 10, -4 }, { 15791, 10, -4 }, { 16004, 10, -4 }, { -14747, 10, -4 }, { -6605, 10, -4 }, { 13094, 10, -4 }, { -1007, 10, -4 }, { 69, 10, -4 }, { 27776, 10, -4 }, { 14269, 10, -4 }, { 271, 10, -2 }, { 29564, 10, -4 }, { 16951, 10, -4 }, { 28495, 10, -4 }, { 7434, 10, -4 }, { -14151, 10, -4 }, { -5234, 10, -4 }, { -19099, 10, -4 }, { -31005, 10, -4 }, { 2179, 10, -4 }, { -14635, 10, -4 }, { -1697, 10, -3 }, { 9532, 10, -4 }, { 18702, 10, -4 }, { 18813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90B100000001" }, { 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 { 923608, 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 { 50796, 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 { "10165383 225 18201440302876293064", "10493431 412 18130505339906174522", "1100329 8 17763733695697754119", "11115154 58 16479903246151612359", "11227688 84 17121418338683798007", "11297750 10 17832437401493074103", "11513181 2 17418099844785077599", "11578080 2 17908723742704792576", "11763715 3 15647910197599016540", "12293681 160 15455656680592878869", "12422481 6 18334858311712105752", "12930653 34 18270963419069200049", "13140716 1 18192988451261241610", "14028597 1 16321200969846856154", "140371 6 18261968370894130577", "14400156 266 17909548698479068278", "14840074 17 18335421326280128676", "14955137 171 18118136976317247780", "15324884 4 18264506000660188423", "15420108 30 18050015689921317549", "15775530 1 17904764379762850183", "15840311 113 17770804338102905345", "17980427 23 18264775535595894939", "18365409 1 17843960580158929191", "18393751 57 18339634659311893970", "1979834 28 18339381711624209043", "20642791 13 18261672555021612185", "20739085 24 18410020952610319647", "21703447 108 18047465634999833475", "21756936 100 16988552537865502666", "22182313 1 18264486195985088556", "229495 10 17986940856915978527", "23557571 272 17896610487636331143", "23559900 14 18046640996592897095", "25019877 29 17703229645227044414", "255183 313 18271514412134265202", "3187 122 18040711437795978108", "3380486 145 18190157152584353636", "3493558 16 17842289064285518833", "376196 1 17251976638815200908", "392239 28 17631178652807129547", "394222 165 17537756508295910069", "4340502 62 17917999407564551659", "469060 322 18267560550882216903", "5171179 24 17981046306418646983", "552612 73 17979089192879768012", "6004065 56 18337104687852624883", "621550 34 18340487764028292531", "7399639 24 18339075986829550154", "81228 2 17753070305835489793", "9925002 15 17978224190639644692", "9981440 41 17763982988653145632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59814, 10, -2 }, { 864, 10, -2 }, { 552, 10, -2 }, { 22, 10, -1 }, { 106, 10, -2 }, { 17, 10, -1 }, { 21, 10, -2 }, { -119, 10, -2 }, { -905, 10, -2 }, { 19, 10, -2 }, { 436, 10, -2 }, { -68, 10, -2 }, { -81, 10, -2 }, { 199, 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 { 1317766, 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 { 3205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 28, 76, 40, 68, 58, 9, 45, 13, 42, 37, 55, 73, 56, 51, 79, 38, 49, 32, 72, 52, 60, 74, 25, 3, 35, 64, 27, 69, 63, 48, 61, 78, 47, 12, 22, 65, 23, 39, 54, 77, 66, 43, 24, 19, 30, 67, 46, 34, 62, 21, 59, 44, 14, 18, 75, 33, 8, 70, 50, 6, 31, 4, 20, 53, 11, 16, 26, 7, 5, 10, 15, 41, 17, 2, 29, 36, 71 } } } } }, 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 { "40", "1 -0.19", "10 0.57", "11 -0.14", "12 0.12", "16 0.63", "17 0.18", "18 0.53", "19 0.19", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "33 0.37", "4 -0.28", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 -0.63", "8 0.3", "9 0.5" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "4 8 13 14 15 hydrophobe", "5 4 23 29 30 31 rings", "6 11 19 20 25 26 28 rings", "6 12 17 21 22 24 27 rings", "6 5 7 12 16 17 18 rings" } } }, count { heavy-atom 31, 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 } } }