PC-Compounds ::= { { id { id cid 66882954 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 15, 22, 26, 24, 29, 22, 24, 25, 10, 10, 12, 25, 35, 20, 12, 14, 22, 16, 14, 17, 30, 19, 21, 17, 31, 32, 19, 20, 24, 33, 23, 23, 34, 36, 27, 28, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 2154, 10, -4 }, { -12619, 10, -4 }, { 21074, 10, -4 }, { -35547, 10, -4 }, { 39665, 10, -4 }, { -56748, 10, -4 }, { 60234, 10, -4 }, { 5145, 10, -3 }, { -44749, 10, -4 }, { 50583, 10, -4 }, { -22989, 10, -4 }, { -32876, 10, -4 }, { -933, 10, -3 }, { -11217, 10, -4 }, { 1412, 10, -3 }, { -30989, 10, -4 }, { -19216, 10, -4 }, { 28481, 10, -4 }, { 16433, 10, -4 }, { 38217, 10, -4 }, { 23855, 10, -4 }, { -24646, 10, -4 }, { 35905, 10, -4 }, { 30533, 10, -4 }, { -55569, 10, -4 }, { -12934, 10, -4 }, { -66516, 10, -4 }, { 1216, 10, -4 }, { 22025, 10, -4 }, { -3657, 10, -4 }, { -38115, 10, -4 }, { -17786, 10, -4 }, { 9019, 10, -4 }, { 221, 10, -2 }, { -45622, 10, -4 }, { 43395, 10, -4 }, { -18933, 10, -4 }, { -17422, 10, -4 }, { -62623, 10, -4 }, { -70308, 10, -4 }, { -74723, 10, -4 }, { 135, 10, -3 }, { 5893, 10, -4 }, { 7376, 10, -4 }, { 13872, 10, -4 }, { 20979, 10, -4 }, { 31552, 10, -4 } }, y { { -24022, 10, -4 }, { 22659, 10, -4 }, { 10195, 10, -4 }, { 21672, 10, -4 }, { -2438, 10, -4 }, { -17033, 10, -4 }, { -4357, 10, -4 }, { 14473, 10, -4 }, { 616, 10, -4 }, { 2233, 10, -4 }, { 1928, 10, -4 }, { -5434, 10, -4 }, { -17928, 10, -4 }, { -4319, 10, -4 }, { -17522, 10, -4 }, { -19043, 10, -4 }, { -2529, 10, -3 }, { -5205, 10, -4 }, { -11761, 10, -4 }, { -4411, 10, -4 }, { -16726, 10, -4 }, { 16163, 10, -4 }, { -10173, 10, -4 }, { 716, 10, -4 }, { -5301, 10, -4 }, { 36748, 10, -4 }, { 4685, 10, -4 }, { 42122, 10, -4 }, { 16754, 10, -4 }, { 1279, 10, -4 }, { -25455, 10, -4 }, { -35893, 10, -4 }, { -12545, 10, -4 }, { -21189, 10, -4 }, { 10553, 10, -4 }, { -9632, 10, -4 }, { 41691, 10, -4 }, { 38582, 10, -4 }, { 12809, 10, -4 }, { 8763, 10, -4 }, { -21, 10, -3 }, { 52891, 10, -4 }, { 40173, 10, -4 }, { 37123, 10, -4 }, { 24001, 10, -4 }, { 9469, 10, -4 }, { 22073, 10, -4 } }, z { { 12412, 10, -4 }, { 946, 10, -3 }, { -21045, 10, -4 }, { 1126, 10, -3 }, { -26013, 10, -4 }, { -1407, 10, -3 }, { -2037, 10, -4 }, { 5049, 10, -4 }, { -4063, 10, -4 }, { 2495, 10, -4 }, { 6682, 10, -4 }, { 152, 10, -4 }, { 8386, 10, -4 }, { 10799, 10, -4 }, { 9887, 10, -4 }, { -226, 10, -3 }, { 1854, 10, -4 }, { -5138, 10, -4 }, { -2604, 10, -4 }, { 4819, 10, -4 }, { 19845, 10, -4 }, { 9345, 10, -4 }, { 1731, 10, -3 }, { -18306, 10, -4 }, { -10687, 10, -4 }, { 11985, 10, -4 }, { -13499, 10, -4 }, { 11719, 10, -4 }, { -33735, 10, -4 }, { 16254, 10, -4 }, { -7241, 10, -4 }, { -49, 10, -4 }, { -10525, 10, -4 }, { 29595, 10, -4 }, { -2104, 10, -4 }, { 25173, 10, -4 }, { 4264, 10, -4 }, { 21809, 10, -4 }, { -197, 10, -2 }, { -4086, 10, -4 }, { -18815, 10, -4 }, { 13611, 10, -4 }, { 201, 10, -3 }, { 19267, 10, -4 }, { -34439, 10, -4 }, { -4183, 10, -3 }, { -34525, 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 "03FC8D8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1041431, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50831, 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 { "10498660 4 18269838627173995793", "10670039 82 18339362964197275034", "11513181 2 18054793879866753886", "11640471 11 18041289798202626010", "11828532 37 18268992153666204883", "12166972 35 18040987415119149475", "12236239 1 18186792574263825523", "12553582 1 18341910592594300833", "12788726 201 18340200796167965465", "13583140 156 16298678230414086891", "13782708 43 16917071027443301998", "13965767 371 17610066668180948680", "14739800 52 18267564966936734144", "14790565 3 17552925023385249777", "15295992 7 15213021582655459222", "15420108 30 16967997949156984787", "15475509 8 17774735165007013545", "19026451 147 18270397316504054501", "192875 21 17894352176678728844", "20511986 3 18187913023624482790", "20715895 44 17822844283036774263", "21033650 10 18057906674446361746", "21133410 90 18121467264100427061", "21298829 104 17894345570802906189", "21315764 21 17241054304889552813", "2132832 1 17899394416533817667", "22122407 14 16660652825523309613", "235170 7 16988568961308810796", "23557571 272 17775286049368633091", "23559900 14 18128522950780398241", "2838139 119 16732973233464300943", "3298306 158 17692808611489786217", "46194498 28 16845285077343868576", "465052 167 11527373983327150675", "474 4 17603308150213893058", "57724786 102 15285647641796631310", "5895379 119 18265358165294941788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53989, 10, -2 }, { 1208, 10, -2 }, { 346, 10, -2 }, { 228, 10, -2 }, { 554, 10, -2 }, { 366, 10, -2 }, { 185, 10, -2 }, { -117, 10, -2 }, { 521, 10, -2 }, { 141, 10, -2 }, { -192, 10, -2 }, { -188, 10, -2 }, { 99, 10, -2 }, { -211, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1149396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3003, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 25, 59, 30, 71, 56, 67, 23, 37, 34, 70, 38, 14, 53, 48, 8, 58, 7, 4, 31, 72, 21, 36, 65, 75, 35, 69, 55, 2, 49, 66, 18, 10, 73, 64, 44, 13, 62, 9, 33, 24, 42, 15, 29, 5, 54, 39, 51, 40, 45, 28, 68, 61, 74, 47, 3, 20, 11, 52, 50, 16, 32, 22, 60, 63, 27, 12, 46, 43, 26, 57, 41, 19, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.17", "10 0.91", "11 0.09", "12 0.12", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.43", "20 0.13", "21 -0.15", "22 0.63", "23 -0.15", "24 0.63", "25 0.57", "26 0.28", "27 0.06", "29 0.28", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 donor", "6 11 12 13 14 16 17 rings", "6 15 18 19 20 21 23 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 9 } } }