PC-Compounds ::= { { id { id cid 42583863 }, 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 }, element { cl, f, f, f, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 31, 32, 32, 32, 16, 17, 13, 33, 33, 10, 13, 14, 12, 12, 13, 15, 21, 22, 24, 16, 34, 19, 18, 20, 23, 26, 20, 35, 36, 37, 38, 39, 27, 40, 25, 41, 28, 42, 29, 32, 30, 43, 31, 33, 31, 45, 30, 44, 46 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 15, rtop 34, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { 55481, 10, -4 }, { -29353, 10, -4 }, { -20467, 10, -4 }, { -12025, 10, -4 }, { -19903, 10, -4 }, { 2104, 10, -4 }, { 26135, 10, -4 }, { 2, 10, 0 }, { 23851, 10, -4 }, { 29528, 10, -4 }, { 7047, 10, -4 }, { 19872, 10, -4 }, { 999, 10, -3 }, { 31193, 10, -4 }, { -4921, 10, -4 }, { -17562, 10, -4 }, { -32328, 10, -4 }, { -36751, 10, -4 }, { -28356, 10, -4 }, { -37945, 10, -4 }, { 21643, 10, -4 }, { 25185, 10, -4 }, { -28441, 10, -4 }, { 44593, 10, -4 }, { -32741, 10, -4 }, { -49361, 10, -4 }, { 32577, 10, -4 }, { 51984, 10, -4 }, { -45352, 10, -4 }, { -53663, 10, -4 }, { 45977, 10, -4 }, { -23856, 10, -4 }, { 2587, 10, -3 }, { -5742, 10, -4 }, { -29277, 10, -4 }, { -47704, 10, -4 }, { 3212, 10, -3 }, { 15492, 10, -4 }, { 18677, 10, -4 }, { 14913, 10, -4 }, { -18582, 10, -4 }, { 49469, 10, -4 }, { -56067, 10, -4 }, { -48878, 10, -4 }, { 62412, 10, -4 }, { -63482, 10, -4 } }, y { { -31133, 10, -4 }, { -43439, 10, -4 }, { -28543, 10, -4 }, { -32135, 10, -4 }, { 18518, 10, -4 }, { 10133, 10, -4 }, { -36965, 10, -4 }, { -36165, 10, -4 }, { 17534, 10, -4 }, { 29279, 10, -4 }, { 32292, 10, -4 }, { 37978, 10, -4 }, { 18411, 10, -4 }, { 6043, 10, -4 }, { 38112, 10, -4 }, { 31814, 10, -4 }, { 16157, 10, -4 }, { 2518, 10, -4 }, { 37968, 10, -4 }, { 278, 10, -2 }, { 51933, 10, -4 }, { -6484, 10, -4 }, { -7242, 10, -4 }, { 7012, 10, -4 }, { -20494, 10, -4 }, { -975, 10, -4 }, { -18043, 10, -4 }, { -455, 10, -3 }, { -23986, 10, -4 }, { -14227, 10, -4 }, { -17076, 10, -4 }, { -30934, 10, -4 }, { -31111, 10, -4 }, { 48578, 10, -4 }, { 48462, 10, -4 }, { 2899, 10, -3 }, { 53704, 10, -4 }, { 53528, 10, -4 }, { 59001, 10, -4 }, { -7626, 10, -4 }, { -4834, 10, -4 }, { 16664, 10, -4 }, { 6393, 10, -4 }, { -34253, 10, -4 }, { -3624, 10, -4 }, { -16948, 10, -4 } }, z { { 9096, 10, -4 }, { -8315, 10, -4 }, { -21335, 10, -4 }, { -162, 10, -3 }, { -553, 10, -4 }, { 4697, 10, -4 }, { -10727, 10, -4 }, { 10988, 10, -4 }, { -1616, 10, -4 }, { -6506, 10, -4 }, { -351, 10, -3 }, { -765, 10, -3 }, { 557, 10, -4 }, { 874, 10, -4 }, { -3321, 10, -4 }, { 988, 10, -4 }, { 4418, 10, -4 }, { 3717, 10, -4 }, { 6889, 10, -4 }, { 9115, 10, -4 }, { -1257, 10, -3 }, { -371, 10, -4 }, { -1783, 10, -4 }, { 4625, 10, -4 }, { -2451, 10, -4 }, { 8549, 10, -4 }, { 2135, 10, -4 }, { 7131, 10, -4 }, { 2381, 10, -4 }, { 788, 10, -3 }, { 5886, 10, -4 }, { -8321, 10, -4 }, { 722, 10, -4 }, { -6158, 10, -4 }, { 9317, 10, -4 }, { 13607, 10, -4 }, { -15152, 10, -4 }, { -21467, 10, -4 }, { -4774, 10, -4 }, { -3708, 10, -4 }, { -5679, 10, -4 }, { 5726, 10, -4 }, { 12891, 10, -4 }, { 1951, 10, -4 }, { 10062, 10, -4 }, { 11642, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0289C73700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967389, 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 { 50841, 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 { "10319688 45 18119524341687309976", "11014199 57 18340202019833406310", "11135926 11 18048312546441697229", "11513181 2 17844523310404179031", "12107183 9 18338809918581629897", "12978246 48 18412263926186921443", "13122387 1 18195245512178060955", "14117953 113 18267867186305069661", "144659 178 18122337141280541632", "14725015 67 17256245943554337099", "15250474 111 18268148841269356285", "15320467 1 18410294734968495027", "15721738 15 17547819290601259415", "16110190 28 18339645516841635160", "16628084 112 18338513166822400319", "17492 89 18335987544782926761", "17627616 140 18120095249544535789", "19319366 153 17761499492359851589", "20764821 26 18193841427070554278", "21796203 349 17974891395008081280", "229767 44 18269276759900343281", "23559900 14 18409439293885254841", "3246872 21 18338795740282200778", "325973 47 18048882097632985522", "338550 245 18408609158057296718", "354706 109 17908113522246366600", "3882209 13 17980158119702914647", "44880168 125 17417820517133323942", "463206 1 18194123147134681347", "474144 1 18188506777188749180", "50080093 196 18334291002536132738", "5047190 48 18196934375265949462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62573, 10, -2 }, { 1125, 10, -2 }, { 747, 10, -2 }, { 104, 10, -2 }, { 22, 10, -1 }, { 266, 10, -2 }, { -23, 10, -2 }, { -789, 10, -2 }, { 355, 10, -2 }, { 31, 10, -2 }, { -226, 10, -2 }, { -12, 10, -2 }, { -33, 10, -2 }, { -233, 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 { 1382047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 140, 28, 17, 69, 150, 112, 60, 75, 84, 62, 149, 143, 68, 159, 96, 54, 27, 97, 166, 154, 61, 42, 147, 160, 95, 113, 106, 155, 3, 145, 33, 141, 12, 22, 38, 170, 137, 163, 131, 15, 64, 164, 138, 108, 151, 8, 144, 133, 37, 65, 55, 167, 6, 44, 107, 78, 51, 130, 109, 128, 83, 171, 4, 116, 103, 53, 79, 110, 82, 63, 73, 67, 16, 142, 99, 146, 165, 156, 30, 5, 102, 36, 80, 119, 59, 139, 161, 11, 71, 127, 93, 52, 168, 23, 18, 91, 86, 126, 123, 21, 169, 76, 157, 89, 135, 2, 121, 77, 47, 7, 72, 66, 117, 114, 58, 24, 70, 129, 20, 85, 162, 39, 9, 34, 25, 153, 50, 19, 118, 87, 158, 88, 134, 98, 43, 13, 90, 32, 101, 57, 122, 81, 49, 35, 45, 31, 152, 92, 26, 105, 48, 10, 125, 111, 29, 132, 148, 46, 56, 94, 74, 14, 136, 100, 40, 41, 104, 124, 120, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.51", "11 0.03", "12 0.37", "13 0.62", "14 0.12", "15 -0.11", "16 0.09", "17 0.09", "18 0.05", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.18", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.18", "32 1.16", "33 0.98", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.28", "6 -0.57", "7 -0.9", "8 -0.9", "9 -0.11" } }, { 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 { 52, 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 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 33 anion", "5 5 16 17 19 20 rings", "5 9 10 11 12 13 rings", "6 14 22 24 27 28 31 rings", "6 18 23 25 26 29 30 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }