PC-Compounds ::= { { id { id cid 5737942 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31 }, aid2 { 30, 32, 32, 32, 16, 17, 13, 33, 47, 33, 10, 13, 14, 12, 12, 13, 15, 22, 21, 24, 16, 34, 19, 18, 20, 23, 26, 20, 35, 36, 27, 37, 38, 39, 40, 25, 41, 28, 42, 29, 32, 31, 43, 30, 33, 30, 44, 31, 45, 46 }, order { single, single, single, single, single, single, double, single, 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, 47 }, conformers { { x { { 55814, 10, -4 }, { -28463, 10, -4 }, { -19858, 10, -4 }, { -11266, 10, -4 }, { -19864, 10, -4 }, { 1758, 10, -4 }, { 21405, 10, -4 }, { 24961, 10, -4 }, { 23363, 10, -4 }, { 28841, 10, -4 }, { 6332, 10, -4 }, { 19053, 10, -4 }, { 95, 10, -2 }, { 30887, 10, -4 }, { -5721, 10, -4 }, { -18247, 10, -4 }, { -32229, 10, -4 }, { -36449, 10, -4 }, { -28574, 10, -4 }, { -38, 10, -1 }, { 2511, 10, -3 }, { 20591, 10, -4 }, { -28044, 10, -4 }, { 44337, 10, -4 }, { -32151, 10, -4 }, { -49003, 10, -4 }, { 32685, 10, -4 }, { 51911, 10, -4 }, { -44684, 10, -4 }, { 46086, 10, -4 }, { -53111, 10, -4 }, { -23145, 10, -4 }, { 26176, 10, -4 }, { -6686, 10, -4 }, { -29607, 10, -4 }, { -47756, 10, -4 }, { 14815, 10, -4 }, { 14389, 10, -4 }, { 31031, 10, -4 }, { 1754, 10, -3 }, { -18246, 10, -4 }, { 49085, 10, -4 }, { -55801, 10, -4 }, { 62338, 10, -4 }, { -48061, 10, -4 }, { -62869, 10, -4 }, { 1702, 10, -3 } }, y { { -30477, 10, -4 }, { -43784, 10, -4 }, { -28776, 10, -4 }, { -32223, 10, -4 }, { 18379, 10, -4 }, { 10058, 10, -4 }, { -32791, 10, -4 }, { -39065, 10, -4 }, { 17773, 10, -4 }, { 29593, 10, -4 }, { 32275, 10, -4 }, { 38146, 10, -4 }, { 18447, 10, -4 }, { 6397, 10, -4 }, { 37915, 10, -4 }, { 31437, 10, -4 }, { 1584, 10, -3 }, { 2135, 10, -4 }, { 37713, 10, -4 }, { 27407, 10, -4 }, { -6295, 10, -4 }, { 52116, 10, -4 }, { -7569, 10, -4 }, { 7496, 10, -4 }, { -20883, 10, -4 }, { -161, 10, -3 }, { -17739, 10, -4 }, { -3949, 10, -4 }, { -2456, 10, -3 }, { -16566, 10, -4 }, { -14924, 10, -4 }, { -31201, 10, -4 }, { -30713, 10, -4 }, { 48362, 10, -4 }, { 482, 10, -2 }, { 28453, 10, -4 }, { -7548, 10, -4 }, { 53598, 10, -4 }, { 54043, 10, -4 }, { 59153, 10, -4 }, { -5022, 10, -4 }, { 17219, 10, -4 }, { 5656, 10, -4 }, { -2863, 10, -4 }, { -34878, 10, -4 }, { -1779, 10, -3 }, { -41526, 10, -4 } }, z { { 9067, 10, -4 }, { -8187, 10, -4 }, { -21269, 10, -4 }, { -1592, 10, -4 }, { -518, 10, -4 }, { 4828, 10, -4 }, { -1175, 10, -3 }, { 9805, 10, -4 }, { -1598, 10, -4 }, { -6532, 10, -4 }, { -3437, 10, -4 }, { -7645, 10, -4 }, { 64, 10, -3 }, { 878, 10, -4 }, { -3202, 10, -4 }, { 1174, 10, -4 }, { 4515, 10, -4 }, { 386, 10, -3 }, { 6929, 10, -4 }, { 9218, 10, -4 }, { -3, 10, -2 }, { -12597, 10, -4 }, { -1685, 10, -4 }, { 4582, 10, -4 }, { -2331, 10, -4 }, { 8752, 10, -4 }, { 2193, 10, -4 }, { 7074, 10, -4 }, { 2565, 10, -4 }, { 588, 10, -3 }, { 8106, 10, -4 }, { -8235, 10, -4 }, { 813, 10, -4 }, { -6075, 10, -4 }, { 933, 10, -3 }, { 13753, 10, -4 }, { -354, 10, -3 }, { -21478, 10, -4 }, { -15215, 10, -4 }, { -4807, 10, -4 }, { -5649, 10, -4 }, { 5644, 10, -4 }, { 13127, 10, -4 }, { 9953, 10, -4 }, { 2154, 10, -4 }, { 11918, 10, -4 }, { -12595, 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 "00578DD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039893, 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 { 50842, 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 18119241771493932360", "11014199 57 18268144434411793238", "11135926 11 17976254956735646853", "11513181 2 17844805884908315751", "12107183 9 18338809922897670249", "12978246 48 18412546500675246875", "13122387 1 18267586793111393527", "13140716 1 18124311863678308097", "14117953 113 18267868290111658229", "144659 178 18122336054669672472", "14725015 67 17256245947859814923", "15250474 111 18268148849854029093", "15320467 1 18410293639772933602", "15721738 15 17475480225855246807", "16110190 28 18339645516867976448", "16628084 112 18338231696135421167", "17492 89 18335987549067338073", "17627616 140 18048319139031061631", "19319366 153 17689160423361004773", "20764821 26 18122065299503778935", "21796203 349 17974891399281956056", "229767 44 18268995289202775681", "23559900 14 18409721872668573561", "238918 7 17117462286993003455", "3246872 21 18339077219569722466", "325973 47 17976824503605633106", "338550 245 18408890637318399198", "354706 109 17908112427040249136", "3882209 13 17980159223520065735", "44880168 125 17417820517159717190", "463206 1 18194404630701287603", "474144 1 18116449187456318564", "50080093 196 18334291006841669026", "5047190 48 18196653991200349982" } }, { 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 }, { 1112, 10, -2 }, { 745, 10, -2 }, { 104, 10, -2 }, { 271, 10, -2 }, { 263, 10, -2 }, { -24, 10, -2 }, { -778, 10, -2 }, { 375, 10, -2 }, { 4, 10, -2 }, { -222, 10, -2 }, { -13, 10, -2 }, { -32, 10, -2 }, { -231, 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 { 1385594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3378, 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, 138, 44, 18, 107, 93, 65, 87, 62, 23, 127, 45, 126, 15, 137, 109, 5, 79, 40, 97, 116, 125, 24, 129, 6, 110, 25, 35, 81, 69, 34, 29, 73, 76, 95, 33, 82, 94, 16, 3, 121, 130, 114, 103, 12, 31, 136, 42, 84, 66, 50, 118, 63, 10, 89, 111, 133, 88, 104, 14, 74, 86, 56, 8, 128, 58, 90, 67, 80, 102, 83, 57, 140, 108, 7, 9, 91, 17, 71, 11, 37, 132, 123, 60, 131, 85, 54, 72, 61, 119, 28, 117, 135, 27, 2, 100, 13, 75, 112, 32, 19, 99, 124, 77, 59, 21, 105, 30, 101, 47, 78, 4, 48, 55, 134, 68, 92, 53, 43, 98, 20, 52, 139, 26, 22, 51, 96, 120, 36, 122, 70, 115, 46, 64, 49, 41, 106, 113, 38, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "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 -0.15", "22 0.06", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.18", "31 -0.15", "32 1.16", "33 0.63", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.28", "6 -0.57", "7 -0.65", "8 -0.57", "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 21 24 27 28 30 rings", "6 18 23 25 26 29 31 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 } } }