PC-Compounds ::= { { id { id cid 25163156 }, 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 }, element { s, o, o, o, o, o, n, 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, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 19, 26, 14, 15, 20, 29, 10, 10, 12, 14, 16, 15, 18, 19, 19, 25, 34, 12, 13, 15, 35, 36, 37, 14, 38, 39, 17, 40, 41, 21, 22, 20, 42, 43, 44, 45, 23, 46, 24, 47, 27, 48, 27, 49, 26, 28, 50, 51, 30, 31, 52, 53, 54, 32, 55, 33, 56, 34, 57, 34, 58 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 35, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 1612, 10, -4 }, { 59847, 10, -4 }, { 20234, 10, -4 }, { 6318, 10, -4 }, { -83736, 10, -4 }, { -85537, 10, -4 }, { 46168, 10, -4 }, { 7901, 10, -4 }, { -15727, 10, -4 }, { -78599, 10, -4 }, { 31875, 10, -4 }, { 36196, 10, -4 }, { 43632, 10, -4 }, { 51021, 10, -4 }, { 19503, 10, -4 }, { 51197, 10, -4 }, { 44382, 10, -4 }, { 5708, 10, -4 }, { -2915, 10, -4 }, { -1569, 10, -4 }, { 32826, 10, -4 }, { 4961, 10, -3 }, { 26496, 10, -4 }, { 43281, 10, -4 }, { -22567, 10, -4 }, { -14872, 10, -4 }, { 31725, 10, -4 }, { -36809, 10, -4 }, { -68, 10, -4 }, { -42739, 10, -4 }, { -44729, 10, -4 }, { -56585, 10, -4 }, { -58575, 10, -4 }, { -64504, 10, -4 }, { 29986, 10, -4 }, { 28216, 10, -4 }, { 41079, 10, -4 }, { 41135, 10, -4 }, { 50451, 10, -4 }, { 50092, 10, -4 }, { 6196, 10, -3 }, { 15151, 10, -4 }, { -13, 10, -3 }, { -3219, 10, -4 }, { -11307, 10, -4 }, { 28647, 10, -4 }, { 58614, 10, -4 }, { 1749, 10, -3 }, { 47351, 10, -4 }, { -17787, 10, -4 }, { 26793, 10, -4 }, { -1636, 10, -4 }, { -9616, 10, -4 }, { 6427, 10, -4 }, { -36891, 10, -4 }, { -4034, 10, -3 }, { -60859, 10, -4 }, { -6443, 10, -3 } }, y { { 8166, 10, -4 }, { -4128, 10, -4 }, { -13476, 10, -4 }, { -43824, 10, -4 }, { 19313, 10, -4 }, { -2563, 10, -4 }, { -3124, 10, -4 }, { -15055, 10, -4 }, { -7556, 10, -4 }, { 7885, 10, -4 }, { -21001, 10, -4 }, { -11414, 10, -4 }, { -21473, 10, -4 }, { -8519, 10, -4 }, { -1603, 10, -3 }, { 8847, 10, -4 }, { 2122, 10, -3 }, { -23746, 10, -4 }, { -6075, 10, -4 }, { -36501, 10, -4 }, { 25893, 10, -4 }, { 28044, 10, -4 }, { 37391, 10, -4 }, { 39541, 10, -4 }, { 3323, 10, -4 }, { 1288, 10, -3 }, { 44213, 10, -4 }, { 4486, 10, -4 }, { -55915, 10, -4 }, { 17088, 10, -4 }, { -6988, 10, -4 }, { 18216, 10, -4 }, { -586, 10, -3 }, { 6742, 10, -4 }, { -31102, 10, -4 }, { -5107, 10, -4 }, { -16747, 10, -4 }, { -22572, 10, -4 }, { -29605, 10, -4 }, { 789, 10, -3 }, { 9553, 10, -4 }, { -26318, 10, -4 }, { -18174, 10, -4 }, { -42575, 10, -4 }, { -34236, 10, -4 }, { 20664, 10, -4 }, { 24532, 10, -4 }, { 41021, 10, -4 }, { 44856, 10, -4 }, { 22103, 10, -4 }, { 53161, 10, -4 }, { -62379, 10, -4 }, { -53807, 10, -4 }, { -61116, 10, -4 }, { 26249, 10, -4 }, { -16917, 10, -4 }, { 28193, 10, -4 }, { -15013, 10, -4 } }, z { { 9446, 10, -4 }, { 13055, 10, -4 }, { 17475, 10, -4 }, { -1043, 10, -4 }, { -2153, 10, -4 }, { -1857, 10, -4 }, { -6032, 10, -4 }, { -2508, 10, -4 }, { -1525, 10, -4 }, { -146, 10, -3 }, { -1447, 10, -4 }, { -12396, 10, -4 }, { 8281, 10, -4 }, { 5826, 10, -4 }, { 5428, 10, -4 }, { -12424, 10, -4 }, { -7334, 10, -4 }, { -14171, 10, -4 }, { 1011, 10, -4 }, { -10332, 10, -4 }, { -13592, 10, -4 }, { 365, 10, -3 }, { -8867, 10, -4 }, { 8377, 10, -4 }, { 3539, 10, -4 }, { 9838, 10, -4 }, { 2117, 10, -4 }, { 2284, 10, -4 }, { 2826, 10, -4 }, { 1503, 10, -4 }, { 1825, 10, -4 }, { 265, 10, -4 }, { 588, 10, -4 }, { -193, 10, -4 }, { -5198, 10, -4 }, { -16405, 10, -4 }, { -20625, 10, -4 }, { 18857, 10, -4 }, { 5519, 10, -4 }, { -2329, 10, -3 }, { -10417, 10, -4 }, { -1899, 10, -3 }, { -21599, 10, -4 }, { -19305, 10, -4 }, { -5843, 10, -4 }, { -22153, 10, -4 }, { 8615, 10, -4 }, { -13731, 10, -4 }, { 16929, 10, -4 }, { 14669, 10, -4 }, { 5801, 10, -4 }, { -5862, 10, -4 }, { 7739, 10, -4 }, { 9917, 10, -4 }, { 1642, 10, -4 }, { 2459, 10, -4 }, { -357, 10, -4 }, { 273, 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 "017FF59400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1009488, 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 { "10673678 19 18341335565113929393", "11135609 127 18412819184387061741", "11456790 92 17822572698964032504", "11719270 70 18411698751598981947", "12925494 130 18265331883656899240", "1361 2 18410296908247677356", "14117953 113 18340772555400082238", "14725015 67 18261385612461967072", "14790565 3 18412546547946397087", "14931854 50 18198927927666616372", "15082195 135 18342742883946467899", "15183329 4 18342747312332758001", "15484559 13 18341059532008840302", "16120349 18 18409163304172137525", "16728300 4 17317299750356297074", "18681886 176 18340765936803166642", "19319366 153 18343015563057691951", "19427546 62 18410576197197473231", "20715895 44 18342176708894697584", "21049683 118 17822845498159169826", "21344244 78 18044357346098479666", "22149856 69 17632028455468760971", "23522609 53 17702687500876089185", "23559900 14 18339359643781678611", "249057 3 18412266138707144926", "255183 451 17912654501470382758", "34797466 226 18131641062650818213", "38695281 34 18339083799570344201", "44880168 125 13912313595225754824", "5109719 28 18339654369117281403", "99344 41 18339358681630350373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65428, 10, -2 }, { 1799, 10, -2 }, { 575, 10, -2 }, { 115, 10, -2 }, { 3843, 10, -2 }, { 309, 10, -2 }, { -4, 10, -2 }, { -1235, 10, -2 }, { -52, 10, -2 }, { -662, 10, -2 }, { -26, 10, -2 }, { -138, 10, -2 }, { 8, 10, -2 }, { -57, 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 { 139775, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 165, 76, 68, 26, 7, 147, 65, 77, 180, 164, 72, 61, 44, 64, 81, 137, 173, 104, 24, 148, 128, 174, 22, 113, 153, 144, 3, 130, 132, 69, 142, 95, 171, 48, 74, 134, 183, 90, 50, 29, 89, 32, 27, 150, 110, 103, 88, 157, 18, 126, 98, 119, 172, 168, 178, 19, 86, 33, 122, 25, 116, 152, 184, 156, 160, 6, 91, 154, 73, 145, 49, 105, 4, 34, 46, 138, 121, 41, 12, 23, 114, 133, 63, 141, 58, 120, 100, 169, 108, 155, 151, 31, 106, 37, 51, 136, 94, 85, 66, 129, 92, 125, 179, 97, 175, 8, 62, 82, 181, 111, 161, 10, 2, 102, 135, 96, 109, 9, 70, 35, 57, 16, 87, 118, 124, 182, 30, 99, 143, 13, 170, 45, 167, 107, 47, 15, 75, 149, 14, 176, 71, 67, 52, 115, 163, 11, 43, 177, 146, 78, 39, 131, 140, 55, 84, 5, 112, 60, 38, 117, 79, 17, 139, 53, 93, 54, 40, 36, 162, 101, 159, 42, 56, 28, 83, 20, 166, 123, 80, 158, 127, 21 } } } } }, 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 -0.08", "10 0.91", "11 0.06", "12 0.3", "13 0.06", "14 0.57", "15 0.57", "16 0.44", "17 -0.14", "18 0.3", "19 0.44", "2 -0.57", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.17", "26 -0.11", "27 -0.15", "28 0.05", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.13", "4 -0.56", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.52", "7 -0.66", "8 -0.42", "9 -0.57" } }, { 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 { 108, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "5 1 9 19 25 26 rings", "5 7 11 12 13 14 rings", "6 17 21 22 23 24 27 rings", "6 28 30 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 } } }