PC-Compounds ::= { { id { id cid 60452708 }, 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, 59, 60, 61, 62 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 25, 27, 29, 10, 12, 13, 22, 24, 27, 21, 25, 57, 27, 29, 59, 9, 10, 14, 33, 11, 34, 35, 36, 37, 12, 38, 39, 40, 41, 15, 42, 43, 44, 45, 46, 16, 17, 19, 47, 20, 48, 19, 20, 21, 49, 50, 51, 52, 23, 53, 54, 25, 55, 56, 26, 28, 29, 30, 31, 58, 32, 60, 32, 61, 62 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 33, 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, 59, 60, 61, 62 }, conformers { { x { { -36048, 10, -4 }, { -10264, 10, -4 }, { 9634, 10, -4 }, { 37917, 10, -4 }, { -24404, 10, -4 }, { -28797, 10, -4 }, { -704, 10, -4 }, { 41508, 10, -4 }, { 53932, 10, -4 }, { 39063, 10, -4 }, { 52966, 10, -4 }, { 50116, 10, -4 }, { 35028, 10, -4 }, { 42903, 10, -4 }, { 2063, 10, -3 }, { 17228, 10, -4 }, { 10691, 10, -4 }, { -6051, 10, -4 }, { 3887, 10, -4 }, { -265, 10, -3 }, { -20318, 10, -4 }, { -3632, 10, -3 }, { -43929, 10, -4 }, { -25376, 10, -4 }, { -35914, 10, -4 }, { -1388, 10, -3 }, { -11772, 10, -4 }, { -37826, 10, -4 }, { -613, 10, -4 }, { -14746, 10, -4 }, { -38708, 10, -4 }, { -27183, 10, -4 }, { 32814, 10, -4 }, { 55029, 10, -4 }, { 6295, 10, -3 }, { 47153, 10, -4 }, { 29802, 10, -4 }, { 62313, 10, -4 }, { 44993, 10, -4 }, { 58739, 10, -4 }, { 48932, 10, -4 }, { 3676, 10, -3 }, { 41796, 10, -4 }, { 51418, 10, -4 }, { 44393, 10, -4 }, { 33879, 10, -4 }, { 2487, 10, -3 }, { 13218, 10, -4 }, { 1389, 10, -4 }, { -10269, 10, -4 }, { -21347, 10, -4 }, { -24244, 10, -4 }, { -42674, 10, -4 }, { -33596, 10, -4 }, { -52865, 10, -4 }, { -47625, 10, -4 }, { -29563, 10, -4 }, { -47187, 10, -4 }, { 8359, 10, -4 }, { -585, 10, -3 }, { -48427, 10, -4 }, { -27882, 10, -4 } }, y { { 31053, 10, -4 }, { 7253, 10, -4 }, { -2064, 10, -3 }, { 1071, 10, -4 }, { -6386, 10, -4 }, { 18571, 10, -4 }, { -6764, 10, -4 }, { -6517, 10, -4 }, { -14349, 10, -4 }, { 5434, 10, -4 }, { -18076, 10, -4 }, { -5806, 10, -4 }, { 12475, 10, -4 }, { -1857, 10, -4 }, { 16768, 10, -4 }, { 28173, 10, -4 }, { 9333, 10, -4 }, { 24706, 10, -4 }, { 32142, 10, -4 }, { 13301, 10, -4 }, { 2893, 10, -3 }, { -1347, 10, -4 }, { 831, 10, -3 }, { -16492, 10, -4 }, { 20676, 10, -4 }, { -21508, 10, -4 }, { -1394, 10, -4 }, { -21609, 10, -4 }, { -16443, 10, -4 }, { -31335, 10, -4 }, { -31409, 10, -4 }, { -36266, 10, -4 }, { -13214, 10, -4 }, { -23432, 10, -4 }, { -8309, 10, -4 }, { 12782, 10, -4 }, { 10291, 10, -4 }, { -22796, 10, -4 }, { -2549, 10, -3 }, { 987, 10, -4 }, { -9206, 10, -4 }, { 9792, 10, -4 }, { 20905, 10, -4 }, { 4925, 10, -4 }, { -10393, 10, -4 }, { 3423, 10, -4 }, { 34051, 10, -4 }, { 445, 10, -4 }, { 41038, 10, -4 }, { 7431, 10, -4 }, { 38235, 10, -4 }, { 30875, 10, -4 }, { -9666, 10, -4 }, { 3944, 10, -4 }, { 11804, 10, -4 }, { 3585, 10, -4 }, { 9691, 10, -4 }, { -18437, 10, -4 }, { -313, 10, -3 }, { -3525, 10, -3 }, { -35273, 10, -4 }, { -43886, 10, -4 } }, z { { 12797, 10, -4 }, { 25243, 10, -4 }, { -5145, 10, -4 }, { -6399, 10, -4 }, { 12682, 10, -4 }, { -5368, 10, -4 }, { 10023, 10, -4 }, { 16965, 10, -4 }, { 12581, 10, -4 }, { 7599, 10, -4 }, { -2175, 10, -4 }, { -10835, 10, -4 }, { -15094, 10, -4 }, { 31446, 10, -4 }, { -14114, 10, -4 }, { -6838, 10, -4 }, { -20477, 10, -4 }, { -12292, 10, -4 }, { -5927, 10, -4 }, { -19567, 10, -4 }, { -11293, 10, -4 }, { 18967, 10, -4 }, { 9986, 10, -4 }, { 2458, 10, -4 }, { 6233, 10, -4 }, { -3775, 10, -4 }, { 16565, 10, -4 }, { -1568, 10, -4 }, { 126, 10, -4 }, { -13734, 10, -4 }, { -11497, 10, -4 }, { -17574, 10, -4 }, { 16407, 10, -4 }, { 18618, 10, -4 }, { 14206, 10, -4 }, { 8726, 10, -4 }, { 1087, 10, -3 }, { -5408, 10, -4 }, { -3559, 10, -4 }, { -10587, 10, -4 }, { -21196, 10, -4 }, { -25613, 10, -4 }, { -13138, 10, -4 }, { 32652, 10, -4 }, { 38141, 10, -4 }, { 34706, 10, -4 }, { -1824, 10, -4 }, { -26199, 10, -4 }, { -207, 10, -4 }, { -24627, 10, -4 }, { -5604, 10, -4 }, { -21341, 10, -4 }, { 22209, 10, -4 }, { 2818, 10, -3 }, { 15311, 10, -4 }, { 833, 10, -4 }, { -10239, 10, -4 }, { 2905, 10, -4 }, { 12839, 10, -4 }, { -18596, 10, -4 }, { -14435, 10, -4 }, { -25278, 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 "039A6F6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672231, 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 { 50772, 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 { "11135926 11 16660934387211677892", "11578080 2 18272361027608806640", "12156800 1 17322051980754406869", "12422481 6 18044394737567046721", "12633257 1 18129682866506562185", "12788726 201 18124893501393449117", "13004483 165 18126848429020412231", "131258 38 17318756920599790139", "13583140 156 15553907519490774902", "13642711 20 17059483037399515584", "13692114 37 18194106440108162509", "14114206 34 16950554451028337628", "14279260 333 17024871447536847458", "14294032 229 18200330853111055481", "15403338 16 17023182661362062017", "15420108 30 18125160433826900211", "16728300 4 17896321316215551811", "17818456 19 18412833503053184941", "1813 80 18265317590169716514", "20764821 26 18337119968766191734", "21033648 29 18058731295271788184", "2132832 1 18197209454704235463", "23559900 14 17202229415699287470", "4066623 53 17912338113183505623", "460360 51 18040985285047629140", "57527293 21 15050895359177532478", "6438754 60 17905041813539812999", "9862522 239 18262518091957695493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 1004, 10, -2 }, { 432, 10, -2 }, { 241, 10, -2 }, { 96, 10, -1 }, { 29, 10, -2 }, { 11, 10, -1 }, { -431, 10, -2 }, { 321, 10, -2 }, { -404, 10, -2 }, { -22, 10, -1 }, { 87, 10, -2 }, { 4, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1324264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 102, 46, 122, 136, 134, 41, 18, 56, 33, 140, 119, 137, 59, 45, 120, 44, 123, 135, 9, 145, 109, 36, 143, 49, 27, 126, 132, 74, 31, 125, 15, 52, 26, 50, 40, 43, 2, 4, 48, 81, 117, 8, 79, 76, 69, 96, 58, 129, 23, 55, 91, 89, 141, 115, 71, 80, 105, 107, 28, 92, 85, 114, 84, 7, 133, 106, 10, 34, 67, 14, 3, 130, 62, 144, 111, 75, 121, 83, 20, 127, 16, 77, 97, 30, 65, 13, 138, 17, 87, 38, 98, 37, 108, 93, 54, 95, 128, 29, 32, 57, 90, 86, 101, 19, 110, 53, 131, 72, 6, 68, 100, 118, 146, 82, 64, 103, 60, 116, 47, 5, 61, 99, 42, 104, 73, 12, 66, 94, 124, 142, 24, 112, 70, 39, 78, 51, 113, 35, 22, 63, 25, 21, 139, 88, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.27", "12 0.27", "13 0.41", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.44", "22 0.3", "23 0.06", "24 0.12", "25 0.57", "26 0.09", "27 0.69", "28 -0.15", "29 0.54", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.81", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "57 0.37", "58 0.15", "59 0.37", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 -0.49" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "1 7 donor", "6 15 16 17 18 19 20 rings", "6 24 26 28 30 31 32 rings", "6 4 8 9 10 11 12 rings", "6 5 7 24 26 27 29 rings" } } }, count { heavy-atom 32, 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 6 } } }