PC-Compound ::= { id { id cid 60219018 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 5, 16, 15, 9, 31, 10, 15, 34, 19, 27, 9, 10, 13, 14, 29, 30, 12, 15, 32, 33, 19, 35, 36, 17, 37, 18, 38, 20, 21, 18, 39, 40, 22, 23, 41, 24, 42, 26, 43, 25, 44, 25, 45, 46, 28, 47, 28, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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, 48, 49 }, conformers { { x { { 23771, 10, -4 }, { 26724, 10, -4 }, { 25265, 10, -4 }, { -2214, 10, -3 }, { 8067, 10, -4 }, { -9258, 10, -4 }, { -37206, 10, -4 }, { 2901, 10, -4 }, { 5489, 10, -4 }, { 276, 10, -3 }, { -31932, 10, -4 }, { -44272, 10, -4 }, { 406, 10, -4 }, { 5581, 10, -4 }, { -20832, 10, -4 }, { 34117, 10, -4 }, { 499, 10, -4 }, { 3086, 10, -4 }, { -41109, 10, -4 }, { 37424, 10, -4 }, { 38931, 10, -4 }, { -42307, 10, -4 }, { 45546, 10, -4 }, { 47052, 10, -4 }, { 5036, 10, -3 }, { -39302, 10, -4 }, { -34371, 10, -4 }, { -3525, 10, -3 }, { 11275, 10, -4 }, { 3602, 10, -4 }, { 3212, 10, -4 }, { -28403, 10, -4 }, { -34611, 10, -4 }, { -9069, 10, -4 }, { -48228, 10, -4 }, { -52235, 10, -4 }, { -1644, 10, -4 }, { 7345, 10, -4 }, { -1465, 10, -4 }, { 3099, 10, -4 }, { 33713, 10, -4 }, { 36512, 10, -4 }, { -45453, 10, -4 }, { 48102, 10, -4 }, { 50798, 10, -4 }, { 56676, 10, -4 }, { -40104, 10, -4 }, { -31266, 10, -4 }, { -32845, 10, -4 } }, y { { 13245, 10, -4 }, { 26554, 10, -4 }, { 10337, 10, -4 }, { -28489, 10, -4 }, { 8639, 10, -4 }, { -18403, 10, -4 }, { 1332, 10, -4 }, { -4095, 10, -4 }, { 8071, 10, -4 }, { -16963, 10, -4 }, { -24409, 10, -4 }, { -166, 10, -2 }, { -4444, 10, -4 }, { 1989, 10, -3 }, { -24128, 10, -4 }, { 2011, 10, -4 }, { 7375, 10, -4 }, { 19543, 10, -4 }, { -2061, 10, -4 }, { -1035, 10, -3 }, { 5502, 10, -4 }, { 6939, 10, -4 }, { -19222, 10, -4 }, { -3368, 10, -4 }, { -1573, 10, -3 }, { 2028, 10, -3 }, { 14389, 10, -4 }, { 24158, 10, -4 }, { -17618, 10, -4 }, { -25553, 10, -4 }, { 1625, 10, -4 }, { -20602, 10, -4 }, { -34925, 10, -4 }, { -15055, 10, -4 }, { -20891, 10, -4 }, { -17567, 10, -4 }, { -13837, 10, -4 }, { 295, 10, -2 }, { 7107, 10, -4 }, { 28751, 10, -4 }, { -13292, 10, -4 }, { 15069, 10, -4 }, { 3811, 10, -4 }, { -28857, 10, -4 }, { -653, 10, -4 }, { -2264, 10, -3 }, { 2764, 10, -3 }, { 16895, 10, -4 }, { 34498, 10, -4 } }, z { { -16373, 10, -4 }, { -11404, 10, -4 }, { -30503, 10, -4 }, { 10211, 10, -4 }, { -11018, 10, -4 }, { -6263, 10, -4 }, { 779, 10, -3 }, { 9346, 10, -4 }, { 3035, 10, -4 }, { 1611, 10, -4 }, { -11551, 10, -4 }, { -7074, 10, -4 }, { 23065, 10, -4 }, { 10442, 10, -4 }, { -1195, 10, -4 }, { -7426, 10, -4 }, { 30474, 10, -4 }, { 24163, 10, -4 }, { -47, 10, -2 }, { -12978, 10, -4 }, { 5191, 10, -4 }, { -15167, 10, -4 }, { -5913, 10, -4 }, { 12256, 10, -4 }, { 6704, 10, -4 }, { -12653, 10, -4 }, { 9856, 10, -4 }, { 71, 10, -4 }, { -5202, 10, -4 }, { 8378, 10, -4 }, { -16733, 10, -4 }, { -21207, 10, -4 }, { -1312, 10, -3 }, { -15846, 10, -4 }, { 222, 10, -3 }, { -1455, 10, -3 }, { 28131, 10, -4 }, { 5699, 10, -4 }, { 41152, 10, -4 }, { 29921, 10, -4 }, { -22754, 10, -4 }, { 9726, 10, -4 }, { -25065, 10, -4 }, { -10225, 10, -4 }, { 22082, 10, -4 }, { 1221, 10, -3 }, { -20595, 10, -4 }, { 19945, 10, -4 }, { 2258, 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 "0396DE8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597012, 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 { 45691, 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 { "11578080 2 18340770467767051072", "11828532 37 18196922491598357239", "12107698 1 17458352901501235117", "12422481 6 17972576820031804298", "14251751 93 18187363216698177045", "14251757 17 18131346427467025179", "14341114 328 10519987071366164030", "14347332 77 18341323500820327471", "14713325 29 17753354224195073603", "15420108 30 17045432164250982426", "15664445 248 16463885689195771175", "17349148 13 18129675109932216948", "17818456 19 18409168779500864660", "20600515 1 17846224327975233800", "21304303 282 17342103598053098969", "23419403 2 17131251576033444376", "23559900 14 17989208114807747906", "350125 39 18341609322530339875", "3797600 57 9367349223843125838", "392239 28 10375571716510372158", "460360 51 18335989756506123650", "5283173 99 18200869587326640296", "633830 44 16588024627710334573", "6442390 28 10087633823932642852", "7226269 152 18129940074996723728", "9981440 41 16959579529979335140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1001, 10, -2 }, { 301, 10, -2 }, { 237, 10, -2 }, { 145, 10, -2 }, { 66, 10, -2 }, { -23, 10, -2 }, { 235, 10, -2 }, { 281, 10, -2 }, { -187, 10, -2 }, { -8, 10, -2 }, { 94, 10, -2 }, { -117, 10, -2 }, { -18, 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 { 1156233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 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, 124, 112, 137, 77, 40, 33, 104, 127, 18, 28, 38, 78, 153, 140, 128, 37, 74, 115, 21, 151, 116, 15, 150, 90, 32, 146, 123, 126, 144, 61, 119, 111, 79, 95, 148, 89, 97, 102, 72, 53, 122, 80, 110, 34, 101, 49, 113, 66, 132, 120, 92, 50, 69, 83, 109, 136, 103, 149, 3, 88, 114, 157, 130, 20, 105, 142, 145, 9, 87, 100, 62, 4, 73, 155, 67, 14, 17, 81, 138, 99, 91, 56, 117, 2, 23, 75, 156, 58, 98, 143, 107, 85, 51, 27, 55, 71, 121, 29, 70, 6, 147, 11, 131, 154, 84, 12, 24, 31, 152, 44, 41, 141, 108, 13, 8, 64, 7, 94, 5, 133, 26, 16, 135, 57, 86, 22, 25, 63, 125, 42, 45, 35, 46, 106, 76, 82, 19, 96, 139, 48, 93, 118, 68, 59, 54, 65, 10, 129, 134, 30, 52, 60, 36, 39, 43, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "43", "1 1.45", "10 0.44", "11 0.06", "12 0.14", "13 -0.15", "14 -0.15", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.65", "31 0.42", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.76", "6 -0.73", "7 -0.62", "8 -0.14", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 16 20 21 23 24 25 rings", "6 7 19 22 26 27 28 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 28, 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 4 } }