PC-Compounds ::= { { id { id cid 69232688 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17 }, aid2 { 5, 7, 12, 33, 13, 12, 6, 12, 18, 10, 19, 20, 9, 11, 9, 13, 14, 21, 22, 23, 24, 16, 25, 15, 16, 26, 17, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 12, below 18, 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 }, conformers { { x { { -1636, 10, -3 }, { -30498, 10, -4 }, { 42379, 10, -4 }, { -23859, 10, -4 }, { -22104, 10, -4 }, { -34399, 10, -4 }, { -3445, 10, -4 }, { 19915, 10, -4 }, { 6785, 10, -4 }, { -45487, 10, -4 }, { -545, 10, -4 }, { -25342, 10, -4 }, { 30581, 10, -4 }, { 22816, 10, -4 }, { 27371, 10, -4 }, { 12587, 10, -4 }, { 39605, 10, -4 }, { -15001, 10, -4 }, { -3137, 10, -3 }, { -38488, 10, -4 }, { 4238, 10, -4 }, { -53804, 10, -4 }, { -41938, 10, -4 }, { -49392, 10, -4 }, { -8476, 10, -4 }, { 32961, 10, -4 }, { 20301, 10, -4 }, { 22767, 10, -4 }, { 14841, 10, -4 }, { 4693, 10, -3 }, { 44502, 10, -4 }, { 36748, 10, -4 }, { -32791, 10, -4 } }, y { { -6783, 10, -4 }, { 23619, 10, -4 }, { 588, 10, -4 }, { 17858, 10, -4 }, { 1676, 10, -4 }, { -5173, 10, -4 }, { -10891, 10, -4 }, { -5653, 10, -4 }, { -1471, 10, -4 }, { -785, 10, -3 }, { -24494, 10, -4 }, { 1505, 10, -3 }, { 4167, 10, -4 }, { -19256, 10, -4 }, { 19172, 10, -4 }, { -28676, 10, -4 }, { 28119, 10, -4 }, { 3632, 10, -4 }, { -14795, 10, -4 }, { 89, 10, -3 }, { 9033, 10, -4 }, { -13053, 10, -4 }, { -14149, 10, -4 }, { 146, 10, -3 }, { -31873, 10, -4 }, { -2277, 10, -3 }, { 2185, 10, -3 }, { 20986, 10, -4 }, { -39267, 10, -4 }, { 25844, 10, -4 }, { 26744, 10, -4 }, { 38641, 10, -4 }, { 32288, 10, -4 } }, z { { 5412, 10, -4 }, { -7287, 10, -4 }, { -3061, 10, -4 }, { 13692, 10, -4 }, { -4425, 10, -4 }, { -10416, 10, -4 }, { 3286, 10, -4 }, { 25, 10, -4 }, { 2191, 10, -4 }, { -297, 10, -4 }, { 2214, 10, -4 }, { 1884, 10, -4 }, { -1118, 10, -4 }, { -1046, 10, -4 }, { 65, 10, -4 }, { 51, 10, -4 }, { -1171, 10, -4 }, { -12579, 10, -4 }, { -14726, 10, -4 }, { -18583, 10, -4 }, { 3177, 10, -4 }, { -5156, 10, -4 }, { 792, 10, -3 }, { 3922, 10, -4 }, { 3053, 10, -4 }, { -2733, 10, -4 }, { -7863, 10, -4 }, { 9839, 10, -4 }, { -783, 10, -4 }, { 6643, 10, -4 }, { -10867, 10, -4 }, { -235, 10, -4 }, { -3311, 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 "0420683000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 408048, 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 { 4066, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18263081033204936087", "12403260 363 18410281528318060482", "12714826 92 12391251386629442154", "14250199 8 18339638924066816255", "14787075 74 18193271013118437711", "15442244 35 17980198586921246130", "18186145 218 18271250404525471718", "20449540 30 18341610383134132305", "20510252 161 18122912198546167402", "20671657 1 18408885110075713182", "21501502 16 18267582412392522659", "21524375 3 18335138713279684786", "21639500 275 18336537210170178454", "221490 88 18337678490445208779", "22959321 54 18337670922596210488", "23402539 116 18269265918986351575", "23559900 14 18266448820067540051", "238 59 17829571073146998308", "25 1 18336553698887367646", "25610 137 18411136948718034419", "2748010 2 18194134138256886230", "3071541 12 18339366254068714626", "474 4 18409167684036297161", "53777708 50 18271525286922789179", "58051976 378 18341608235038717239", "6333272 397 18336825394001810850", "7364860 26 18267585702290031110", "74978 22 18051409565991275455", "7832392 63 17980198582705114193", "84936 182 18271802406823761144", "9981440 41 18336818814233220474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 774, 10, -2 }, { 317, 10, -2 }, { 82, 10, -2 }, { 104, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { 414, 10, -2 }, { 111, 10, -2 }, { -167, 10, -2 }, { -1, 10, -1 }, { 51, 10, -2 }, { 17, 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 { 666904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 113, 151, 52, 156, 40, 50, 158, 64, 37, 160, 134, 141, 73, 140, 137, 117, 63, 119, 34, 90, 105, 9, 144, 159, 87, 96, 65, 15, 124, 43, 101, 48, 85, 109, 39, 108, 89, 139, 110, 149, 103, 59, 136, 127, 77, 157, 47, 120, 125, 30, 114, 122, 145, 129, 95, 126, 153, 106, 142, 143, 28, 78, 116, 97, 4, 26, 21, 135, 31, 92, 49, 133, 107, 7, 132, 27, 148, 17, 35, 67, 111, 29, 131, 80, 18, 82, 99, 94, 36, 8, 56, 23, 115, 55, 72, 70, 24, 91, 138, 84, 66, 98, 44, 16, 22, 42, 68, 88, 76, 154, 13, 118, 53, 45, 123, 69, 25, 150, 100, 62, 20, 38, 51, 58, 130, 81, 3, 46, 128, 6, 12, 54, 33, 41, 155, 79, 74, 93, 10, 83, 75, 60, 5, 61, 102, 147, 121, 152, 112, 19, 11, 71, 14, 57, 32, 146, 86, 2, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "11 -0.15", "12 0.66", "13 0.42", "14 -0.15", "15 0.06", "16 -0.15", "2 -0.65", "21 0.15", "25 0.15", "26 0.15", "29 0.15", "3 -0.57", "33 0.5", "4 -0.57", "5 0.34", "7 0.08", "8 0.09", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 10 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 4 12 anion", "6 7 8 9 11 14 16 rings" } } }, count { heavy-atom 17, 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 } } }