PC-Compounds ::= { { id { id cid 15581854 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18 }, aid2 { 13, 6, 10, 15, 29, 15, 6, 7, 8, 9, 15, 19, 20, 11, 21, 12, 22, 13, 14, 12, 23, 24, 16, 17, 25, 18, 26, 18, 27, 28 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 24666, 10, -4 }, { 2913, 10, -4 }, { -33215, 10, -4 }, { -32539, 10, -4 }, { -1725, 10, -3 }, { -5386, 10, -4 }, { -21139, 10, -4 }, { -2563, 10, -3 }, { -1903, 10, -4 }, { 15825, 10, -4 }, { -22145, 10, -4 }, { -10283, 10, -4 }, { 26669, 10, -4 }, { 1749, 10, -3 }, { -29457, 10, -4 }, { 39568, 10, -4 }, { 30389, 10, -4 }, { 41428, 10, -4 }, { -1228, 10, -3 }, { -26981, 10, -4 }, { -34915, 10, -4 }, { 7239, 10, -4 }, { -28676, 10, -4 }, { -7585, 10, -4 }, { 902, 10, -3 }, { 48273, 10, -4 }, { 31839, 10, -4 }, { 51471, 10, -4 }, { -38594, 10, -4 } }, y { { -5358, 10, -4 }, { -4559, 10, -4 }, { -29551, 10, -4 }, { -13443, 10, -4 }, { 3925, 10, -4 }, { 5895, 10, -4 }, { -9689, 10, -4 }, { 14743, 10, -4 }, { 18681, 10, -4 }, { -3977, 10, -4 }, { 27528, 10, -4 }, { 29497, 10, -4 }, { -4251, 10, -4 }, { -3112, 10, -4 }, { -17416, 10, -4 }, { -3643, 10, -4 }, { -2503, 10, -4 }, { -2767, 10, -4 }, { -15657, 10, -4 }, { -8817, 10, -4 }, { 13354, 10, -4 }, { 20408, 10, -4 }, { 35948, 10, -4 }, { 39449, 10, -4 }, { -2999, 10, -4 }, { -3845, 10, -4 }, { -1845, 10, -4 }, { -23, 10, -2 }, { -34562, 10, -4 } }, z { { 26002, 10, -4 }, { 5261, 10, -4 }, { -4078, 10, -4 }, { 11906, 10, -4 }, { -4545, 10, -4 }, { 2523, 10, -4 }, { -9284, 10, -4 }, { -7256, 10, -4 }, { 6878, 10, -4 }, { 307, 10, -4 }, { -29, 10, -2 }, { 4168, 10, -4 }, { 8905, 10, -4 }, { -13415, 10, -4 }, { 754, 10, -4 }, { 3629, 10, -4 }, { -18689, 10, -4 }, { -10167, 10, -4 }, { -11719, 10, -4 }, { -18531, 10, -4 }, { -12731, 10, -4 }, { 12489, 10, -4 }, { -4999, 10, -4 }, { 7581, 10, -4 }, { -20208, 10, -4 }, { 10137, 10, -4 }, { -29432, 10, -4 }, { -14276, 10, -4 }, { 2417, 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 "00EDC29E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522409, 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 { 30505, 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 { "10764073 3 11725188515886128947", "11582403 64 15898894552688023936", "11640471 11 17750523866738372628", "12173636 292 17978509737282957405", "12363563 72 18267571584811728463", "12553582 1 18336825415725158427", "12714826 92 18408326592443671011", "12788726 201 18260550000672227745", "13009979 54 17823683188786355138", "13296908 3 18059851766381990558", "13538477 17 18188767232658958936", "13583140 156 17772726348494193794", "13764800 53 18270403767655722125", "14115302 16 17969483949446013093", "14787075 74 17827354694329424968", "15279307 12 17970908856080282683", "15669948 3 18261952946975142961", "16752209 62 18335411357745606027", "16945 1 18339638915361129229", "17357779 13 17987782108060490589", "1813 80 18198355133162264431", "18186145 218 12252171918922378638", "18222031 100 18129096908766848847", "200 152 17385726927927249722", "20645476 183 18045220449303460429", "21061003 4 16630529526963309560", "21452121 199 18120644984073790149", "21639500 275 15936415541735914668", "23419403 2 17758354794377605485", "23493267 7 18269274560634331802", "23557571 272 18201715137469852504", "23559900 14 18199743649271571862", "23598288 3 18114742634083913635", "23598291 2 17459463347498405986", "23598294 1 18408605833625996411", "2748010 2 18200010963103115849", "4921388 177 18199199403320437204", "576247 118 18268158715446434659", "5902787 121 18265606761716856347", "603831 33 17967250931403253770", "6049 1 17847058874538152224", "621550 5 17488486185479635962", "633830 44 14332838387674519568", "7615 1 17676478411543324136", "77492 1 17749387018991118624", "81228 2 18271803471996820681", "88987 49 18266447724919146016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35469, 10, -2 }, { 675, 10, -2 }, { 262, 10, -2 }, { 167, 10, -2 }, { 341, 10, -2 }, { 58, 10, -2 }, { 55, 10, -2 }, { -239, 10, -2 }, { -77, 10, -2 }, { -435, 10, -2 }, { 15, 10, -2 }, { 178, 10, -2 }, { -31, 10, -2 }, { 5, 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 { 75422, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 38, 52, 50, 57, 40, 26, 23, 46, 45, 49, 20, 5, 64, 67, 62, 70, 56, 72, 47, 63, 14, 32, 59, 8, 4, 42, 6, 43, 39, 13, 71, 65, 29, 18, 48, 55, 51, 53, 10, 66, 9, 35, 24, 44, 28, 61, 3, 34, 33, 69, 60, 2, 22, 37, 7, 25, 31, 15, 54, 58, 27, 11, 68, 12, 30, 41, 21, 19, 17, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.08", "11 -0.15", "12 -0.15", "13 0.18", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.17", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.08", "7 0.2", "8 -0.15", "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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 10 13 14 16 17 18 rings", "6 5 6 8 9 11 12 rings" } } }, count { heavy-atom 18, 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 1 } } }