PC-Compounds ::= { { id { id cid 65276888 }, 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 }, element { s, f, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17 }, aid2 { 5, 11, 16, 6, 11, 19, 11, 12, 12, 7, 8, 18, 9, 10, 20, 21, 22, 13, 23, 14, 24, 15, 16, 27, 16, 28, 17, 25, 26, 29, 30, 31 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, 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 }, conformers { { x { { 27279, 10, -4 }, { -43859, 10, -4 }, { 533, 10, -3 }, { 18058, 10, -4 }, { 35835, 10, -4 }, { -4733, 10, -4 }, { -15113, 10, -4 }, { -10418, 10, -4 }, { -21228, 10, -4 }, { -18711, 10, -4 }, { 15727, 10, -4 }, { 29417, 10, -4 }, { -30937, 10, -4 }, { -28419, 10, -4 }, { 34425, 10, -4 }, { -34531, 10, -4 }, { 41877, 10, -4 }, { 321, 10, -4 }, { 4314, 10, -4 }, { -15513, 10, -4 }, { -17671, 10, -4 }, { -2428, 10, -4 }, { -18533, 10, -4 }, { -14292, 10, -4 }, { 25983, 10, -4 }, { 411, 10, -2 }, { -35703, 10, -4 }, { -31255, 10, -4 }, { 50576, 10, -4 }, { 45353, 10, -4 }, { 35361, 10, -4 } }, y { { -11952, 10, -4 }, { 20701, 10, -4 }, { -18144, 10, -4 }, { 1637, 10, -4 }, { 1937, 10, -4 }, { -16376, 10, -4 }, { -6538, 10, -4 }, { -3016, 10, -3 }, { 1655, 10, -4 }, { -5527, 10, -4 }, { -9324, 10, -4 }, { 7518, 10, -4 }, { 10858, 10, -4 }, { 3677, 10, -4 }, { 20105, 10, -4 }, { 1187, 10, -3 }, { 18065, 10, -4 }, { -12576, 10, -4 }, { -26144, 10, -4 }, { -34791, 10, -4 }, { -29337, 10, -4 }, { -36942, 10, -4 }, { 957, 10, -4 }, { -11886, 10, -4 }, { 26893, 10, -4 }, { 252, 10, -2 }, { 17235, 10, -4 }, { 444, 10, -3 }, { 11554, 10, -4 }, { 2768, 10, -3 }, { 13464, 10, -4 } }, z { { 16409, 10, -4 }, { 749, 10, -3 }, { 1958, 10, -4 }, { -2887, 10, -4 }, { 12677, 10, -4 }, { -8426, 10, -4 }, { -42, 10, -2 }, { -12121, 10, -4 }, { -13692, 10, -4 }, { 9239, 10, -4 }, { 3992, 10, -4 }, { 2412, 10, -4 }, { -9745, 10, -4 }, { 13187, 10, -4 }, { -3371, 10, -4 }, { 3696, 10, -4 }, { -16618, 10, -4 }, { -17414, 10, -4 }, { 8151, 10, -4 }, { -3591, 10, -4 }, { -20288, 10, -4 }, { -15312, 10, -4 }, { -24198, 10, -4 }, { 1686, 10, -3 }, { -5082, 10, -4 }, { 3686, 10, -4 }, { -17131, 10, -4 }, { 23643, 10, -4 }, { -15248, 10, -4 }, { -20522, 10, -4 }, { -24122, 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 "03E40BD800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 267788, 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 { 30678, 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 { "10498660 4 17846779602700706353", "11221954 11 17827064122375053381", "11640471 11 18340753905992751466", "11725454 13 16881286245133675343", "12173636 292 18201993348418955591", "12363563 72 7997969055097784217", "12633257 1 17458058235904278224", "12788726 201 18124021592846881199", "13583140 156 17168973500758237539", "13828863 39 15649049497783166100", "14123260 362 18341328989302611052", "14251764 38 17899690155635728965", "15342168 16 18411422774317313525", "15534591 1 18264497363258981222", "15775835 57 18410008857723593712", "15842332 3 18190443026177735434", "1741750 31 18201150035568945946", "1813 80 17196585390190963102", "18186145 218 18129938966673745175", "18785283 64 18195819474449196031", "19107657 9 18342457040819328780", "19765921 60 17631439091181528195", "20361792 2 11602832284814026171", "20626108 58 11743564211318418916", "21452121 199 9295282812073932310", "21475661 188 17610617519222488565", "21524375 3 18341038653845597255", "21756936 100 17752218425079567500", "21864079 5 18343022237178198968", "23526113 38 12103265080932419663", "23557571 272 15912181270087958519", "23598291 2 18335128847876975574", "251288 83 12757440487713232604", "27216 239 18188495795068389329", "312423 11 18187918543111541338", "4409770 3 15243433636478201767", "474 4 18270399361377680331", "5161694 15 16630259081679100916", "6049 1 14924206206779124102", "7615 1 18118096273429434170", "85463 6 11025786648027175808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33148, 10, -2 }, { 777, 10, -2 }, { 252, 10, -2 }, { 158, 10, -2 }, { 216, 10, -2 }, { 7, 10, -1 }, { 1, 10, -2 }, { -62, 10, -1 }, { -71, 10, -2 }, { -2, 10, -2 }, { 8, 10, -1 }, { 23, 10, -2 }, { 16, 10, -2 }, { -188, 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 { 681581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 115, 124, 114, 42, 111, 121, 22, 30, 18, 53, 97, 26, 17, 126, 37, 40, 82, 108, 50, 58, 102, 99, 59, 24, 44, 127, 104, 46, 81, 88, 85, 101, 87, 63, 45, 134, 89, 129, 93, 74, 75, 67, 100, 118, 98, 90, 123, 79, 13, 132, 56, 113, 72, 112, 12, 61, 135, 71, 14, 84, 23, 62, 133, 48, 27, 122, 91, 20, 109, 29, 16, 11, 25, 136, 103, 137, 117, 96, 73, 5, 39, 80, 116, 3, 31, 66, 83, 21, 57, 6, 15, 77, 9, 119, 86, 55, 106, 7, 51, 94, 2, 120, 54, 130, 107, 41, 105, 131, 52, 64, 70, 110, 8, 35, 19, 47, 38, 10, 95, 65, 92, 76, 32, 33, 68, 69, 28, 43, 60, 78, 34, 128, 4, 125, 49, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 0.18", "10 -0.15", "11 0.46", "12 0.34", "13 -0.15", "14 -0.15", "15 0.18", "16 0.19", "19 0.4", "2 -0.19", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "3 -0.85", "4 -0.57", "5 -0.51", "6 0.51", "7 -0.14", "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 17 hydrophobe", "1 3 donor", "3 3 4 11 cation", "3 4 5 12 cation", "5 1 4 5 11 12 rings", "6 7 9 10 13 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 3 } } }