PC-Compounds ::= { { id { id cid 5534 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13 }, aid2 { 7, 8, 11, 9, 10, 12, 4, 7, 15, 16, 8, 17, 18, 6, 9, 19, 20, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 13, 31, 32, 14, 33, 34, 14 }, order { 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, single, single, triple } }, 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 }, conformers { { x { { 25783, 10, -4 }, { -25783, 10, -4 }, { 4356, 10, -3 }, { 317, 10, -2 }, { -43561, 10, -4 }, { -31699, 10, -4 }, { 40384, 10, -4 }, { 22364, 10, -4 }, { -40385, 10, -4 }, { -22361, 10, -4 }, { 20638, 10, -4 }, { -20639, 10, -4 }, { 5999, 10, -4 }, { -6, 10, -1 }, { 52976, 10, -4 }, { 44437, 10, -4 }, { 26791, 10, -4 }, { 3482, 10, -3 }, { -52976, 10, -4 }, { -4444, 10, -3 }, { -26792, 10, -4 }, { -34816, 10, -4 }, { 45035, 10, -4 }, { 44093, 10, -4 }, { 11915, 10, -4 }, { 24439, 10, -4 }, { -45034, 10, -4 }, { -44097, 10, -4 }, { -11912, 10, -4 }, { -24433, 10, -4 }, { 2369, 10, -3 }, { 24761, 10, -4 }, { -24759, 10, -4 }, { -23692, 10, -4 } }, y { { 2637, 10, -4 }, { 2638, 10, -4 }, { -12472, 10, -4 }, { -18198, 10, -4 }, { -12471, 10, -4 }, { -182, 10, -2 }, { 2301, 10, -4 }, { -6401, 10, -4 }, { 2301, 10, -4 }, { -6403, 10, -4 }, { 16093, 10, -4 }, { 16092, 10, -4 }, { 16042, 10, -4 }, { 16041, 10, -4 }, { -13926, 10, -4 }, { -17477, 10, -4 }, { -25957, 10, -4 }, { -22734, 10, -4 }, { -13927, 10, -4 }, { -17475, 10, -4 }, { -25957, 10, -4 }, { -22737, 10, -4 }, { 8088, 10, -4 }, { 6085, 10, -4 }, { -9658, 10, -4 }, { -1902, 10, -4 }, { 8087, 10, -4 }, { 6088, 10, -4 }, { -9661, 10, -4 }, { -1907, 10, -4 }, { 22477, 10, -4 }, { 20606, 10, -4 }, { 20603, 10, -4 }, { 22478, 10, -4 } }, z { { -3115, 10, -4 }, { 3115, 10, -4 }, { -211, 10, -3 }, { 5592, 10, -4 }, { 2108, 10, -4 }, { -559, 10, -3 }, { -3904, 10, -4 }, { 7864, 10, -4 }, { 39, 10, -2 }, { -7861, 10, -4 }, { -1041, 10, -4 }, { 104, 10, -3 }, { -303, 10, -4 }, { 306, 10, -4 }, { 328, 10, -3 }, { -11824, 10, -4 }, { -401, 10, -4 }, { 15054, 10, -4 }, { -3283, 10, -4 }, { 11823, 10, -4 }, { 406, 10, -4 }, { -15052, 10, -4 }, { 418, 10, -3 }, { -13481, 10, -4 }, { 7646, 10, -4 }, { 17662, 10, -4 }, { -4187, 10, -4 }, { 13475, 10, -4 }, { -7639, 10, -4 }, { -1766, 10, -3 }, { -9422, 10, -4 }, { 8074, 10, -4 }, { -8077, 10, -4 }, { 9418, 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 "0000159E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 151052, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10616163 171 18340488859223951398", "10618630 7 18410011039493185564", "11046707 91 18412826854544043784", "11806522 49 18407760348445895756", "12553582 1 18410567392376710247", "12555020 224 18340194242464733167", "14123255 352 9295279543656463306", "14251705 54 18339924818443905926", "14251710 61 18410857659151462823", "14252887 29 17918001572570667676", "14576447 43 18333734602866480626", "15196674 1 18410856559639815555", "15239191 94 18410854360616560000", "15242433 33 18408888433963337597", "15352361 1 18410573985172855462", "15375462 189 18411983580617668032", "17804303 29 18273498970418888537", "17834072 8 18260821580324129565", "1798214 20 18335415777055684247", "18915474 69 18407762538620468206", "19107657 46 18412261709820103910", "19422 9 18410862061493227041", "20261772 1 17989203767620609590", "20281475 54 18410576188475403468", "20291156 8 18410854360616560001", "20442098 301 18273207616716463502", "20621476 51 17702932760060825511", "20645477 70 18262793090081298285", "21634736 98 18336266833715878238", "21713013 43 17603300488171383359", "221490 88 18262807379379502344", "22485316 2 18410572885640206629", "2255824 54 18191590950455332484", "22646028 28 18410855464423226530", "23402539 116 16660642900339204292", "23463225 33 18412546539430016853", "235170 7 16081085986994013671", "23559900 14 18341603837092608296", "27216 239 10591758814187782333", "2871803 45 18259699003941089466", "351380 3 18410578387493338791", "4283 87 18337381729521538651", "4416823 128 18410855464423278516", "58051976 100 18261955150562885133", "83771 10 18409449189077908644", "94968 8 18334576858558338992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 948, 10, -2 }, { 217, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { -475, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -14, 10, -2 }, { -59, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 55553, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1665, 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, 9, 7, 8, 5, 6, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.81", "10 0.27", "11 0.47", "12 0.47", "13 -0.2", "14 -0.2", "2 -0.81", "7 0.27", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "4", "1 1 cation", "1 2 cation", "5 1 3 4 7 8 rings", "5 2 5 6 9 10 rings" } } }, count { heavy-atom 14, 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 } } }