PC-Compounds ::= { { id { id cid 54001117 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 9, 7, 14, 7, 8, 20, 21, 6, 8, 10, 9, 11, 9, 12, 22, 13, 23, 13, 24, 25, 15, 16, 17, 26, 18, 27, 19, 28, 19, 29, 30 }, order { double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 8768, 10, -4 }, { 10485, 10, -4 }, { -13637, 10, -4 }, { -3344, 10, -4 }, { 21955, 10, -4 }, { 22564, 10, -4 }, { -2906, 10, -4 }, { 9099, 10, -4 }, { 10353, 10, -4 }, { 33768, 10, -4 }, { 34912, 10, -4 }, { 46054, 10, -4 }, { 46627, 10, -4 }, { -25585, 10, -4 }, { -32938, 10, -4 }, { -30096, 10, -4 }, { -44803, 10, -4 }, { -4196, 10, -3 }, { -49314, 10, -4 }, { -11166, 10, -4 }, { -5293, 10, -4 }, { 33635, 10, -4 }, { 35603, 10, -4 }, { 55183, 10, -4 }, { 56199, 10, -4 }, { -2951, 10, -3 }, { -24443, 10, -4 }, { -50529, 10, -4 }, { -45473, 10, -4 }, { -58551, 10, -4 } }, y { { 27242, 10, -4 }, { -26505, 10, -4 }, { -13908, 10, -4 }, { 6933, 10, -4 }, { 7823, 10, -4 }, { -6127, 10, -4 }, { -739, 10, -3 }, { 14961, 10, -4 }, { -143, 10, -2 }, { 15297, 10, -4 }, { -12562, 10, -4 }, { 8853, 10, -4 }, { -5053, 10, -4 }, { -653, 10, -3 }, { -5913, 10, -4 }, { 171, 10, -4 }, { 1407, 10, -4 }, { 7491, 10, -4 }, { 8109, 10, -4 }, { 12512, 10, -4 }, { 7322, 10, -4 }, { 26157, 10, -4 }, { -23397, 10, -4 }, { 14691, 10, -4 }, { -10051, 10, -4 }, { -11106, 10, -4 }, { -256, 10, -4 }, { 1888, 10, -4 }, { 1271, 10, -3 }, { 1381, 10, -3 } }, z { { -248, 10, -3 }, { -1058, 10, -4 }, { 1989, 10, -4 }, { -5163, 10, -4 }, { -72, 10, -3 }, { -121, 10, -4 }, { -1036, 10, -4 }, { -257, 10, -3 }, { -832, 10, -4 }, { 257, 10, -4 }, { 1361, 10, -4 }, { 1761, 10, -4 }, { 2294, 10, -4 }, { 152, 10, -3 }, { -10317, 10, -4 }, { 1289, 10, -3 }, { -10785, 10, -4 }, { 12423, 10, -4 }, { 586, 10, -4 }, { 23, 10, -4 }, { -15944, 10, -4 }, { -19, 10, -3 }, { 1864, 10, -4 }, { 2494, 10, -4 }, { 3461, 10, -4 }, { -19229, 10, -4 }, { 22164, 10, -4 }, { -20001, 10, -4 }, { 21277, 10, -4 }, { 224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0337FDDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588082, 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 { 30474, 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 { "10688039 33 17822011969514133597", "10906281 52 18337967770088951188", "11089746 13 17775281690557368632", "11132069 177 18335415794367350738", "11471102 20 18409726261971318062", "12236239 1 17917709085376872783", "12507557 5 18409449219638220817", "12670546 56 17846493738188115856", "128620 24 10303814280609483681", "13140716 1 18264212580729964081", "13675066 3 17749112209460785979", "14004511 7 18342742927059631881", "14178342 30 17763167434814527968", "14790565 3 18119256301294727772", "15081414 286 18411709776806248740", "15196674 1 18410011074026958222", "15375358 24 18187082840948348467", "15653759 3 16877663478620924953", "15848702 151 17845941723411451414", "1601671 61 18334579074877911180", "18186145 218 18411144648966564390", "19489759 90 16200433559120434539", "200 152 18131062749678409135", "20645477 70 18336540538791250150", "20739085 24 18334587823678878732", "21033648 29 17749373880765782029", "21267235 1 18411427184789712494", "21421861 104 17898004625425611818", "231179 274 18040991838972335615", "23184049 59 18409732871957673962", "23402539 116 18201431493761212086", "23402655 69 18272650181880910406", "23557571 272 14548747205108369859", "23559900 14 18059856225128042104", "296302 2 18409450297295294783", "335352 9 18410009945099471238", "3472631 163 16558479587048162633", "34797466 226 15841551932959160048", "34934 24 18336819896929033610", "4072396 5 18261938675157657666", "474 4 18411419531331928027", "5104073 3 18336826489007540570", "633830 44 18272942630219474742", "8272917 22 18342460287899267239", "9971528 1 18273216370334501428", "9981440 41 17263263537600733601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 994, 10, -2 }, { 198, 10, -2 }, { 93, 10, -2 }, { 299, 10, -2 }, { 8, 10, -2 }, { -9, 10, -2 }, { 165, 10, -2 }, { -68, 10, -2 }, { -135, 10, -2 }, { 1, 10, -1 }, { 108, 10, -2 }, { 6, 10, -2 }, { -34, 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 { 830927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "4 0.12", "5 0.09", "6 0.09", "7 0.39", "8 0.42", "9 0.48" } }, { 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 { 12, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 14 15 16 17 18 19 rings", "6 4 5 6 7 8 9 rings", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 19, 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 3 } } }