PC-Compounds ::= { { id { id cid 65434172 }, 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, 35 }, element { f, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 10, 20, 8, 6, 8, 11, 9, 31, 32, 9, 12, 8, 10, 13, 14, 16, 21, 22, 23, 15, 24, 18, 17, 25, 17, 26, 19, 27, 28, 19, 29, 30, 33, 34, 35 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35 }, conformers { { x { { -1593, 10, -3 }, { -17876, 10, -4 }, { 518, 10, -4 }, { 7061, 10, -4 }, { 23624, 10, -4 }, { 2126, 10, -3 }, { -16538, 10, -4 }, { -2332, 10, -4 }, { 29188, 10, -4 }, { -23837, 10, -4 }, { 2526, 10, -4 }, { 26965, 10, -4 }, { -22837, 10, -4 }, { 42822, 10, -4 }, { 40599, 10, -4 }, { -37438, 10, -4 }, { 48526, 10, -4 }, { -36437, 10, -4 }, { -43738, 10, -4 }, { -26125, 10, -4 }, { -3837, 10, -4 }, { 11033, 10, -4 }, { -3255, 10, -4 }, { 20943, 10, -4 }, { 49119, 10, -4 }, { 45045, 10, -4 }, { -43754, 10, -4 }, { 59141, 10, -4 }, { -41339, 10, -4 }, { -54327, 10, -4 }, { 2953, 10, -3 }, { 13602, 10, -4 }, { -19756, 10, -4 }, { -3004, 10, -3 }, { -34037, 10, -4 } }, y { { -27054, 10, -4 }, { 19852, 10, -4 }, { -6005, 10, -4 }, { -1651, 10, -4 }, { 21289, 10, -4 }, { -175, 10, -3 }, { -3712, 10, -4 }, { -3888, 10, -4 }, { 9475, 10, -4 }, { 8157, 10, -4 }, { 768, 10, -4 }, { -13313, 10, -4 }, { -1558, 10, -3 }, { 9137, 10, -4 }, { -1365, 10, -3 }, { 8157, 10, -4 }, { -2424, 10, -4 }, { -15578, 10, -4 }, { -371, 10, -3 }, { 3148, 10, -3 }, { -7531, 10, -4 }, { 1401, 10, -4 }, { 10043, 10, -4 }, { -22174, 10, -4 }, { 17811, 10, -4 }, { -22658, 10, -4 }, { 16968, 10, -4 }, { -2689, 10, -4 }, { -24819, 10, -4 }, { -3724, 10, -4 }, { 29376, 10, -4 }, { 223, 10, -2 }, { 39835, 10, -4 }, { 33985, 10, -4 }, { 30581, 10, -4 } }, z { { 2211, 10, -4 }, { -6492, 10, -4 }, { -17254, 10, -4 }, { 5022, 10, -4 }, { 9823, 10, -4 }, { 2037, 10, -4 }, { -2182, 10, -4 }, { -5388, 10, -4 }, { 4429, 10, -4 }, { -2829, 10, -4 }, { 18811, 10, -4 }, { -3288, 10, -4 }, { 1567, 10, -4 }, { 1496, 10, -4 }, { -6221, 10, -4 }, { 273, 10, -4 }, { -3832, 10, -4 }, { 467, 10, -3 }, { 402, 10, -3 }, { -6873, 10, -4 }, { 22017, 10, -4 }, { 25658, 10, -4 }, { 19181, 10, -4 }, { -5129, 10, -4 }, { 3311, 10, -4 }, { -10349, 10, -4 }, { -5, 10, -4 }, { -6113, 10, -4 }, { 7587, 10, -4 }, { 6437, 10, -4 }, { 11265, 10, -4 }, { 10572, 10, -4 }, { -9962, 10, -4 }, { 3045, 10, -4 }, { -14394, 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 "03E6723C00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 996029, 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 { 30446, 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 { "10366900 7 18335700576263359018", "10498660 4 18186790358134202973", "10608611 8 18412539916416405392", "10646746 165 18335138648818031292", "11552529 35 17773318048505331667", "12011746 2 18410004430261242725", "12107183 9 17539399934739716474", "12173636 292 18335133155349144639", "12186901 62 18336264557156559469", "12236239 1 17095526197242947047", "12403814 3 18201435900344851879", "12507560 40 18413668006978095716", "12969540 114 18116128062006253823", "13675066 3 18059848476801090746", "14289901 80 18187368735604519386", "14341114 176 18410301315063568520", "14787075 74 17605279690631840817", "15219456 202 18343302578130153190", "15309172 13 16917073282132119007", "15375462 6 18411418431588126710", "15653759 3 18411981368735773786", "17804303 29 18410860957712765575", "1813 80 17167863101214163486", "18186145 218 18272652316316165154", "200 152 17418375791863752010", "20510252 161 18411136901262345825", "20645477 56 18410011039530082864", "20645477 70 17489593321001722430", "21033648 29 18336533954912554737", "21033650 10 17826260431483877660", "22094290 60 18335422365498547551", "221357 26 18342455919864565092", "22182937 141 18198346156691652569", "2297311 6 18336277798377137919", "23175994 123 17489874821035911160", "23402539 116 18412822512986339567", "23493267 7 18340764823730935976", "23557571 272 18410581673269739173", "23559900 14 18411699864053222070", "4028521 119 18186793665279898997", "4214541 1 18410294675080948260", "474 4 16806460282606785964", "5104073 3 18411700976233377362", "5281201 14 18341336621823486636", "6049 1 18341606031857423456", "6287921 2 18121500425648232044", "77779 3 18411140242488328622", "9709674 26 18341336660093726438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38262, 10, -2 }, { 889, 10, -2 }, { 238, 10, -2 }, { 108, 10, -2 }, { 418, 10, -2 }, { 105, 10, -2 }, { 16, 10, -2 }, { -17, 10, -2 }, { -26, 10, -2 }, { -172, 10, -2 }, { -23, 10, -2 }, { 15, 10, -2 }, { 9, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 821171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2124, 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 { 9, 31, 52, 28, 39, 26, 14, 51, 33, 56, 18, 34, 23, 37, 45, 38, 43, 59, 16, 44, 24, 30, 60, 42, 36, 48, 21, 22, 7, 58, 53, 19, 55, 46, 50, 49, 54, 41, 3, 20, 13, 8, 35, 1, 61, 5, 32, 6, 25, 47, 40, 27, 57, 12, 15, 17, 11, 29, 2, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.08", "11 0.3", "12 -0.15", "13 0.19", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.4", "4 -0.48", "5 -0.9", "6 0.12", "7 0.09", "8 0.54", "9 0.1" } }, { 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 5 cation", "1 5 donor", "6 6 9 12 14 15 17 rings", "6 7 10 13 16 18 19 rings" } } }, count { heavy-atom 20, 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 } } }