PC-Compounds ::= { { id { id cid 394386 }, 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 }, element { cl, s, s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 18, 19, 19, 22, 22, 24, 24, 24 }, aid2 { 21, 13, 17, 23, 24, 11, 28, 18, 22, 20, 22, 11, 12, 13, 13, 14, 17, 23, 21, 23, 15, 25, 14, 16, 19, 17, 21, 18, 26, 20, 20, 27, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 7, bottom 15, below 25, 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, 32, 33 }, conformers { { x { { -2356, 10, -3 }, { -15007, 10, -4 }, { -61497, 10, -4 }, { -4496, 10, -4 }, { 49491, 10, -4 }, { 57416, 10, -4 }, { 4071, 10, -4 }, { 11566, 10, -4 }, { -37306, 10, -4 }, { -40634, 10, -4 }, { -5153, 10, -4 }, { 17611, 10, -4 }, { 101, 10, -3 }, { 22021, 10, -4 }, { -19124, 10, -4 }, { 2618, 10, -3 }, { -24501, 10, -4 }, { 39458, 10, -4 }, { 35627, 10, -4 }, { 43995, 10, -4 }, { -27835, 10, -4 }, { 60812, 10, -4 }, { -44655, 10, -4 }, { -65489, 10, -4 }, { -1232, 10, -4 }, { 22688, 10, -4 }, { 39331, 10, -4 }, { 4452, 10, -4 }, { 68258, 10, -4 }, { 65232, 10, -4 }, { -63763, 10, -4 }, { -59471, 10, -4 }, { -76042, 10, -4 } }, y { { 33066, 10, -4 }, { -21115, 10, -4 }, { -1328, 10, -4 }, { 1189, 10, -3 }, { 16706, 10, -4 }, { -5834, 10, -4 }, { -1776, 10, -4 }, { -22571, 10, -4 }, { -9095, 10, -4 }, { 14507, 10, -4 }, { 9174, 10, -4 }, { -529, 10, -4 }, { -15105, 10, -4 }, { -13726, 10, -4 }, { 6122, 10, -4 }, { 10556, 10, -4 }, { -6686, 10, -4 }, { 753, 10, -3 }, { -16366, 10, -4 }, { -5348, 10, -4 }, { 16362, 10, -4 }, { 8166, 10, -4 }, { 1701, 10, -4 }, { -16303, 10, -4 }, { 17798, 10, -4 }, { 20713, 10, -4 }, { -26464, 10, -4 }, { 15138, 10, -4 }, { 9745, 10, -4 }, { 10987, 10, -4 }, { -14666, 10, -4 }, { -24757, 10, -4 }, { -18748, 10, -4 } }, z { { -1073, 10, -4 }, { 5968, 10, -4 }, { -10288, 10, -4 }, { 20461, 10, -4 }, { -2656, 10, -4 }, { -5624, 10, -4 }, { 3818, 10, -4 }, { 1163, 10, -4 }, { -2111, 10, -4 }, { -5248, 10, -4 }, { 6498, 10, -4 }, { 1562, 10, -4 }, { 3448, 10, -4 }, { -92, 10, -4 }, { 205, 10, -3 }, { 903, 10, -4 }, { 1579, 10, -4 }, { -1596, 10, -4 }, { -2617, 10, -4 }, { -329, 10, -3 }, { -1446, 10, -4 }, { -5218, 10, -4 }, { -536, 10, -3 }, { -831, 10, -4 }, { 1002, 10, -4 }, { 2254, 10, -4 }, { -394, 10, -3 }, { 22458, 10, -4 }, { 2668, 10, -4 }, { -14843, 10, -4 }, { 9841, 10, -4 }, { -427, 10, -3 }, { -2316, 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 "0006049200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514497, 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 { 66346, 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 18187920613190702877", "10595046 47 18409448055227427260", "10670039 82 18188504488551760476", "11089746 13 13623532376470131855", "11578080 2 13119152359461956542", "12107183 9 17543344960853510432", "12166972 35 17749391489931099453", "12236239 1 18130790035860131676", "12403260 363 18263356989248956810", "12670546 177 18201718431482636262", "12788726 201 18337102389665443825", "13533116 47 16371274542294657432", "13583140 156 16805329902679840264", "14528608 73 18409729556290388028", "14767858 380 18411131468065205399", "14787075 74 18413106160931587211", "14790565 3 17620194231457365361", "14931854 50 18412261709735851164", "15142383 8 12967138189605265459", "15183329 4 18335704901991725750", "15196674 1 18338235968409120351", "15420108 30 16182426522701934906", "15527383 91 9223228546661869862", "173720 79 17968361412477575106", "17492 89 18197497324824498423", "1813 80 13901902306668921626", "18335252 98 18261397784335993355", "18608769 82 18336266864124177459", "200 152 17917712387700282274", "21267235 1 18341619217348999815", "21403212 168 9006789674518535813", "21521721 280 18201441440678714027", "21637258 2 15410886371375717877", "221357 26 18272086093339344196", "22393880 68 18267304231713406268", "23352939 185 18273216413284713977", "23402539 116 18409163324623198021", "23402655 69 18342175536094189398", "23522609 53 17915485928727192993", "23559900 14 18340480187669286648", "23569917 315 18411140200130590778", "23622692 88 9727633916851191361", "283562 15 18336828598654153361", "3004659 81 18408884010674699218", "335352 9 18408045105373668022", "34797466 226 17775292694279385820", "350125 39 18412545388642791969", "3545911 37 18335422382710201750", "4258327 124 16661509443860294262", "4325135 7 18412544318852777783", "474 4 17530973488040947508", "5104073 3 18335985259590956218", "5207 217 18114180860824813823", "59755656 215 18408323293524166302", "59755656 520 17240757419649532443", "6328613 192 18270119003763191769", "9709674 26 18340494356803403718", "9981440 41 18260548913719026354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46595, 10, -2 }, { 1379, 10, -2 }, { 25, 10, -1 }, { 9, 10, -1 }, { 38, 10, -2 }, { 85, 10, -2 }, { -22, 10, -2 }, { -34, 10, -2 }, { 487, 10, -2 }, { 124, 10, -2 }, { -15, 10, -2 }, { 31, 10, -2 }, { 13, 10, -2 }, { 7, 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 { 1019972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 26, 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 "2010.05.05" }, value ivec { 1, 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 { "27", "1 -0.18", "10 -0.62", "11 0.68", "12 -0.15", "13 0.24", "14 0.23", "15 -0.14", "16 -0.15", "17 0.41", "18 0.08", "19 -0.15", "2 -0.16", "20 0.08", "21 0.49", "22 0.56", "23 0.72", "24 0.23", "26 0.15", "27 0.15", "28 0.4", "3 -0.33", "4 -0.68", "5 -0.36", "6 -0.36", "7 0.05", "8 -0.57", "9 -0.62" } }, { 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 { 2, 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 { "13", "1 10 acceptor", "1 24 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 7 8 13 cation", "3 9 10 23 cation", "5 5 6 18 20 22 rings", "5 7 8 12 13 14 rings", "6 12 14 16 18 19 20 rings", "6 2 7 11 13 15 17 rings", "6 9 10 15 17 21 23 rings" } } }, count { heavy-atom 24, 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 1 } } }