PC-Compounds ::= { { id { id cid 26888668 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 2, 3, 7, 19, 21, 23, 30, 12, 13, 21, 23, 25, 17, 23, 50, 27, 28, 56, 29, 30, 58, 14, 37, 38, 15, 39, 40, 16, 41, 42, 16, 43, 44, 45, 46, 18, 21, 47, 20, 48, 49, 24, 26, 22, 28, 27, 32, 29, 51, 30, 52, 53, 31, 54, 34, 55, 33, 33, 59, 35, 57, 60, 36, 61, 36, 62, 63 }, order { double, double, single, single, double, double, double, 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, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 17, above 9, top 21, bottom 18, below 47, parity counterclockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -47343, 10, -4 }, { -61478, 10, -4 }, { -3741, 10, -3 }, { 27729, 10, -4 }, { 17343, 10, -4 }, { -3609, 10, -4 }, { -4394, 10, -3 }, { 19094, 10, -4 }, { 34812, 10, -4 }, { 65316, 10, -4 }, { -16009, 10, -4 }, { -29477, 10, -4 }, { -52368, 10, -4 }, { -27594, 10, -4 }, { -50803, 10, -4 }, { -36168, 10, -4 }, { 3916, 10, -3 }, { 39731, 10, -4 }, { -44148, 10, -4 }, { 47968, 10, -4 }, { 28189, 10, -4 }, { 43012, 10, -4 }, { 23005, 10, -4 }, { -31342, 10, -4 }, { 7373, 10, -4 }, { -54429, 10, -4 }, { 54099, 10, -4 }, { 6171, 10, -3 }, { -28818, 10, -4 }, { -4491, 10, -4 }, { -51905, 10, -4 }, { 30118, 10, -4 }, { -39099, 10, -4 }, { 52933, 10, -4 }, { 28798, 10, -4 }, { 40043, 10, -4 }, { -23598, 10, -4 }, { -25761, 10, -4 }, { -49334, 10, -4 }, { -62913, 10, -4 }, { -17039, 10, -4 }, { -30334, 10, -4 }, { -54774, 10, -4 }, { -56683, 10, -4 }, { -32536, 10, -4 }, { -35235, 10, -4 }, { 48674, 10, -4 }, { 44289, 10, -4 }, { 29654, 10, -4 }, { 39957, 10, -4 }, { -23737, 10, -4 }, { 9119, 10, -4 }, { 5075, 10, -4 }, { -64475, 10, -4 }, { 69254, 10, -4 }, { 74831, 10, -4 }, { 21234, 10, -4 }, { -14991, 10, -4 }, { -59909, 10, -4 }, { -37276, 10, -4 }, { 61681, 10, -4 }, { 18877, 10, -4 }, { 38787, 10, -4 } }, y { { 3266, 10, -4 }, { 2399, 10, -4 }, { 109, 10, -4 }, { -9096, 10, -4 }, { -4647, 10, -3 }, { -16641, 10, -4 }, { 1876, 10, -3 }, { -28316, 10, -4 }, { -31069, 10, -4 }, { 16222, 10, -4 }, { -24825, 10, -4 }, { 21684, 10, -4 }, { 22773, 10, -4 }, { 36628, 10, -4 }, { 3773, 10, -3 }, { 41506, 10, -4 }, { -19243, 10, -4 }, { -711, 10, -3 }, { -677, 10, -3 }, { 4031, 10, -4 }, { -17981, 10, -4 }, { 15808, 10, -4 }, { -36431, 10, -4 }, { -1184, 10, -3 }, { -30332, 10, -4 }, { -9621, 10, -4 }, { 23282, 10, -4 }, { 4574, 10, -4 }, { -19758, 10, -4 }, { -23061, 10, -4 }, { -17543, 10, -4 }, { 20841, 10, -4 }, { -2261, 10, -3 }, { 35589, 10, -4 }, { 33137, 10, -4 }, { 4038, 10, -3 }, { 18848, 10, -4 }, { 16093, 10, -4 }, { 17333, 10, -4 }, { 20668, 10, -4 }, { 38763, 10, -4 }, { 42166, 10, -4 }, { 43331, 10, -4 }, { 40646, 10, -4 }, { 37067, 10, -4 }, { 52374, 10, -4 }, { -21573, 10, -4 }, { -9846, 10, -4 }, { -3476, 10, -4 }, { -35316, 10, -4 }, { -9295, 10, -4 }, { -26445, 10, -4 }, { -41027, 10, -4 }, { -5775, 10, -4 }, { -2272, 10, -4 }, { 19213, 10, -4 }, { 15343, 10, -4 }, { -30503, 10, -4 }, { -19759, 10, -4 }, { -28765, 10, -4 }, { 41235, 10, -4 }, { 37067, 10, -4 }, { 49909, 10, -4 } }, z { { 16124, 10, -4 }, { 19077, 10, -4 }, { 26157, 10, -4 }, { -13994, 10, -4 }, { 10809, 10, -4 }, { 458, 10, -3 }, { 9628, 10, -4 }, { -39, 10, -2 }, { 11869, 10, -4 }, { 1386, 10, -4 }, { -13676, 10, -4 }, { 7371, 10, -4 }, { -2021, 10, -4 }, { 4975, 10, -4 }, { -4559, 10, -4 }, { -667, 10, -3 }, { 4877, 10, -4 }, { 13923, 10, -4 }, { 196, 10, -3 }, { 7951, 10, -4 }, { -5587, 10, -4 }, { 1686, 10, -4 }, { 6682, 10, -4 }, { -255, 10, -4 }, { -11903, 10, -4 }, { -7026, 10, -4 }, { -2341, 10, -4 }, { 7612, 10, -4 }, { -11458, 10, -4 }, { -5835, 10, -4 }, { -18228, 10, -4 }, { -952, 10, -4 }, { -20445, 10, -4 }, { -8901, 10, -4 }, { -7506, 10, -4 }, { -11411, 10, -4 }, { 16156, 10, -4 }, { -1279, 10, -4 }, { -11023, 10, -4 }, { 26, 10, -4 }, { 2951, 10, -4 }, { 14042, 10, -4 }, { 4001, 10, -4 }, { -13333, 10, -4 }, { -16019, 10, -4 }, { -7684, 10, -4 }, { -1, 10, -3 }, { 23536, 10, -4 }, { 16308, 10, -4 }, { 19522, 10, -4 }, { 6973, 10, -4 }, { -2199, 10, -3 }, { -12384, 10, -4 }, { -5518, 10, -4 }, { 11234, 10, -4 }, { -245, 10, -4 }, { 2023, 10, -4 }, { -22064, 10, -4 }, { -25227, 10, -4 }, { -29217, 10, -4 }, { -11944, 10, -4 }, { -9566, 10, -4 }, { -16489, 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 "019A49DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 608412, 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 { 71159, 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 { "100830 2 18341623649713467168", "10670039 82 18131068294317846162", "11101153 10 18411131455481107039", "11434127 23 17387425738012391960", "13627167 48 18270695219767518212", "14784336 7 17620742221442972807", "14790565 3 18337673135010575284", "14849402 71 18335421249630717554", "15001296 14 18195245739969862768", "15250474 111 18411693313774798365", "15320291 9 17764307241225166456", "15347590 135 18044663229179979443", "15406563 185 17844258538877236372", "15513586 35 18341904030184992283", "16112460 7 18263920111513078140", "17627616 140 18411984676003328389", "22122407 14 18333730221319356971", "23559900 14 16916225434055829183", "245318 6 18042693990636323580", "338550 245 18410577292793727596", "373842 8 18265331716396248257", "437795 96 18044932376967411149", "50080093 196 18408603660330366336", "6036956 94 18263927799225262389", "6371009 1 18266443473138945204", "6608658 132 17985817370765355135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69046, 10, -2 }, { 1668, 10, -2 }, { 649, 10, -2 }, { 166, 10, -2 }, { 165, 10, -2 }, { 19, 10, -1 }, { 28, 10, -2 }, { 1059, 10, -2 }, { 152, 10, -2 }, { 17, 10, -1 }, { -134, 10, -2 }, { -181, 10, -2 }, { -61, 10, -2 }, { -34, 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 { 1487929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 59, 98, 11, 62, 99, 136, 120, 12, 129, 33, 54, 28, 132, 113, 32, 137, 109, 90, 71, 41, 115, 76, 133, 111, 24, 72, 19, 125, 130, 84, 17, 75, 15, 77, 89, 93, 128, 126, 56, 65, 103, 123, 63, 79, 10, 96, 25, 42, 22, 121, 9, 7, 105, 36, 44, 88, 61, 106, 97, 127, 116, 87, 81, 74, 118, 100, 95, 119, 122, 104, 86, 108, 114, 124, 48, 21, 101, 18, 64, 4, 80, 38, 55, 52, 78, 13, 73, 53, 60, 26, 110, 43, 16, 139, 134, 67, 45, 131, 14, 58, 117, 50, 57, 27, 35, 37, 40, 92, 70, 51, 5, 107, 68, 91, 20, 8, 135, 66, 83, 85, 34, 2, 102, 30, 46, 39, 94, 69, 82, 31, 47, 23, 112, 29, 6, 49, 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 { "44", "1 1.45", "10 0.03", "11 -0.55", "12 0.36", "13 0.36", "17 0.36", "18 0.18", "19 -0.01", "2 -0.65", "20 -0.18", "21 0.57", "23 0.69", "24 -0.15", "25 0.36", "26 -0.15", "27 -0.15", "28 -0.3", "29 0.12", "3 -0.65", "30 0.57", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "5 -0.57", "50 0.37", "51 0.15", "54 0.15", "55 0.15", "56 0.27", "57 0.15", "58 0.37", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.85", "8 -0.42", "9 -0.73" } }, { 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 { 98, 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 { "14", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 10 20 22 27 28 rings", "5 8 9 17 21 23 rings", "6 19 24 26 29 31 33 rings", "6 22 27 32 34 35 36 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }