PC-Compounds ::= { { id { id cid 6904877 }, 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 }, element { s, s, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16 }, aid2 { 7, 8, 15, 16, 5, 6, 7, 7, 10, 12, 8, 9, 17, 18, 19, 20, 13, 21, 22, 12, 14, 15, 23, 24, 25, 26, 16, 27, 28, 29 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 12, rtop 11, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { -35212, 10, -4 }, { 4866, 10, -3 }, { -10166, 10, -4 }, { -19153, 10, -4 }, { 2523, 10, -4 }, { -14836, 10, -4 }, { -19803, 10, -4 }, { -278, 10, -2 }, { -5974, 10, -4 }, { -31631, 10, -4 }, { 24626, 10, -4 }, { 10421, 10, -4 }, { -29528, 10, -4 }, { 30895, 10, -4 }, { 32791, 10, -4 }, { 44187, 10, -4 }, { -33288, 10, -4 }, { -1839, 10, -4 }, { 2318, 10, -4 }, { -11404, 10, -4 }, { -34841, 10, -4 }, { -39628, 10, -4 }, { 6861, 10, -4 }, { -38763, 10, -4 }, { -26422, 10, -4 }, { -21729, 10, -4 }, { 26211, 10, -4 }, { 30462, 10, -4 }, { 51487, 10, -4 } }, y { { -5572, 10, -4 }, { 6874, 10, -4 }, { -7646, 10, -4 }, { 14992, 10, -4 }, { -4546, 10, -4 }, { -20654, 10, -4 }, { 2177, 10, -4 }, { -21352, 10, -4 }, { -32568, 10, -4 }, { 21953, 10, -4 }, { 941, 10, -4 }, { -2542, 10, -4 }, { 3684, 10, -3 }, { 2411, 10, -4 }, { 3007, 10, -4 }, { 5685, 10, -4 }, { -30419, 10, -4 }, { -33006, 10, -4 }, { -32128, 10, -4 }, { -41909, 10, -4 }, { 20506, 10, -4 }, { 19074, 10, -4 }, { -3341, 10, -4 }, { 42332, 10, -4 }, { 3911, 10, -3 }, { 40559, 10, -4 }, { 1206, 10, -4 }, { 2493, 10, -4 }, { 7434, 10, -4 } }, z { { -3947, 10, -4 }, { -7537, 10, -4 }, { 2615, 10, -4 }, { 1849, 10, -4 }, { 6229, 10, -4 }, { 431, 10, -4 }, { 738, 10, -4 }, { -3092, 10, -4 }, { 1946, 10, -4 }, { -1004, 10, -4 }, { -2011, 10, -4 }, { -3813, 10, -4 }, { 85, 10, -3 }, { 10476, 10, -4 }, { -1268, 10, -3 }, { 895, 10, -3 }, { -5216, 10, -4 }, { 12074, 10, -4 }, { -5187, 10, -4 }, { 164, 10, -4 }, { -11394, 10, -4 }, { 5933, 10, -4 }, { -14263, 10, -4 }, { -1234, 10, -4 }, { 11104, 10, -4 }, { -5879, 10, -4 }, { 20161, 10, -4 }, { -23227, 10, -4 }, { 16728, 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 "00695C2D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 392136, 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 { "11833330 49 18265608965224840345", "12107183 9 17974558110194157242", "12173636 292 18411132515794658247", "12236239 1 17676480683285767450", "12390115 104 18128551383559037969", "12500047 106 18413108342869776110", "12788726 201 18189335830347026123", "13140716 1 18047757284526708243", "14123255 52 18194401091711954665", "14142880 1 18186798046373673877", "14739800 52 18192701475112887936", "15042514 8 18264212589811334059", "15961568 22 17979064213603870792", "16752209 62 18410564111101083931", "17134986 127 17977668602392167301", "1741750 31 18339923701704695889", "17834072 32 18337676312717500148", "18186145 218 17846223224104815272", "18785283 64 17759532062514787851", "20279233 1 17774729774364484974", "20510252 161 18343022194359894737", "20645477 56 18342747307583551496", "20645477 70 16630256840048823918", "20671657 1 17762902065653901615", "21065201 7 18342739637441945226", "212916 134 18268694053023624344", "21426921 1 18411140276663301342", "21524375 3 18116993291336090801", "22182937 141 18201444640524840809", "2306618 200 18201448003394030179", "23366157 5 17899415286033583691", "23402539 116 18341040930352318383", "23557571 272 18273221919379929028", "23558518 356 18261675874530445123", "23559900 14 18129946676989250510", "23598291 2 17967806125009716122", "3071541 12 17762902057058926063", "3268164 11 18272362096648994021", "474 4 16735523155521640196", "559249 180 18338796707325335366", "573450 72 18334282181010585234", "6049 1 17846222219319948920", "7615 1 17822290240692621860", "81228 2 18269003140360924547", "84936 182 17767679456282552401", "9709674 26 18343026631288581926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32203, 10, -2 }, { 869, 10, -2 }, { 327, 10, -2 }, { 94, 10, -2 }, { 885, 10, -2 }, { 95, 10, -2 }, { -4, 10, -2 }, { 377, 10, -2 }, { -8, 10, -1 }, { -544, 10, -2 }, { 17, 10, -2 }, { 94, 10, -2 }, { 5, 10, -2 }, { -22, 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 { 645216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1934, 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 { 2, 6, 13, 8, 11, 9, 7, 3, 10, 4, 5, 12, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.24", "10 0.25", "11 -0.09", "12 0.48", "14 -0.15", "15 -0.11", "16 -0.11", "17 0.15", "2 -0.08", "23 0.06", "27 0.15", "28 0.15", "29 0.15", "3 -0.11", "4 -0.7", "5 -0.49", "6 -0.04", "7 0.64", "8 -0.05", "9 0.14" } }, { 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 { 3, 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 5 acceptor", "3 3 4 7 cation", "5 1 3 6 7 8 rings", "5 2 11 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }