PC-Compounds ::= { { id { id cid 46948162 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 9, 13, 17, 26, 6, 16, 21, 17, 19, 34, 18, 8, 9, 12, 11, 13, 10, 14, 17, 16, 18, 15, 28, 29, 15, 30, 31, 32, 33, 20, 23, 22, 35, 36, 37, 38, 24, 26, 25, 39, 25, 40, 41, 27, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 586, 10, -3 }, { -17495, 10, -4 }, { -66404, 10, -4 }, { 62497, 10, -4 }, { -18299, 10, -4 }, { 59705, 10, -4 }, { 24161, 10, -4 }, { 28123, 10, -4 }, { 10392, 10, -4 }, { 2536, 10, -4 }, { 4159, 10, -3 }, { 30679, 10, -4 }, { 1667, 10, -3 }, { 9224, 10, -4 }, { 23042, 10, -4 }, { 51983, 10, -4 }, { -11801, 10, -4 }, { 46921, 10, -4 }, { -32099, 10, -4 }, { -36643, 10, -4 }, { 75699, 10, -4 }, { -50233, 10, -4 }, { -41145, 10, -4 }, { -5928, 10, -3 }, { -54736, 10, -4 }, { -54978, 10, -4 }, { -45967, 10, -4 }, { 41406, 10, -4 }, { 14581, 10, -4 }, { 3715, 10, -4 }, { 27963, 10, -4 }, { 52813, 10, -4 }, { 42097, 10, -4 }, { -12567, 10, -4 }, { -29496, 10, -4 }, { 77712, 10, -4 }, { 82905, 10, -4 }, { 76131, 10, -4 }, { -38401, 10, -4 }, { -699, 10, -2 }, { -61788, 10, -4 }, { -40042, 10, -4 }, { -39423, 10, -4 }, { -52193, 10, -4 } }, y { { 3225, 10, -4 }, { -30744, 10, -4 }, { 26358, 10, -4 }, { 14083, 10, -4 }, { -8017, 10, -4 }, { 2282, 10, -3 }, { -8614, 10, -4 }, { 4681, 10, -4 }, { -8991, 10, -4 }, { -20343, 10, -4 }, { 9874, 10, -4 }, { -20355, 10, -4 }, { 11431, 10, -4 }, { -31903, 10, -4 }, { -31936, 10, -4 }, { 6098, 10, -4 }, { -20245, 10, -4 }, { 20201, 10, -4 }, { -4995, 10, -4 }, { 7903, 10, -4 }, { 13837, 10, -4 }, { 10875, 10, -4 }, { -14921, 10, -4 }, { 95, 10, -3 }, { -11948, 10, -4 }, { 2432, 10, -3 }, { 36356, 10, -4 }, { -2073, 10, -3 }, { 21585, 10, -4 }, { -41126, 10, -4 }, { -41085, 10, -4 }, { -1296, 10, -4 }, { 25968, 10, -4 }, { -162, 10, -4 }, { 15508, 10, -4 }, { 23651, 10, -4 }, { 11587, 10, -4 }, { 6142, 10, -4 }, { -25119, 10, -4 }, { 3088, 10, -4 }, { -19667, 10, -4 }, { 38445, 10, -4 }, { 34566, 10, -4 }, { 45035, 10, -4 } }, z { { 5437, 10, -4 }, { 5163, 10, -4 }, { -8746, 10, -4 }, { -2796, 10, -4 }, { -626, 10, -4 }, { 7027, 10, -4 }, { -504, 10, -4 }, { 2519, 10, -4 }, { 1443, 10, -4 }, { -47, 10, -3 }, { 1926, 10, -4 }, { -4664, 10, -4 }, { 6057, 10, -4 }, { -4605, 10, -4 }, { -6671, 10, -4 }, { -6223, 10, -4 }, { 1688, 10, -4 }, { 9871, 10, -4 }, { 413, 10, -4 }, { -2336, 10, -4 }, { -8625, 10, -4 }, { -1314, 10, -4 }, { 4182, 10, -4 }, { 2458, 10, -4 }, { 5206, 10, -4 }, { -4178, 10, -4 }, { -1633, 10, -4 }, { -6252, 10, -4 }, { 9116, 10, -4 }, { -6331, 10, -4 }, { -9872, 10, -4 }, { -14071, 10, -4 }, { 17641, 10, -4 }, { -3618, 10, -4 }, { -5388, 10, -4 }, { -12992, 10, -4 }, { -722, 10, -4 }, { -16371, 10, -4 }, { 6469, 10, -4 }, { 3348, 10, -4 }, { 8151, 10, -4 }, { -10573, 10, -4 }, { 6941, 10, -4 }, { 742, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5F4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 678227, 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 { 45776, 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 { "10 15 18186805773225346825", "10050765 1 18410855468903888542", "10369192 42 18409449232354591076", "10411042 1 17692534412604958550", "10816530 90 18338237047369526118", "10835480 77 18410570644316300061", "11497681 19 17845370124101252127", "12107183 9 18189037721526461338", "12293681 160 17846785126181487394", "12403259 415 18336836303630524107", "12422481 6 17676201373304903636", "12633257 1 15864077589286373783", "12769317 202 18201994434650029864", "13402501 40 18411981394421538953", "13540713 4 18336846216162433499", "14790565 3 18193840564373153108", "14931854 50 18060134293906004209", "15081414 286 18343313547534779593", "15183329 4 16343988004925047116", "15196674 1 18410573947077234587", "15927050 60 18339360876928877014", "15961568 22 18187365424158958549", "18608769 82 18267870652417770803", "19053607 189 18339629054048075193", "19611394 137 17752780292500894283", "20554085 129 17846200182280772466", "21033648 144 18342748416397679539", "21033648 29 17968106274778341347", "21279426 13 18272099279585216950", "21756936 100 18340479066703681079", "21859007 373 18270671074253105920", "22393880 68 17631723984382403446", "23559900 14 18124311598003103483", "23569914 152 17125095148637137804", "2747138 104 18115326578328471971", "2838139 119 18341607165929061286", "293599 30 18341051917005105794", "335352 9 18270967946956013198", "3411729 13 18334573517164031858", "4058900 60 18334864896224472978", "4073 2 18186526496902905971", "5104073 3 18188213100742986347", "5265222 85 18122634009799758340", "552612 73 18261673662858911406", "59521270 166 18336267921292443300", "59755656 215 18341619217939551300", "7288768 16 18113898260725317203", "7808743 9 18408880776252952851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 1766, 10, -2 }, { 397, 10, -2 }, { 82, 10, -2 }, { 207, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -1695, 10, -2 }, { 214, 10, -2 }, { -148, 10, -2 }, { 41, 10, -2 }, { 33, 10, -2 }, { -14, 10, -2 }, { 182, 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 { 1164438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 10, 39, 26, 43, 19, 8, 15, 13, 28, 25, 38, 24, 54, 62, 5, 50, 40, 42, 27, 61, 21, 51, 23, 55, 57, 46, 6, 12, 17, 29, 18, 49, 59, 45, 48, 22, 31, 58, 52, 7, 35, 3, 53, 34, 14, 56, 47, 9, 41, 37, 36, 16, 4, 30, 60, 11, 32, 33, 20, 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 { "35", "1 -0.28", "10 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.3", "17 0.54", "18 0.14", "19 0.12", "2 -0.57", "20 -0.15", "21 0.26", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.42", "27 0.06", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "39 0.15", "4 0.31", "40 0.15", "41 0.15", "5 -0.55", "6 -0.71", "9 0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 13 rings", "5 4 6 11 16 18 rings", "6 19 20 22 23 24 25 rings", "6 7 9 10 12 14 15 rings" } } }, count { heavy-atom 27, 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 4 } } }