PC-Compounds ::= { { id { id cid 2137230 }, 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 }, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 32, 19, 33, 30, 34, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 35, 17, 36, 37, 16, 18, 38, 19, 39, 20, 21, 23, 24, 19, 22, 40, 26, 41, 25, 29, 27, 42, 28, 43, 26, 31, 44, 30, 45, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 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 }, conformers { { x { { 51193, 10, -4 }, { 42164, 10, -4 }, { 22871, 10, -4 }, { 5522, 10, -4 }, { -963, 10, -3 }, { -23815, 10, -4 }, { 15112, 10, -4 }, { 10861, 10, -4 }, { -12711, 10, -4 }, { -3422, 10, -4 }, { -7916, 10, -4 }, { 1017, 10, -3 }, { -25501, 10, -4 }, { 28884, 10, -4 }, { 19822, 10, -4 }, { -3843, 10, -3 }, { 1355, 10, -3 }, { 37903, 10, -4 }, { 3339, 10, -3 }, { -39256, 10, -4 }, { -50168, 10, -4 }, { -51591, 10, -4 }, { 488, 10, -3 }, { 25311, 10, -4 }, { -63215, 10, -4 }, { -62503, 10, -4 }, { 8023, 10, -4 }, { 28456, 10, -4 }, { -52106, 10, -4 }, { 19811, 10, -4 }, { -76536, 10, -4 }, { 58914, 10, -4 }, { 44884, 10, -4 }, { 35078, 10, -4 }, { -14352, 10, -4 }, { 2119, 10, -4 }, { 18288, 10, -4 }, { 33071, 10, -4 }, { 16352, 10, -4 }, { -30428, 10, -4 }, { -49832, 10, -4 }, { -4516, 10, -4 }, { 32112, 10, -4 }, { -71461, 10, -4 }, { 1222, 10, -4 }, { 37767, 10, -4 }, { -42132, 10, -4 }, { -56328, 10, -4 }, { -58121, 10, -4 }, { -78799, 10, -4 }, { -76767, 10, -4 }, { -8461, 10, -3 }, { 58639, 10, -4 }, { 55236, 10, -4 }, { 69274, 10, -4 }, { 52094, 10, -4 }, { 49229, 10, -4 }, { 3574, 10, -3 }, { 43767, 10, -4 }, { 35911, 10, -4 }, { 34971, 10, -4 } }, y { { 16412, 10, -4 }, { 38084, 10, -4 }, { -5503, 10, -3 }, { -46, 10, -4 }, { 3148, 10, -3 }, { 2825, 10, -3 }, { 9376, 10, -4 }, { 20574, 10, -4 }, { 11819, 10, -4 }, { 21967, 10, -4 }, { 1715, 10, -4 }, { -11393, 10, -4 }, { 1686, 10, -3 }, { 8301, 10, -4 }, { 30166, 10, -4 }, { 10321, 10, -4 }, { -23022, 10, -4 }, { 17877, 10, -4 }, { 28761, 10, -4 }, { -3627, 10, -4 }, { 17927, 10, -4 }, { -9856, 10, -4 }, { -26548, 10, -4 }, { -30091, 10, -4 }, { -2194, 10, -4 }, { 11698, 10, -4 }, { -37336, 10, -4 }, { -40877, 10, -4 }, { -24743, 10, -4 }, { -445, 10, -2 }, { -8635, 10, -4 }, { 9003, 10, -4 }, { 49223, 10, -4 }, { -61919, 10, -4 }, { -5802, 10, -4 }, { -14739, 10, -4 }, { -8763, 10, -4 }, { 22, 10, -4 }, { 38669, 10, -4 }, { -9831, 10, -4 }, { 28769, 10, -4 }, { -21497, 10, -4 }, { -27361, 10, -4 }, { 17819, 10, -4 }, { -40154, 10, -4 }, { -46004, 10, -4 }, { -29226, 10, -4 }, { -27775, 10, -4 }, { -28979, 10, -4 }, { -15496, 10, -4 }, { -14109, 10, -4 }, { -1238, 10, -4 }, { 13797, 10, -4 }, { -1283, 10, -4 }, { 8771, 10, -4 }, { 55702, 10, -4 }, { 45883, 10, -4 }, { 54944, 10, -4 }, { -554, 10, -2 }, { -69986, 10, -4 }, { -66615, 10, -4 } }, z { { 6668, 10, -4 }, { -8096, 10, -4 }, { -14629, 10, -4 }, { 10874, 10, -4 }, { -10577, 10, -4 }, { -10534, 10, -4 }, { 6232, 10, -4 }, { -1373, 10, -4 }, { 614, 10, -4 }, { -4158, 10, -4 }, { 7824, 10, -4 }, { 18805, 10, -4 }, { -4224, 10, -4 }, { 8773, 10, -4 }, { -6164, 10, -4 }, { -2216, 10, -4 }, { 9895, 10, -4 }, { 3985, 10, -4 }, { -3447, 10, -4 }, { -1155, 10, -4 }, { -1345, 10, -4 }, { 745, 10, -4 }, { -365, 10, -4 }, { 12032, 10, -4 }, { 1599, 10, -4 }, { 553, 10, -4 }, { -8631, 10, -4 }, { 3765, 10, -4 }, { 1817, 10, -4 }, { -6565, 10, -4 }, { 3627, 10, -4 }, { -2752, 10, -4 }, { 388, 10, -4 }, { -11963, 10, -4 }, { 12211, 10, -4 }, { 25511, 10, -4 }, { 25679, 10, -4 }, { 14406, 10, -4 }, { -11974, 10, -4 }, { -2315, 10, -4 }, { -2091, 10, -4 }, { -2202, 10, -4 }, { 20053, 10, -4 }, { 1206, 10, -4 }, { -16624, 10, -4 }, { 5925, 10, -4 }, { 1129, 10, -4 }, { 11453, 10, -4 }, { -629, 10, -3 }, { -46, 10, -2 }, { 13106, 10, -4 }, { 3969, 10, -4 }, { -12588, 10, -4 }, { -3481, 10, -4 }, { 735, 10, -4 }, { -4672, 10, -4 }, { 9863, 10, -4 }, { 2253, 10, -4 }, { -13369, 10, -4 }, { -1932, 10, -3 }, { -2068, 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 "00209C8E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1608566, 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 { 57166, 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 { "10010297 198 18342733031735200735", "10050765 1 18264204717653153997", "10319688 140 18412266108283840087", "10906281 52 17894925061192692953", "11014199 57 17907858401352286888", "11135926 11 18337381734501736901", "11181472 205 18340205195106844549", "11421498 54 18131074826958381705", "11488393 25 18338528447261414138", "11513181 2 18413385450029141479", "11578080 2 16300331788443631661", "11719270 70 18338229461818770001", "11963148 33 18188200009535611603", "12788726 201 17543899565980907074", "1361 2 18263081174701934768", "13692114 37 18195516219603247739", "13757389 114 17617387615660991438", "14028597 1 17775015578420278561", "14040221 310 17048521242418100388", "14705955 166 10085428057768906596", "14790565 3 18192993939987385249", "15297060 5 18126856116784921321", "17909252 39 18339926987439119010", "18681886 176 18191017000864202752", "19311894 1 16899613316762171935", "19319366 153 18201431523377791629", "1979834 28 18341316830234385483", "20028762 73 18337670914154046880", "20771845 140 18341321297079377585", "20775438 99 17397219921061795445", "21133410 32 16303790911896655835", "21197605 99 18188493613530971539", "21344244 181 18269009737726187972", "21344244 246 18340212873985909718", "2260408 40 17844238523843801851", "23559900 14 18193550070038791957", "25019877 29 18262799717116253164", "255183 451 18125720084913447415", "38695281 34 18338516459907022027", "4017518 198 18267595766141788932", "4280585 95 17760358903606866562", "4461854 278 17905062691682301059", "46194498 28 18265046938573739435", "5265222 85 18193847165648404908", "59755656 215 18187365432484687361", "6669772 16 18341337785854472244", "6700243 42 16763967108910370054", "9658208 31 17981885556066376464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 1375, 10, -2 }, { 779, 10, -2 }, { 112, 10, -2 }, { 2227, 10, -2 }, { 949, 10, -2 }, { 13, 10, -2 }, { -306, 10, -2 }, { 13, 10, -2 }, { -1438, 10, -2 }, { -346, 10, -2 }, { -72, 10, -2 }, { 68, 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 { 1473165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 18, 11, 26, 32, 8, 9, 16, 31, 25, 23, 15, 7, 30, 24, 29, 10, 34, 3, 21, 6, 27, 28, 4, 5, 20, 22, 12, 2, 13, 19, 17, 14 } } } } }, 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 -0.36", "10 0.35", "11 -0.05", "12 0.51", "13 0.35", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.14", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.36", "30 0.08", "31 0.14", "32 0.28", "33 0.28", "34 0.28", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.45", "6 -0.45", "7 0.1", "8 0.09", "9 0.03" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 9 10 13 rings", "6 16 20 21 22 25 26 rings", "6 17 23 24 27 28 30 rings", "6 4 7 8 9 10 11 rings", "6 7 8 14 15 18 19 rings" } } }, count { heavy-atom 34, 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 } } }