PC-Compounds ::= { { id { id cid 17582453 }, 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 }, element { s, o, o, 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, 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, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 4, 5, 17, 19, 15, 18, 16, 30, 33, 13, 14, 15, 16, 43, 44, 17, 18, 11, 12, 16, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 20, 21, 22, 23, 45, 24, 46, 25, 47, 27, 48, 26, 49, 26, 50, 51, 28, 29, 30, 52, 31, 53, 32, 32, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 18, lbottom 45, right 23, rtop 48, rbottom 27, parity opposite, 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, 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 }, conformers { { x { { 18895, 10, -4 }, { 6242, 10, -4 }, { 57047, 10, -4 }, { 19574, 10, -4 }, { 3107, 10, -3 }, { -77316, 10, -4 }, { 29331, 10, -4 }, { 72116, 10, -4 }, { -2884, 10, -4 }, { 57456, 10, -4 }, { 52691, 10, -4 }, { 46681, 10, -4 }, { 38974, 10, -4 }, { 32917, 10, -4 }, { 16377, 10, -4 }, { 61977, 10, -4 }, { 10796, 10, -4 }, { -4968, 10, -4 }, { 8678, 10, -4 }, { -17812, 10, -4 }, { 10058, 10, -4 }, { -75, 10, -3 }, { -29411, 10, -4 }, { 201, 10, -3 }, { -8798, 10, -4 }, { -7418, 10, -4 }, { -42861, 10, -4 }, { -53859, 10, -4 }, { -44585, 10, -4 }, { -66582, 10, -4 }, { -57309, 10, -4 }, { -68307, 10, -4 }, { -90032, 10, -4 }, { 66259, 10, -4 }, { 5979, 10, -3 }, { 52035, 10, -4 }, { 45767, 10, -4 }, { 49618, 10, -4 }, { 3963, 10, -3 }, { 35899, 10, -4 }, { 32735, 10, -4 }, { 25608, 10, -4 }, { 75952, 10, -4 }, { 76499, 10, -4 }, { -17863, 10, -4 }, { 17279, 10, -4 }, { -203, 10, -3 }, { -29198, 10, -4 }, { 3069, 10, -4 }, { -16152, 10, -4 }, { -13691, 10, -4 }, { -52637, 10, -4 }, { -36367, 10, -4 }, { -58655, 10, -4 }, { -77901, 10, -4 }, { -90336, 10, -4 }, { -92955, 10, -4 }, { -97412, 10, -4 } }, y { { 20814, 10, -4 }, { -14896, 10, -4 }, { -38782, 10, -4 }, { 2148, 10, -3 }, { 21179, 10, -4 }, { -5024, 10, -4 }, { -10601, 10, -4 }, { -25081, 10, -4 }, { 5309, 10, -4 }, { -15609, 10, -4 }, { -4652, 10, -4 }, { -19259, 10, -4 }, { -7675, 10, -4 }, { -21692, 10, -4 }, { -6037, 10, -4 }, { -27672, 10, -4 }, { 6209, 10, -4 }, { -7344, 10, -4 }, { 34101, 10, -4 }, { -13153, 10, -4 }, { 38818, 10, -4 }, { 39839, 10, -4 }, { -6336, 10, -4 }, { 49273, 10, -4 }, { 50295, 10, -4 }, { 55014, 10, -4 }, { -12259, 10, -4 }, { -5756, 10, -4 }, { -24369, 10, -4 }, { -11364, 10, -4 }, { -29977, 10, -4 }, { -23475, 10, -4 }, { -11319, 10, -4 }, { -11949, 10, -4 }, { -2712, 10, -4 }, { 4698, 10, -4 }, { -10905, 10, -4 }, { -28001, 10, -4 }, { -16365, 10, -4 }, { 705, 10, -4 }, { -31078, 10, -4 }, { -22709, 10, -4 }, { -32494, 10, -4 }, { -15973, 10, -4 }, { -23802, 10, -4 }, { 34445, 10, -4 }, { 3627, 10, -3 }, { 428, 10, -3 }, { 52935, 10, -4 }, { 54752, 10, -4 }, { 63148, 10, -4 }, { 3685, 10, -4 }, { -29682, 10, -4 }, { -39382, 10, -4 }, { -28381, 10, -4 }, { -21031, 10, -4 }, { -12025, 10, -4 }, { -4913, 10, -4 } }, z { { -6307, 10, -4 }, { 1834, 10, -4 }, { -329, 10, -4 }, { -20869, 10, -4 }, { 1759, 10, -4 }, { -8564, 10, -4 }, { 681, 10, -4 }, { -11033, 10, -4 }, { -2633, 10, -4 }, { 5583, 10, -4 }, { -3962, 10, -4 }, { 15797, 10, -4 }, { -9971, 10, -4 }, { 9549, 10, -4 }, { -24, 10, -3 }, { -2117, 10, -4 }, { -2949, 10, -4 }, { 228, 10, -4 }, { -56, 10, -3 }, { 1642, 10, -4 }, { 12494, 10, -4 }, { -9089, 10, -4 }, { 207, 10, -4 }, { 17018, 10, -4 }, { -4565, 10, -4 }, { 8489, 10, -4 }, { 1388, 10, -4 }, { -4208, 10, -4 }, { 8091, 10, -4 }, { -3101, 10, -4 }, { 9198, 10, -4 }, { 3602, 10, -4 }, { -7063, 10, -4 }, { 11039, 10, -4 }, { -12067, 10, -4 }, { 1745, 10, -4 }, { 22872, 10, -4 }, { 21731, 10, -4 }, { -1664, 10, -3 }, { -16272, 10, -4 }, { 3899, 10, -4 }, { 17669, 10, -4 }, { -16804, 10, -4 }, { -11924, 10, -4 }, { 3736, 10, -4 }, { 19329, 10, -4 }, { -19269, 10, -4 }, { -2175, 10, -4 }, { 27188, 10, -4 }, { -11199, 10, -4 }, { 12016, 10, -4 }, { -9471, 10, -4 }, { 12795, 10, -4 }, { 14463, 10, -4 }, { 4842, 10, -4 }, { -12117, 10, -4 }, { 3469, 10, -4 }, { -12004, 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 "010C497500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846734, 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 { 50764, 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 { "10411042 1 18411419492429178950", "11115154 58 18408606933686406425", "11331351 85 18272649034813445151", "11411753 29 17916299447773925330", "11456790 92 18336274479506888489", "11720765 8 18341049730730122265", "12342043 65 17388563754523000459", "12516196 113 18409728460942482298", "12539745 222 17986952947993424010", "12788726 201 18262235500447951690", "13692115 27 18261949627609157254", "13835254 42 18341330012053720344", "13878862 14 18191847124443990397", "14068700 675 18334014952282230556", "14400156 413 18262229031710765677", "14955137 171 18411981377289278886", "15021287 119 18201715189605631143", "15183329 4 17967532350867662819", "15419008 47 18040988545307433349", "15629462 23 18263652766361521939", "16991971 28 18412835680897568558", "16992752 21 18338529551885290462", "17980427 26 17694774516641837980", "18365409 1 17977674104103706349", "18681886 176 18411975892801002963", "19301679 30 18267298729993227426", "21049683 271 18261680392951766852", "21133410 230 18269540776332031128", "21304303 172 18340773619876815920", "2132832 1 18131360730283407065", "21344244 181 11026070214948762208", "21344244 78 18341320184556429448", "23559900 14 18336542841637389523", "249057 3 18408038533604674015", "283562 15 18262521364933927690", "3004659 81 17894351073020534714", "3103668 31 18189049790400588621", "4073 2 17459474536321157843", "4144715 1 18115027549719838387", "4408954 87 16981837597333731793", "58902169 19 18059000796908358439", "59521099 67 18201151148773162641", "6695519 79 17043195212012828003", "6697151 62 18266720515925651959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63868, 10, -2 }, { 1878, 10, -2 }, { 703, 10, -2 }, { 12, 10, -1 }, { 2792, 10, -2 }, { 1294, 10, -2 }, { -7, 10, -2 }, { -2815, 10, -2 }, { 285, 10, -2 }, { -409, 10, -2 }, { -195, 10, -2 }, { -62, 10, -2 }, { 62, 10, -2 }, { 53, 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 { 1367774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3537, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 51, 31, 37, 5, 14, 28, 61, 68, 66, 32, 63, 65, 36, 53, 22, 49, 3, 34, 30, 41, 64, 44, 11, 29, 57, 38, 55, 24, 12, 56, 69, 71, 50, 18, 40, 39, 21, 4, 27, 35, 25, 23, 19, 33, 52, 15, 20, 17, 59, 47, 54, 70, 72, 60, 10, 58, 62, 16, 8, 48, 26, 6, 13, 42, 45, 2, 67, 7, 9, 43 } } } } }, 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 1.37", "10 0.06", "13 0.37", "14 0.37", "15 0.22", "16 0.57", "17 0.16", "18 0.43", "19 -0.01", "2 -0.28", "20 -0.11", "21 -0.15", "22 -0.15", "23 -0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.65", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.82", "8 -0.8", "9 -0.57" } }, { 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 { 82, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 2 9 15 17 18 rings", "6 19 21 22 24 25 26 rings", "6 27 28 29 30 31 32 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 2 } } }