PC-Compounds ::= { { id { id cid 24818225 }, 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 }, element { cl, f, f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28 }, aid2 { 24, 26, 26, 26, 29, 13, 14, 11, 12, 15, 13, 16, 39, 14, 17, 40, 13, 30, 31, 14, 32, 33, 34, 35, 36, 18, 37, 38, 19, 21, 22, 23, 20, 41, 24, 26, 25, 42, 27, 43, 28, 44, 25, 45, 29, 46, 29, 47 }, order { single, single, single, single, single, double, double, 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, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 44523, 10, -4 }, { 29948, 10, -4 }, { 45396, 10, -4 }, { 40857, 10, -4 }, { 33757, 10, -4 }, { -50218, 10, -4 }, { -22314, 10, -4 }, { -3749, 10, -3 }, { -27575, 10, -4 }, { -1133, 10, -3 }, { -4349, 10, -3 }, { -34735, 10, -4 }, { -41101, 10, -4 }, { -22245, 10, -4 }, { -46206, 10, -4 }, { -22527, 10, -4 }, { 2026, 10, -4 }, { -7519, 10, -4 }, { 11775, 10, -4 }, { 24935, 10, -4 }, { 5437, 10, -4 }, { -581, 10, -4 }, { -511, 10, -4 }, { 28346, 10, -4 }, { 18596, 10, -4 }, { 35084, 10, -4 }, { 13361, 10, -4 }, { 13431, 10, -4 }, { 20368, 10, -4 }, { -38838, 10, -4 }, { -54233, 10, -4 }, { -43134, 10, -4 }, { -32663, 10, -4 }, { -48118, 10, -4 }, { -41386, 10, -4 }, { -5584, 10, -3 }, { -26558, 10, -4 }, { -26607, 10, -4 }, { -20876, 10, -4 }, { -12993, 10, -4 }, { 9004, 10, -4 }, { -1534, 10, -4 }, { -5928, 10, -4 }, { -5803, 10, -4 }, { 21106, 10, -4 }, { 18769, 10, -4 }, { 18893, 10, -4 } }, y { { 17468, 10, -4 }, { 369, 10, -4 }, { 13453, 10, -4 }, { -5219, 10, -4 }, { -28794, 10, -4 }, { -18924, 10, -4 }, { 31664, 10, -4 }, { 10041, 10, -4 }, { -13763, 10, -4 }, { 19977, 10, -4 }, { 4276, 10, -4 }, { 24294, 10, -4 }, { -10684, 10, -4 }, { 2591, 10, -3 }, { 812, 10, -3 }, { -27302, 10, -4 }, { 19331, 10, -4 }, { -27704, 10, -4 }, { 12944, 10, -4 }, { 12308, 10, -4 }, { 25081, 10, -4 }, { -27561, 10, -4 }, { -28213, 10, -4 }, { 18058, 10, -4 }, { 24445, 10, -4 }, { 5377, 10, -4 }, { -27929, 10, -4 }, { -28582, 10, -4 }, { -2844, 10, -3 }, { 8017, 10, -4 }, { 6331, 10, -4 }, { 29573, 10, -4 }, { 29286, 10, -4 }, { -2515, 10, -4 }, { 11942, 10, -4 }, { 13215, 10, -4 }, { -32711, 10, -4 }, { -32234, 10, -4 }, { -6116, 10, -4 }, { 15515, 10, -4 }, { 8483, 10, -4 }, { 30186, 10, -4 }, { -27131, 10, -4 }, { -28304, 10, -4 }, { 28971, 10, -4 }, { -27792, 10, -4 }, { -28964, 10, -4 } }, z { { 15397, 10, -4 }, { -22948, 10, -4 }, { -15166, 10, -4 }, { -4987, 10, -4 }, { 2632, 10, -4 }, { 3148, 10, -4 }, { 12758, 10, -4 }, { -8521, 10, -4 }, { 3216, 10, -4 }, { -4388, 10, -4 }, { 3425, 10, -4 }, { -6569, 10, -4 }, { 334, 10, -3 }, { 1922, 10, -4 }, { -20134, 10, -4 }, { 2838, 10, -4 }, { 253, 10, -4 }, { 2781, 10, -4 }, { -7411, 10, -4 }, { -2832, 10, -4 }, { 12495, 10, -4 }, { -9319, 10, -4 }, { 14832, 10, -4 }, { 9409, 10, -4 }, { 17074, 10, -4 }, { -11339, 10, -4 }, { -937, 10, -3 }, { 14782, 10, -4 }, { 268, 10, -3 }, { 12637, 10, -4 }, { 4219, 10, -4 }, { -1892, 10, -4 }, { -16128, 10, -4 }, { -21935, 10, -4 }, { -29203, 10, -4 }, { -18961, 10, -4 }, { 11484, 10, -4 }, { -6067, 10, -4 }, { 3283, 10, -4 }, { -13384, 10, -4 }, { -16931, 10, -4 }, { 18985, 10, -4 }, { -18771, 10, -4 }, { 24323, 10, -4 }, { 26635, 10, -4 }, { -18787, 10, -4 }, { 2416, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AB23100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649595, 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 { 35521, 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 { "1100329 8 17763750892603758713", "11513181 2 17842271467582947959", "11578080 2 17313937499395424807", "12156800 1 16191928982624449515", "12422481 6 18118375450719922594", "12553582 1 16752406310593709607", "12788726 201 18047194334731561704", "13122387 1 17113815190064788083", "13140716 1 17979069714912605785", "13402501 40 18268718375449664983", "13617811 41 18186798085398021765", "14251757 17 18201730581976907794", "14251757 5 17901401300417180500", "14725015 67 17760071209765366483", "14931854 50 18338519629634942303", "17093844 170 18410292557741387616", "17138139 8 18343008982934958492", "18336668 15 17899416385761040910", "20764821 26 18267582588216994109", "20905425 154 18411424977377021575", "21421861 104 17549280133163388984", "23559900 14 18410570699549774108", "238918 7 18270675493246633538", "27425 322 16733559221358819741", "3052486 1 18261667186117066520", "3298306 158 18337098043131886789", "338550 245 18260546715022278346", "445580 102 18340209600840729663", "463206 1 18051979116977316568", "5047190 48 17260177221378343624", "508706 21 18191866936574595503", "5265222 85 18119248617329073064", "56638632 33 17611733514511974218", "59755656 215 18336543923942787047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5429, 10, -1 }, { 883, 10, -2 }, { 502, 10, -2 }, { 164, 10, -2 }, { 38, 10, -1 }, { 23, 10, -1 }, { -31, 10, -2 }, { -252, 10, -2 }, { -161, 10, -2 }, { -1, 10, -1 }, { 145, 10, -2 }, { -9, 10, -1 }, { -31, 10, -2 }, { 105, 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 { 1136907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 38, 59, 18, 34, 13, 49, 12, 61, 23, 21, 24, 5, 26, 14, 9, 68, 42, 52, 65, 33, 39, 31, 7, 55, 46, 50, 16, 66, 56, 19, 35, 10, 63, 41, 40, 28, 51, 45, 57, 30, 48, 15, 8, 6, 47, 43, 44, 22, 25, 27, 20, 36, 32, 37, 11, 58, 4, 3, 64, 60, 62, 54, 53, 67, 2, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.55", "11 0.33", "12 0.33", "13 0.57", "14 0.57", "15 0.27", "16 0.44", "17 0.12", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 1.16", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.34", "39 0.37", "4 -0.34", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.19", "6 -0.57", "7 -0.57", "8 -0.81", "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 { 1, 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 { "7", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 17 19 20 21 24 25 rings", "6 18 22 23 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }