PC-Compounds ::= { { id { id cid 1147071 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 16, 17, 24, 7, 8, 11, 18, 24, 46, 9, 12, 10, 13, 10, 16, 17, 14, 15, 31, 32, 33, 34, 35, 36, 18, 37, 20, 38, 21, 22, 19, 20, 23, 39, 40, 41, 42, 43, 44, 45, 47, 48, 49, 25, 26, 27, 28, 29, 50, 30, 51, 30, 52, 53 }, order { single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -35891, 10, -4 }, { 58909, 10, -4 }, { 44035, 10, -4 }, { -22972, 10, -4 }, { 20744, 10, -4 }, { -27324, 10, -4 }, { 27869, 10, -4 }, { 27172, 10, -4 }, { 38792, 10, -4 }, { 38351, 10, -4 }, { 9123, 10, -4 }, { 2355, 10, -3 }, { 22005, 10, -4 }, { -3279, 10, -4 }, { 9805, 10, -4 }, { 48588, 10, -4 }, { 47596, 10, -4 }, { -14826, 10, -4 }, { -14313, 10, -4 }, { -1913, 10, -4 }, { 46828, 10, -4 }, { 62395, 10, -4 }, { -267, 10, -2 }, { -30699, 10, -4 }, { -44568, 10, -4 }, { -47968, 10, -4 }, { -54575, 10, -4 }, { -61374, 10, -4 }, { -67981, 10, -4 }, { -71381, 10, -4 }, { 30476, 10, -4 }, { 23113, 10, -4 }, { 13674, 10, -4 }, { 16869, 10, -4 }, { 30109, 10, -4 }, { 14998, 10, -4 }, { -3555, 10, -4 }, { 194, 10, -2 }, { -1197, 10, -4 }, { 4516, 10, -3 }, { 38304, 10, -4 }, { 5585, 10, -3 }, { 63656, 10, -4 }, { 66068, 10, -4 }, { 68231, 10, -4 }, { -35111, 10, -4 }, { -334, 10, -2 }, { -31931, 10, -4 }, { -24435, 10, -4 }, { -52123, 10, -4 }, { -64193, 10, -4 }, { -75772, 10, -4 }, { -81821, 10, -4 } }, y { { -3046, 10, -3 }, { -5758, 10, -4 }, { -13517, 10, -4 }, { -10476, 10, -4 }, { 6778, 10, -4 }, { 88, 10, -2 }, { 1821, 10, -4 }, { 3053, 10, -4 }, { -5034, 10, -4 }, { -4255, 10, -4 }, { 14235, 10, -4 }, { 4106, 10, -4 }, { 6855, 10, -4 }, { 7849, 10, -4 }, { 28147, 10, -4 }, { -11628, 10, -4 }, { -9877, 10, -4 }, { 15466, 10, -4 }, { 29288, 10, -4 }, { 35674, 10, -4 }, { -26307, 10, -4 }, { -11699, 10, -4 }, { 37603, 10, -4 }, { -3364, 10, -4 }, { -7582, 10, -4 }, { -19685, 10, -4 }, { 887, 10, -4 }, { -23319, 10, -4 }, { -2749, 10, -4 }, { -14851, 10, -4 }, { -445, 10, -4 }, { 14808, 10, -4 }, { -263, 10, -4 }, { 16514, 10, -4 }, { 7785, 10, -4 }, { -727, 10, -4 }, { -3004, 10, -4 }, { 33264, 10, -4 }, { 46502, 10, -4 }, { -32406, 10, -4 }, { -27172, 10, -4 }, { -29841, 10, -4 }, { -20731, 10, -4 }, { -2915, 10, -4 }, { -12714, 10, -4 }, { 14273, 10, -4 }, { 35422, 10, -4 }, { 35741, 10, -4 }, { 48315, 10, -4 }, { 10327, 10, -4 }, { -32718, 10, -4 }, { 3837, 10, -4 }, { -17683, 10, -4 } }, z { { 9706, 10, -4 }, { 18715, 10, -4 }, { -28652, 10, -4 }, { -10504, 10, -4 }, { 539, 10, -4 }, { 2145, 10, -4 }, { 11263, 10, -4 }, { -11087, 10, -4 }, { 6423, 10, -4 }, { -7716, 10, -4 }, { 1313, 10, -4 }, { 25245, 10, -4 }, { -24437, 10, -4 }, { 1345, 10, -4 }, { 2052, 10, -4 }, { 14599, 10, -4 }, { -17162, 10, -4 }, { 2121, 10, -4 }, { 2863, 10, -4 }, { 2828, 10, -4 }, { 18689, 10, -4 }, { -13556, 10, -4 }, { 3697, 10, -4 }, { -3914, 10, -4 }, { -2361, 10, -4 }, { 3681, 10, -4 }, { -7128, 10, -4 }, { 4956, 10, -4 }, { -5853, 10, -4 }, { 189, 10, -4 }, { 32396, 10, -4 }, { 27517, 10, -4 }, { 27051, 10, -4 }, { -24388, 10, -4 }, { -31735, 10, -4 }, { -28081, 10, -4 }, { 1121, 10, -4 }, { 2036, 10, -4 }, { 3406, 10, -4 }, { 9772, 10, -4 }, { 25474, 10, -4 }, { 23755, 10, -4 }, { -755, 10, -3 }, { -8192, 10, -4 }, { -22757, 10, -4 }, { 5729, 10, -4 }, { -4687, 10, -4 }, { 13134, 10, -4 }, { 327, 10, -3 }, { -11933, 10, -4 }, { 9636, 10, -4 }, { -9579, 10, -4 }, { 1176, 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 "001180BF00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1150192, 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 { 40597, 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 { "10622 236 17533200982513860402", "10721379 63 17823427169606729788", "10928967 22 18118135877186318635", "11135609 99 18260819415655597530", "117089 54 18125728885618870478", "11796584 16 18260833734622777639", "12166972 35 17822005410808298340", "12342043 65 17273992237663153966", "12422481 6 17275386504190598597", "12633257 1 16701724060023457082", "12788726 201 18335427837286922011", "13673619 4 17632587024259816044", "13782708 43 17632297830641396783", "14068700 675 18186515493059497740", "14294032 229 18046916970371831053", "14866123 147 18338796690293081865", "15183329 4 18334016086427909695", "15324884 4 17344335658904213236", "15392192 104 16845004753086414958", "1979834 28 17489316312427041727", "21033648 29 16917073244241973027", "21279426 13 18408598189634164469", "23559900 14 18267304408155497545", "25222932 49 17978510067836819759", "3004659 81 18187650227460562079", "3380486 145 16916202413020312684", "3383291 50 18342457076102986771", "38570 142 13182449049861942802", "3886686 26 17331109503940897970", "4149490 64 17023467567922885072", "437815 12 18342459266393090661", "463206 1 18261386810409962755", "50009960 94 17904737201543130555", "5104073 3 18272932743685398809", "57527293 21 17488440010571112382", "59682541 52 14996269306474340123", "613672 6 18343299279864341071", "6697151 62 18270662278228486221", "7970288 3 18335413569548619835", "86090 222 16844753961572449814", "8863177 126 17971199372881348363", "9658208 31 17484540944576299409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59169, 10, -2 }, { 1653, 10, -2 }, { 359, 10, -2 }, { 193, 10, -2 }, { 1154, 10, -2 }, { 249, 10, -2 }, { 43, 10, -2 }, { -1485, 10, -2 }, { 156, 10, -2 }, { 277, 10, -2 }, { -125, 10, -2 }, { -417, 10, -2 }, { -75, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1274845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3295, 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 { 5, 17, 15, 10, 23, 14, 22, 7, 18, 20, 11, 9, 21, 4, 16, 6, 19, 2, 13, 8, 3, 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 { "38", "1 -0.18", "10 -0.09", "11 -0.02", "12 0.18", "13 0.18", "14 -0.15", "15 -0.15", "16 0.6", "17 0.6", "18 0.12", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.06", "22 0.06", "23 0.14", "24 0.54", "25 0.09", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "46 0.37", "5 0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 -0.33", "8 -0.33", "9 -0.09" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 7 8 9 10 rings", "6 11 14 15 18 19 20 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 6 } } }