PC-Compounds ::= { { id { id cid 69742403 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 8, 14, 9, 15, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 10, 28, 29, 11, 12, 30, 13, 31, 13, 32, 33, 16, 17, 18, 34, 35, 19, 36, 20, 37, 38, 39, 40, 21, 41, 21, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 7722, 10, -3 }, { 25942, 10, -4 }, { -31762, 10, -4 }, { -10755, 10, -4 }, { -23061, 10, -4 }, { 206, 10, -3 }, { -358, 10, -2 }, { 14397, 10, -4 }, { -3954, 10, -3 }, { -4388, 10, -3 }, { -51359, 10, -4 }, { -55701, 10, -4 }, { -5944, 10, -3 }, { 37557, 10, -4 }, { -37705, 10, -4 }, { 39758, 10, -4 }, { 47181, 10, -4 }, { -26914, 10, -4 }, { 51585, 10, -4 }, { 59007, 10, -4 }, { 61209, 10, -4 }, { -10072, 10, -4 }, { -11717, 10, -4 }, { -22275, 10, -4 }, { -23462, 10, -4 }, { 1676, 10, -4 }, { 2979, 10, -4 }, { 13878, 10, -4 }, { 14567, 10, -4 }, { -41087, 10, -4 }, { -54363, 10, -4 }, { -61987, 10, -4 }, { -68632, 10, -4 }, { -45258, 10, -4 }, { -42519, 10, -4 }, { 32655, 10, -4 }, { 45518, 10, -4 }, { -31114, 10, -4 }, { -21906, 10, -4 }, { -19221, 10, -4 }, { 53176, 10, -4 }, { 66403, 10, -4 } }, y { { -1153, 10, -3 }, { 1142, 10, -3 }, { -16161, 10, -4 }, { 8725, 10, -4 }, { 7511, 10, -4 }, { 9797, 10, -4 }, { 6803, 10, -4 }, { 10586, 10, -4 }, { -5006, 10, -4 }, { 18131, 10, -4 }, { -5488, 10, -4 }, { 17649, 10, -4 }, { 584, 10, -3 }, { 6206, 10, -4 }, { -27776, 10, -4 }, { 6221, 10, -4 }, { 909, 10, -4 }, { -36052, 10, -4 }, { 941, 10, -4 }, { -4371, 10, -4 }, { -4356, 10, -4 }, { 51, 10, -4 }, { 17568, 10, -4 }, { -1379, 10, -4 }, { 16057, 10, -4 }, { 18625, 10, -4 }, { 1163, 10, -4 }, { 19491, 10, -4 }, { 1599, 10, -4 }, { 27411, 10, -4 }, { -14587, 10, -4 }, { 26472, 10, -4 }, { 5472, 10, -4 }, { -25033, 10, -4 }, { -33614, 10, -4 }, { 10498, 10, -4 }, { 874, 10, -4 }, { -45119, 10, -4 }, { -30269, 10, -4 }, { -38903, 10, -4 }, { 108, 10, -3 }, { -8462, 10, -4 } }, z { { -12929, 10, -4 }, { 9532, 10, -4 }, { -2642, 10, -4 }, { 1932, 10, -4 }, { 10948, 10, -4 }, { 10171, 10, -4 }, { 2921, 10, -4 }, { 1292, 10, -4 }, { -349, 10, -3 }, { 1942, 10, -4 }, { -10881, 10, -4 }, { -545, 10, -3 }, { -11861, 10, -4 }, { 4448, 10, -4 }, { 3122, 10, -4 }, { -9326, 10, -4 }, { 13044, 10, -4 }, { 9772, 10, -4 }, { -14505, 10, -4 }, { 7866, 10, -4 }, { -5907, 10, -4 }, { -4744, 10, -4 }, { -4496, 10, -4 }, { 17333, 10, -4 }, { 17824, 10, -4 }, { 16674, 10, -4 }, { 16881, 10, -4 }, { -5078, 10, -4 }, { -5012, 10, -4 }, { 686, 10, -3 }, { -16004, 10, -4 }, { -6222, 10, -4 }, { -17633, 10, -4 }, { 10592, 10, -4 }, { -4797, 10, -4 }, { -16339, 10, -4 }, { 23781, 10, -4 }, { 14213, 10, -4 }, { 17608, 10, -4 }, { 252, 10, -3 }, { -25257, 10, -4 }, { 14701, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04282F4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593455, 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 { 25372, 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 8430313537125488308", "10369192 42 13912330066056166675", "10803635 8 18334290972702956297", "11315181 36 17346598577775947529", "11796584 16 18410573994332437602", "12616971 3 16588293999827706360", "12643181 29 18410292502244676130", "12730499 353 13334736796082493424", "12916748 109 9655576331361272728", "13668630 136 18202842145388424572", "14251752 14 18260545598204245876", "14251764 18 13542456567287767064", "14461889 52 18129369549522807176", "14840074 17 16877939425727150399", "14848160 23 17346875650295069928", "14933364 13 12757153454933042960", "15183329 4 18186518782903959900", "15510800 12 17774736315409929278", "15880784 105 15913324719167745627", "17857418 61 18342453716878417816", "17870717 6 18413390951744174645", "18222031 100 18412546496971415520", "19489759 90 18131348592558258065", "20281389 69 10809337836923486228", "20645477 56 12324240572569932313", "21315764 119 18334861567613963750", "21623969 137 15985104098605338068", "21682296 61 16701752544679165684", "220451 1 17968095300720123408", "22849339 104 18336269050114863791", "22956985 138 10516267445674420189", "23198884 109 18260263054018321853", "23466295 7 18117848926579603075", "23559900 14 18271516615257595361", "25122255 55 17918001581023484830", "29717793 49 18040438755418642892", "3004659 81 18410292506623883512", "4015057 19 17346021386117278401", "4073 2 18342177786883815106", "44062 13 18338233877161246635", "484985 159 18129395924701304563", "497634 4 15430322481580707443", "559249 180 18341609304885928661", "5718773 13 17130691955354962799", "59755656 215 18340768144168118462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42637, 10, -2 }, { 2042, 10, -2 }, { 242, 10, -2 }, { 134, 10, -2 }, { 2171, 10, -2 }, { 289, 10, -2 }, { 1, 10, -1 }, { 25, 10, -1 }, { 783, 10, -2 }, { -442, 10, -2 }, { -66, 10, -2 }, { 1, 10, 0 }, { 6, 10, -2 }, { 122, 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 { 867735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2529, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 23, 21, 46, 71, 18, 48, 66, 101, 60, 14, 91, 10, 17, 86, 96, 42, 64, 65, 51, 63, 19, 62, 92, 26, 80, 27, 89, 59, 41, 55, 15, 36, 44, 54, 78, 82, 90, 76, 58, 95, 31, 13, 32, 103, 68, 50, 67, 56, 12, 7, 8, 99, 38, 98, 104, 9, 16, 72, 40, 102, 34, 43, 47, 94, 70, 87, 6, 61, 37, 74, 75, 77, 93, 22, 5, 57, 39, 69, 28, 30, 73, 33, 45, 49, 29, 52, 35, 4, 3, 81, 2, 20, 88, 24, 100, 83, 85, 84, 53, 97, 25, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 0.28", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.11", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "41 0.15", "42 0.15", "5 0.14", "7 -0.14", "8 0.28", "9 0.08" } }, { 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 { 8, 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 14 16 17 19 20 21 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }