PC-Compounds ::= { { id { id cid 8146164 }, 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 }, element { s, o, o, n, n, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 16, 15, 18, 15, 10, 13, 14, 7, 14, 16, 16, 17, 20, 17, 24, 25, 10, 11, 15, 26, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 19, 21, 37, 38, 22, 23, 39, 40, 41, 42, 43, 44, 24, 45, 25, 46, 47, 48 }, order { double, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 15, below 26, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 1656, 10, -3 }, { -52751, 10, -4 }, { -56852, 10, -4 }, { -12656, 10, -4 }, { 8691, 10, -4 }, { 30487, 10, -4 }, { 14181, 10, -4 }, { 54701, 10, -4 }, { -34606, 10, -4 }, { -27098, 10, -4 }, { -31777, 10, -4 }, { -16748, 10, -4 }, { -9831, 10, -4 }, { -5556, 10, -4 }, { -4931, 10, -3 }, { 18662, 10, -4 }, { 2685, 10, -3 }, { -66605, 10, -4 }, { 36418, 10, -4 }, { 43916, 10, -4 }, { -68787, 10, -4 }, { 43024, 10, -4 }, { 38992, 10, -4 }, { 51974, 10, -4 }, { 48122, 10, -4 }, { -3138, 10, -3 }, { -31108, 10, -4 }, { -28902, 10, -4 }, { -36191, 10, -4 }, { -36372, 10, -4 }, { -12484, 10, -4 }, { -1485, 10, -3 }, { 868, 10, -4 }, { -13124, 10, -4 }, { -8752, 10, -4 }, { -7283, 10, -4 }, { -6953, 10, -3 }, { -72625, 10, -4 }, { 44138, 10, -4 }, { 51446, 10, -4 }, { 46089, 10, -4 }, { -65735, 10, -4 }, { -62691, 10, -4 }, { -793, 10, -2 }, { 41278, 10, -4 }, { 34038, 10, -4 }, { 57361, 10, -4 }, { 50457, 10, -4 } }, y { { 40116, 10, -4 }, { -11046, 10, -4 }, { 4396, 10, -4 }, { 576, 10, -3 }, { 13793, 10, -4 }, { 16499, 10, -4 }, { 1265, 10, -4 }, { -28558, 10, -4 }, { -4011, 10, -4 }, { 6145, 10, -4 }, { -1751, 10, -4 }, { -1331, 10, -4 }, { 8714, 10, -4 }, { 15126, 10, -4 }, { -2862, 10, -4 }, { 23553, 10, -4 }, { 333, 10, -3 }, { -10936, 10, -4 }, { -7628, 10, -4 }, { 22113, 10, -4 }, { -20467, 10, -4 }, { -13067, 10, -4 }, { -12696, 10, -4 }, { -23406, 10, -4 }, { -23053, 10, -4 }, { -14205, 10, -4 }, { 16246, 10, -4 }, { 3735, 10, -4 }, { 7708, 10, -4 }, { -968, 10, -3 }, { -1132, 10, -3 }, { 1332, 10, -4 }, { 8169, 10, -4 }, { 18876, 10, -4 }, { 25471, 10, -4 }, { 12652, 10, -4 }, { -799, 10, -4 }, { -14098, 10, -4 }, { 28606, 10, -4 }, { 14281, 10, -4 }, { 28152, 10, -4 }, { -30617, 10, -4 }, { -17537, 10, -4 }, { -2063, 10, -3 }, { -9373, 10, -4 }, { -8708, 10, -4 }, { -27963, 10, -4 }, { -27329, 10, -4 } }, z { { -4841, 10, -4 }, { -6844, 10, -4 }, { 984, 10, -3 }, { 153, 10, -4 }, { -6337, 10, -4 }, { -2928, 10, -4 }, { -544, 10, -3 }, { 192, 10, -3 }, { 6123, 10, -4 }, { -2564, 10, -4 }, { 20962, 10, -4 }, { 23494, 10, -4 }, { 14268, 10, -4 }, { -8556, 10, -4 }, { 3503, 10, -4 }, { -47, 10, -2 }, { -3316, 10, -4 }, { -10426, 10, -4 }, { -1517, 10, -4 }, { -1592, 10, -4 }, { -21985, 10, -4 }, { -12508, 10, -4 }, { 11201, 10, -4 }, { -10279, 10, -4 }, { 12369, 10, -4 }, { 359, 10, -3 }, { -922, 10, -4 }, { -13121, 10, -4 }, { 24364, 10, -4 }, { 26984, 10, -4 }, { 21915, 10, -4 }, { 33955, 10, -4 }, { 16541, 10, -4 }, { 16827, 10, -4 }, { -6937, 10, -4 }, { -19094, 10, -4 }, { -13384, 10, -4 }, { -1834, 10, -4 }, { 7207, 10, -4 }, { -559, 10, -4 }, { -10449, 10, -4 }, { -19238, 10, -4 }, { -30596, 10, -4 }, { -2499, 10, -3 }, { -22558, 10, -4 }, { 19991, 10, -4 }, { -18522, 10, -4 }, { 22064, 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 "007C4CF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618597, 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 { "10 15 14261343661521786955", "10319926 262 15410347541573593166", "10622 236 18057870532666572167", "11475781 23 16732967748395061053", "12107183 9 18196384610831108905", "12166972 35 18201719556932892267", "12236239 1 17703519881952914373", "12363563 72 18262531277733828992", "12596602 18 17489866016485265042", "12616971 3 18272382975186340843", "12760667 363 18042413426282609770", "13533116 47 18342739641061595080", "13544592 145 17603875511119456073", "1361 4 18123748914664825935", "13631057 29 17970353608142816242", "14068700 675 18272088253718288072", "14251764 30 17771643260921760086", "14347329 18 15213288691599360119", "14565420 104 17915166044074206264", "14931854 50 17023470716493083298", "15052358 14 17168139023436697163", "15183329 4 15792011130399160167", "15188451 53 17775278344630236279", "17349148 13 18059867155249922551", "1813 80 18198921231658854420", "18222031 100 18340494370141544430", "18681886 176 16629698382210129388", "20028762 73 18130786741663362854", "20645477 70 18408041818879453180", "20775438 99 18047453793458552091", "20832881 197 18113905909777228441", "21279426 13 17894905188447443197", "21344244 78 18060127739833104680", "21521239 73 18261100925060682939", "2215653 11 17748828509981393739", "22224240 67 18268425923170321728", "23559900 14 17386018307146030868", "23569914 152 17176543553070797039", "3004659 81 18060426841101980837", "3014063 24 18272363161954260455", "3421961 26 18408608050457160664", "3886686 26 15907169421174063319", "4015057 19 18335986475694746761", "463206 1 18186807962952357938", "59682541 52 17895183390543081471", "7970288 3 18265899064602279326", "960060 61 17676499340950723134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48169, 10, -2 }, { 158, 10, -1 }, { 335, 10, -2 }, { 174, 10, -2 }, { 1857, 10, -2 }, { 188, 10, -2 }, { -54, 10, -2 }, { -1388, 10, -2 }, { 502, 10, -2 }, { -566, 10, -2 }, { 1, 10, 0 }, { 206, 10, -2 }, { -75, 10, -2 }, { -208, 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 { 998224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2792, 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, 169, 86, 69, 176, 188, 183, 154, 43, 70, 38, 168, 182, 186, 152, 51, 136, 114, 151, 158, 125, 62, 54, 142, 170, 104, 130, 143, 173, 107, 40, 149, 92, 110, 29, 2, 160, 82, 112, 166, 187, 100, 122, 146, 83, 141, 185, 41, 111, 95, 14, 12, 50, 103, 155, 73, 106, 178, 171, 44, 167, 59, 22, 21, 7, 85, 144, 123, 159, 65, 8, 87, 181, 139, 61, 115, 27, 177, 119, 124, 162, 67, 56, 91, 157, 109, 117, 161, 147, 52, 133, 121, 99, 81, 174, 35, 138, 15, 102, 93, 71, 156, 77, 184, 37, 64, 172, 163, 68, 101, 150, 116, 60, 48, 132, 34, 45, 105, 135, 58, 94, 179, 5, 165, 42, 148, 20, 127, 88, 84, 96, 79, 80, 129, 66, 113, 175, 49, 134, 98, 63, 120, 89, 25, 31, 126, 10, 16, 17, 28, 137, 3, 18, 13, 76, 131, 74, 97, 9, 145, 140, 47, 4, 6, 72, 78, 32, 19, 53, 24, 164, 26, 46, 108, 75, 39, 57, 90, 180, 36, 30, 55, 118, 128, 153, 33, 11, 23 } } } } }, 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 -0.38", "10 0.27", "13 0.27", "14 0.57", "15 0.66", "16 0.5", "17 0.42", "18 0.28", "19 0.09", "2 -0.43", "20 0.3", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "3 -0.57", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.3", "6 -0.42", "7 -0.51", "8 -0.62", "9 0.06" } }, { 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 { 72, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 8 acceptor", "3 6 7 17 cation", "5 5 6 7 16 17 rings", "6 4 9 10 11 12 13 rings", "6 8 19 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }