PC-Compounds ::= { { id { id cid 46942793 }, 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 }, element { cl, s, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26 }, aid2 { 14, 16, 17, 25, 8, 30, 31, 11, 25, 32, 10, 17, 17, 25, 44, 9, 10, 27, 14, 15, 16, 12, 13, 18, 21, 19, 22, 23, 24, 28, 29, 20, 33, 20, 34, 35, 36, 37, 38, 39, 40, 41, 26, 42, 26, 43, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 27, parity any, 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 }, conformers { { x { { 57662, 10, -4 }, { 12543, 10, -4 }, { -12913, 10, -4 }, { 35854, 10, -4 }, { -29997, 10, -4 }, { 13687, 10, -4 }, { -8408, 10, -4 }, { 37359, 10, -4 }, { 39682, 10, -4 }, { 2646, 10, -3 }, { -41327, 10, -4 }, { -48578, 10, -4 }, { -45369, 10, -4 }, { 48654, 10, -4 }, { 32545, 10, -4 }, { 27817, 10, -4 }, { 5529, 10, -4 }, { -59874, 10, -4 }, { -56665, 10, -4 }, { -63917, 10, -4 }, { -44499, 10, -4 }, { -3781, 10, -3 }, { 5049, 10, -3 }, { 3438, 10, -3 }, { -16659, 10, -4 }, { 43353, 10, -4 }, { 46628, 10, -4 }, { 25358, 10, -4 }, { 36729, 10, -4 }, { 44264, 10, -4 }, { 3536, 10, -3 }, { -30588, 10, -4 }, { -65646, 10, -4 }, { -59927, 10, -4 }, { -72709, 10, -4 }, { -45803, 10, -4 }, { -3405, 10, -3 }, { -50515, 10, -4 }, { -44353, 10, -4 }, { -33978, 10, -4 }, { -2958, 10, -3 }, { 57442, 10, -4 }, { 28793, 10, -4 }, { -12752, 10, -4 }, { 44774, 10, -4 } }, y { { 4939, 10, -4 }, { 32401, 10, -4 }, { -3333, 10, -4 }, { 7332, 10, -4 }, { 8721, 10, -4 }, { 1026, 10, -3 }, { 16815, 10, -4 }, { 8037, 10, -4 }, { -5969, 10, -4 }, { 15491, 10, -4 }, { 858, 10, -4 }, { -4325, 10, -4 }, { -1799, 10, -4 }, { -8085, 10, -4 }, { -16695, 10, -4 }, { 27429, 10, -4 }, { 18335, 10, -4 }, { -12164, 10, -4 }, { -9638, 10, -4 }, { -1482, 10, -3 }, { -1657, 10, -4 }, { 3608, 10, -4 }, { -20927, 10, -4 }, { -29539, 10, -4 }, { 6382, 10, -4 }, { -31656, 10, -4 }, { 13776, 10, -4 }, { -15348, 10, -4 }, { 33312, 10, -4 }, { 3186, 10, -4 }, { 16806, 10, -4 }, { 14595, 10, -4 }, { -16276, 10, -4 }, { -11817, 10, -4 }, { -20927, 10, -4 }, { 8943, 10, -4 }, { -4505, 10, -4 }, { -7415, 10, -4 }, { 447, 10, -3 }, { 13695, 10, -4 }, { -3065, 10, -4 }, { -22745, 10, -4 }, { -37887, 10, -4 }, { 24349, 10, -4 }, { -41655, 10, -4 } }, z { { -13535, 10, -4 }, { -9637, 10, -4 }, { 6325, 10, -4 }, { 24545, 10, -4 }, { -4227, 10, -4 }, { 3657, 10, -4 }, { -4658, 10, -4 }, { 9743, 10, -4 }, { 3801, 10, -4 }, { 3144, 10, -4 }, { -1866, 10, -4 }, { -12596, 10, -4 }, { 11216, 10, -4 }, { -6667, 10, -4 }, { 9146, 10, -4 }, { -3629, 10, -4 }, { -275, 10, -3 }, { -10243, 10, -4 }, { 13569, 10, -4 }, { 284, 10, -3 }, { -26722, 10, -4 }, { 22919, 10, -4 }, { -1179, 10, -3 }, { 4022, 10, -4 }, { -162, 10, -4 }, { -6445, 10, -4 }, { 8579, 10, -4 }, { 17182, 10, -4 }, { -5304, 10, -4 }, { 28561, 10, -4 }, { 28293, 10, -4 }, { -12512, 10, -4 }, { -18482, 10, -4 }, { 23705, 10, -4 }, { 4673, 10, -4 }, { -29138, 10, -4 }, { -2835, 10, -3 }, { -33843, 10, -4 }, { 31676, 10, -4 }, { 21081, 10, -4 }, { 25625, 10, -4 }, { -19947, 10, -4 }, { 8153, 10, -4 }, { -9916, 10, -4 }, { -1044, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4A4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809977, 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 { 40646, 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 { "10319926 262 15123516895443002573", "10928967 22 18271519780685480790", "11059845 2 16769879276893836816", "11315621 136 18193275414937592534", "11595378 159 16988847181138317233", "11991303 11 17827920616448604517", "12107183 9 18126579929230119385", "12166972 35 18059861683350883145", "12422481 6 17346599617210397901", "12596602 18 17346598603329097025", "12623949 98 17317350611200396747", "13103583 49 17203053971662484152", "13533116 47 18201158844710381209", "1361 2 18411419526831882050", "13911852 28 18267868289621099494", "13914758 101 18059571353180379049", "13955234 65 18270961383476507752", "14251740 57 18344144787047213954", "14251764 30 17344922815256073870", "14840074 17 18273214188380904519", "15348495 7 13254790265664150287", "15537594 2 18343582953853842430", "15799311 1 18267041581504793231", "17349148 13 18060705004732668079", "17818456 19 17489584597432670191", "18222031 100 18409726261823923752", "20645477 70 18187359977829066880", "22061861 79 18260543437967597479", "22224240 67 18128803313893498208", "22849339 104 15936701453751635139", "23522609 53 17984738625347191944", "23559900 14 18115029722335135673", "239999 70 17822569516577875464", "2748736 6 8285900342960603694", "2838139 119 8718827556996045643", "3089732 80 18261115175218871667", "314194 84 18411424994604051598", "345986 75 17988359265407018160", "34797466 226 16660933282866960653", "3737641 26 18055926389965635214", "46194498 28 17531250607810323852", "465052 167 18272937107160654950", "5326457 24 18199461233496946815", "5372103 7 16010178564687905540", "86090 222 18186522128636355763", "960060 61 16081365245851690440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51499, 10, -2 }, { 1659, 10, -2 }, { 312, 10, -2 }, { 185, 10, -2 }, { 1369, 10, -2 }, { 6, 10, -2 }, { -1, 10, -1 }, { -989, 10, -2 }, { 235, 10, -2 }, { -502, 10, -2 }, { 67, 10, -2 }, { 145, 10, -2 }, { -2, 10, -2 }, { 44, 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 { 1084344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 130, 138, 121, 86, 188, 68, 169, 133, 131, 152, 175, 191, 139, 32, 140, 85, 163, 93, 44, 144, 183, 194, 174, 96, 127, 87, 83, 64, 116, 126, 78, 59, 50, 35, 150, 18, 105, 56, 39, 172, 84, 151, 149, 181, 108, 132, 81, 38, 178, 54, 134, 77, 122, 136, 190, 165, 28, 158, 22, 55, 6, 80, 58, 10, 195, 125, 40, 143, 79, 157, 167, 145, 82, 63, 31, 156, 176, 137, 99, 16, 192, 159, 45, 166, 67, 115, 62, 11, 173, 91, 53, 73, 66, 7, 124, 95, 123, 107, 164, 193, 19, 101, 182, 17, 21, 184, 128, 106, 112, 179, 4, 46, 155, 103, 142, 162, 34, 43, 57, 41, 42, 148, 92, 26, 168, 180, 70, 60, 29, 110, 30, 102, 65, 129, 8, 94, 47, 114, 24, 71, 76, 52, 120, 61, 49, 3, 33, 13, 141, 171, 25, 90, 48, 170, 147, 51, 186, 146, 20, 117, 118, 72, 89, 113, 69, 5, 109, 100, 15, 135, 153, 74, 189, 98, 2, 12, 9, 154, 161, 185, 97, 119, 111, 36, 160, 187, 27, 177, 23, 14, 104, 88, 75 } } } } }, 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 0.05", "11 0.12", "12 -0.14", "13 -0.14", "14 0.18", "15 -0.15", "16 -0.11", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 0.69", "26 -0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.36", "31 0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.99", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "5 -0.55", "6 -0.57", "7 -0.49", "8 0.59", "9 -0.14" } }, { 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 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 7 donor", "5 2 6 10 16 17 rings", "6 11 12 13 18 19 20 rings", "6 9 14 15 23 24 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }