PC-Compounds ::= { { id { id cid 98310 }, 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 }, element { br, o, o, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12 }, aid2 { 11, 13, 32, 13, 5, 6, 14, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 10, 22, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 30, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 13, below 28, 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 }, conformers { { x { { -47607, 10, -4 }, { -34052, 10, -4 }, { -42004, 10, -4 }, { 17588, 10, -4 }, { 542, 10, -3 }, { 30896, 10, -4 }, { -783, 10, -3 }, { 43075, 10, -4 }, { -1998, 10, -3 }, { 56408, 10, -4 }, { -33238, 10, -4 }, { 68147, 10, -4 }, { -36824, 10, -4 }, { 17706, 10, -4 }, { 16571, 10, -4 }, { 5006, 10, -4 }, { 6705, 10, -4 }, { 31888, 10, -4 }, { 308, 10, -2 }, { -741, 10, -3 }, { -9026, 10, -4 }, { 43029, 10, -4 }, { 42148, 10, -4 }, { -20479, 10, -4 }, { -18299, 10, -4 }, { 57446, 10, -4 }, { 56629, 10, -4 }, { -3357, 10, -3 }, { 77582, 10, -4 }, { 6755, 10, -3 }, { 68371, 10, -4 }, { -36561, 10, -4 } }, y { { 17054, 10, -4 }, { -1919, 10, -3 }, { -998, 10, -3 }, { -1356, 10, -4 }, { 7478, 10, -4 }, { 5229, 10, -4 }, { 1269, 10, -4 }, { -358, 10, -3 }, { 10135, 10, -4 }, { 307, 10, -3 }, { 4557, 10, -4 }, { -6048, 10, -4 }, { -8638, 10, -4 }, { -3815, 10, -4 }, { -10835, 10, -4 }, { 9497, 10, -4 }, { 17161, 10, -4 }, { 14686, 10, -4 }, { 7739, 10, -4 }, { -67, 10, -3 }, { -8441, 10, -4 }, { -6242, 10, -4 }, { -12965, 10, -4 }, { 11663, 10, -4 }, { 20044, 10, -4 }, { 1243, 10, -3 }, { 5618, 10, -4 }, { 3768, 10, -4 }, { -1118, 10, -4 }, { -15383, 10, -4 }, { -8521, 10, -4 }, { -27726, 10, -4 } }, z { { -482, 10, -4 }, { -6895, 10, -4 }, { 12219, 10, -4 }, { -1687, 10, -4 }, { 13, 10, -2 }, { 2058, 10, -4 }, { -3207, 10, -4 }, { -917, 10, -4 }, { -176, 10, -4 }, { 2536, 10, -4 }, { -5256, 10, -4 }, { -702, 10, -4 }, { 1207, 10, -4 }, { -12378, 10, -4 }, { 3737, 10, -4 }, { 12074, 10, -4 }, { -3693, 10, -4 }, { -3411, 10, -4 }, { 12736, 10, -4 }, { -13995, 10, -4 }, { 1741, 10, -4 }, { -11561, 10, -4 }, { 4689, 10, -4 }, { 10691, 10, -4 }, { -4594, 10, -4 }, { -307, 10, -3 }, { 13193, 10, -4 }, { -16161, 10, -4 }, { 1841, 10, -4 }, { 4985, 10, -4 }, { -11363, 10, -4 }, { -2763, 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 "0001800600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 51313, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25431, 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 { "10680689 15 18411417328050595833", "11287383 113 18412543237090809032", "11315181 36 18409729573502197757", "12091667 2 17632572739087884620", "13167823 11 18259981561655909714", "13288520 33 18259705614296567693", "14123238 8 17240482507724863924", "1420 363 18342742914565100654", "14251718 22 17967534584497751312", "14251731 8 18342737412342677380", "15242439 84 18130782343600357632", "17093844 174 18341324535416373984", "17834072 33 18334297600127884956", "17834076 25 16805325470268276492", "17844677 252 18342742935697604576", "20279233 1 17988929959566353317", "20645477 56 18334853867049215005", "20645477 70 17131271225387510853", "20828058 44 18410573985156894876", "220451 1 17530965753042133450", "22485316 2 18409727339907856462", "23035841 295 18187645778201399880", "23402539 116 17603584119168792764", "23557571 272 18339361842884464900", "23559900 14 18271516559486089936", "23590187 156 8790879675277783812", "26918003 58 17989204837141026600", "300161 21 18040708139144595336", "4214541 1 18411417306291169620", "42788 4 18411417302565771604", "49783359 22 18272929444849457662", "57483677 66 18335136471665335530", "7062679 117 17676491665780829194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26174, 10, -2 }, { 1549, 10, -2 }, { 142, 10, -2 }, { 77, 10, -2 }, { 2057, 10, -2 }, { 24, 10, -2 }, { -7, 10, -2 }, { 79, 10, -2 }, { -73, 10, -2 }, { -243, 10, -2 }, { 5, 10, -2 }, { -49, 10, -2 }, { 12, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 465667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1713, 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, 13, 51, 169, 190, 12, 250, 230, 48, 127, 65, 269, 15, 268, 272, 31, 50, 249, 204, 87, 280, 205, 39, 200, 254, 118, 76, 227, 131, 288, 11, 240, 219, 176, 57, 25, 215, 141, 173, 97, 23, 229, 275, 26, 213, 81, 138, 79, 32, 103, 273, 21, 152, 228, 146, 245, 203, 60, 184, 41, 54, 16, 181, 154, 263, 53, 28, 214, 242, 100, 201, 35, 284, 164, 4, 47, 67, 260, 92, 55, 99, 37, 69, 265, 186, 126, 223, 8, 155, 252, 271, 78, 159, 147, 285, 139, 231, 216, 71, 225, 29, 226, 134, 45, 157, 234, 36, 115, 46, 193, 235, 116, 279, 281, 256, 133, 113, 220, 196, 278, 180, 93, 43, 59, 130, 121, 94, 277, 246, 64, 206, 3, 218, 34, 153, 255, 149, 274, 19, 239, 109, 89, 251, 195, 42, 95, 142, 178, 72, 270, 6, 156, 183, 243, 123, 62, 191, 151, 212, 14, 2, 49, 24, 259, 27, 161, 74, 10, 107, 207, 85, 286, 114, 236, 261, 88, 262, 282, 208, 187, 5, 119, 38, 177, 124, 287, 110, 194, 258, 9, 222, 120, 111, 244, 86, 22, 257, 58, 140, 61, 209, 283, 108, 166, 247, 162, 144, 56, 238, 202, 30, 98, 197, 137, 175, 75, 44, 168, 253, 143, 267, 104, 96, 145, 129, 125, 148, 188, 73, 7, 221, 80, 132, 248, 17, 20, 68, 167, 150, 105, 112, 122, 276, 18, 241, 136, 102, 90, 117, 199, 52, 232, 84, 266, 91, 224, 77, 182, 217, 210, 63, 160, 158, 83, 174, 237, 171, 70, 264, 106, 128, 192, 33, 135, 165, 172, 66, 233, 198, 82, 170, 101, 211, 189, 179, 40, 163, 185 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "11 0.29", "13 0.66", "2 -0.65", "3 -0.57", "32 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion" } } }, count { heavy-atom 13, 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 1 } } }