PC-Compounds ::= { { id { id cid 62025245 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 11, 18, 21, 4, 7, 8, 5, 9, 6, 10, 8, 12, 11, 22, 23, 24, 13, 25, 14, 26, 15, 27, 28, 29, 14, 30, 31, 16, 17, 18, 32, 19, 33, 20, 20, 34, 35, 36, 37, 38 }, order { double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -2933, 10, -4 }, { -52978, 10, -4 }, { 16967, 10, -4 }, { 24983, 10, -4 }, { 37367, 10, -4 }, { 36496, 10, -4 }, { 3256, 10, -4 }, { 23837, 10, -4 }, { 22247, 10, -4 }, { 47533, 10, -4 }, { -6557, 10, -4 }, { 47188, 10, -4 }, { 32484, 10, -4 }, { 44939, 10, -4 }, { -211, 10, -2 }, { -30357, 10, -4 }, { -2543, 10, -3 }, { -43944, 10, -4 }, { -39017, 10, -4 }, { -48274, 10, -4 }, { -66708, 10, -4 }, { 2831, 10, -4 }, { 743, 10, -4 }, { 19192, 10, -4 }, { 12579, 10, -4 }, { 57295, 10, -4 }, { 43872, 10, -4 }, { 50288, 10, -4 }, { 55935, 10, -4 }, { 30686, 10, -4 }, { 52742, 10, -4 }, { -27168, 10, -4 }, { -18587, 10, -4 }, { -42384, 10, -4 }, { -58665, 10, -4 }, { -72473, 10, -4 }, { -70315, 10, -4 }, { -68514, 10, -4 } }, y { { 209, 10, -3 }, { 782, 10, -3 }, { -8103, 10, -4 }, { 3087, 10, -4 }, { -847, 10, -4 }, { -14771, 10, -4 }, { -8518, 10, -4 }, { -18944, 10, -4 }, { 16256, 10, -4 }, { 8819, 10, -4 }, { -2647, 10, -4 }, { -23302, 10, -4 }, { 25669, 10, -4 }, { 22029, 10, -4 }, { -2667, 10, -4 }, { 2648, 10, -4 }, { -8002, 10, -4 }, { 2631, 10, -4 }, { -8023, 10, -4 }, { -2704, 10, -4 }, { 748, 10, -3 }, { -2965, 10, -4 }, { -1902, 10, -3 }, { -28699, 10, -4 }, { 19181, 10, -4 }, { 614, 10, -3 }, { -33673, 10, -4 }, { -19648, 10, -4 }, { -23297, 10, -4 }, { 35987, 10, -4 }, { 29526, 10, -4 }, { 6849, 10, -4 }, { -12227, 10, -4 }, { -12177, 10, -4 }, { -3039, 10, -4 }, { 12009, 10, -4 }, { -28, 10, -2 }, { 13527, 10, -4 } }, z { { 12553, 10, -4 }, { 13001, 10, -4 }, { -36, 10, -2 }, { -334, 10, -3 }, { 1777, 10, -4 }, { 4576, 10, -4 }, { -8205, 10, -4 }, { 1164, 10, -4 }, { -7205, 10, -4 }, { 3113, 10, -4 }, { 1806, 10, -4 }, { 10145, 10, -4 }, { -5791, 10, -4 }, { -713, 10, -4 }, { -1575, 10, -4 }, { 7405, 10, -4 }, { -13715, 10, -4 }, { 4246, 10, -4 }, { -16873, 10, -4 }, { -7895, 10, -4 }, { 9127, 10, -4 }, { -17632, 10, -4 }, { -10043, 10, -4 }, { 1762, 10, -4 }, { -11161, 10, -4 }, { 7055, 10, -4 }, { 11308, 10, -4 }, { 19989, 10, -4 }, { 3559, 10, -4 }, { -8699, 10, -4 }, { 294, 10, -4 }, { 16911, 10, -4 }, { -20999, 10, -4 }, { -26329, 10, -4 }, { -10986, 10, -4 }, { 17259, 10, -4 }, { 7993, 10, -4 }, { 175, 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 "03B26E1D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 566272, 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 { 30539, 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 { "10411042 1 18047188554381171938", "10498660 4 16486981712404047345", "10554248 39 17845650323313848701", "10595046 47 18341046436595005943", "10688039 33 17822010882792605181", "10912923 1 18272645770875865215", "11405975 8 18333169479142890115", "11545043 162 16515961480464068647", "12107183 9 17908706129048699777", "12236239 1 18060135457688452590", "12403259 415 17240480295331546511", "12596602 18 18335708239286648123", "12616971 3 18342734100854560903", "12788726 201 17489039179482880633", "13167372 99 18340772529477758641", "13533116 47 18114465569553443010", "13675066 3 17095521807570066887", "13760787 5 18412538804220310007", "13785724 45 17836934395276620734", "13911852 28 17902219028169003258", "13955234 65 18261105280019994738", "14251764 75 17901959856593554932", "14341114 176 18187368709518308365", "14341114 328 18131071532702094935", "14739800 52 17488161872858084912", "15081414 286 18040154037219904612", "15238133 3 17489306360639436147", "15348495 7 17967540090498190761", "15475509 35 16298654002956991480", "17844677 252 18261110730048578453", "1813 80 18198065768890164302", "18186145 218 17603583028004428411", "18681886 176 17560797788595135156", "19050596 39 18202279191214005687", "19377110 9 18271526506920439099", "19433438 15 18059853965600516063", "19433438 28 17458625580041629589", "20511986 3 18131055052606832865", "20645477 56 17531241794463435775", "20645477 70 18261387841280838130", "20715895 44 17912083842113825209", "21033648 144 18335411430480086108", "21033648 29 17240470416906766053", "21033650 10 17130454374079041728", "21065198 48 18342736351443875903", "23557571 272 15195296295711612912", "23559900 14 16660365861836954390", "25147074 1 18202272628820566879", "268830 7 18410288108149883625", "300161 21 17988922279953863529", "3004659 81 17917716773062540134", "312425 54 17603597313872699249", "3472631 163 17489309732336962877", "34797466 226 15051448383582468425", "4340502 62 18187376428344978435", "474 4 18263643021175490324", "5104073 3 18337105760719126475", "542803 24 18202282506976003663", "633830 44 18272092694767603119", "67856867 119 18271515490139102592", "8272917 22 18410578379425455422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 1373, 10, -2 }, { 209, 10, -2 }, { 122, 10, -2 }, { 1361, 10, -2 }, { 36, 10, -2 }, { 13, 10, -2 }, { 243, 10, -2 }, { -316, 10, -2 }, { -421, 10, -2 }, { -2, 10, -2 }, { 138, 10, -2 }, { -13, 10, -2 }, { -185, 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 { 908147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 99, 160, 283, 151, 291, 278, 318, 37, 294, 316, 256, 264, 103, 321, 168, 240, 140, 192, 247, 95, 48, 266, 47, 221, 196, 203, 216, 260, 322, 186, 305, 138, 249, 68, 144, 24, 125, 265, 126, 268, 89, 262, 219, 303, 244, 149, 277, 209, 170, 269, 124, 243, 101, 273, 150, 222, 19, 227, 327, 223, 232, 238, 254, 76, 214, 182, 65, 39, 292, 115, 331, 237, 121, 257, 286, 34, 208, 263, 319, 159, 185, 206, 287, 98, 301, 288, 326, 20, 282, 167, 1, 198, 54, 165, 270, 280, 252, 49, 276, 215, 108, 172, 176, 226, 161, 231, 293, 248, 102, 295, 279, 271, 332, 83, 239, 274, 333, 275, 16, 308, 41, 135, 220, 40, 84, 9, 296, 313, 105, 33, 7, 77, 132, 18, 80, 233, 104, 315, 329, 173, 30, 56, 97, 60, 133, 166, 11, 156, 285, 272, 15, 325, 70, 117, 225, 187, 154, 289, 74, 284, 145, 67, 122, 323, 299, 111, 6, 250, 123, 38, 184, 228, 157, 62, 29, 242, 36, 153, 311, 147, 25, 328, 51, 5, 28, 304, 27, 63, 213, 189, 109, 195, 324, 75, 134, 91, 148, 307, 44, 188, 72, 183, 93, 310, 253, 130, 107, 85, 300, 261, 46, 136, 96, 212, 158, 131, 86, 314, 217, 8, 306, 201, 61, 137, 43, 255, 230, 190, 235, 78, 73, 164, 127, 312, 87, 180, 251, 202, 22, 210, 10, 88, 224, 35, 320, 114, 152, 53, 298, 297, 69, 81, 21, 179, 175, 258, 52, 317, 199, 197, 58, 32, 290, 191, 229, 128, 64, 141, 259, 241, 246, 118, 82, 155, 143, 146, 112, 92, 142, 193, 106, 330, 3, 119, 94, 207, 139, 120, 281, 194, 302, 177, 90, 45, 71, 181, 171, 50, 309, 236, 59, 66, 204, 200, 162, 26, 110, 267, 129, 13, 178, 31, 211, 205, 17, 57, 100, 79, 42, 174, 12, 218, 245, 163, 169, 4, 14, 113, 23, 234, 116, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.42", "12 0.18", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "24 0.15", "25 0.15", "26 0.15", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.15", "6 -0.18", "7 0.32", "8 -0.3", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 8 rings", "6 15 16 17 18 19 20 rings", "6 4 5 9 10 13 14 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 2 } } }