PC-Compounds ::= { { id { id cid 54656360 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { cl, o, o, o, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 28, 11, 14, 15, 21, 17, 20, 30, 10, 17, 18, 20, 26, 51, 24, 30, 55, 11, 12, 35, 15, 36, 13, 37, 38, 14, 39, 40, 16, 41, 42, 43, 20, 44, 45, 19, 46, 47, 48, 21, 22, 23, 24, 49, 25, 50, 25, 52, 27, 53, 54, 28, 29, 31, 32, 56, 33, 34, 57, 34, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, double, double, 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, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 41, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -47107, 10, -4 }, { -18646, 10, -4 }, { 6289, 10, -4 }, { 35818, 10, -4 }, { -33759, 10, -4 }, { 4865, 10, -3 }, { 15775, 10, -4 }, { -44015, 10, -4 }, { 52198, 10, -4 }, { 5716, 10, -4 }, { -6722, 10, -4 }, { 1366, 10, -4 }, { -8425, 10, -4 }, { -16371, 10, -4 }, { -484, 10, -3 }, { -29863, 10, -4 }, { 26705, 10, -4 }, { 14213, 10, -4 }, { 27578, 10, -4 }, { -35907, 10, -4 }, { 17439, 10, -4 }, { 39227, 10, -4 }, { 18945, 10, -4 }, { 4061, 10, -3 }, { 30501, 10, -4 }, { -51043, 10, -4 }, { -42647, 10, -4 }, { -40371, 10, -4 }, { -37066, 10, -4 }, { 5543, 10, -3 }, { -32512, 10, -4 }, { -29208, 10, -4 }, { 68971, 10, -4 }, { -2693, 10, -3 }, { 10457, 10, -4 }, { -8742, 10, -4 }, { -3592, 10, -4 }, { 10043, 10, -4 }, { -3069, 10, -4 }, { -15145, 10, -4 }, { -10655, 10, -4 }, { -427, 10, -3 }, { -13745, 10, -4 }, { -36896, 10, -4 }, { -28773, 10, -4 }, { 39, 10, -2 }, { 20853, 10, -4 }, { 16692, 10, -4 }, { 47177, 10, -4 }, { 11182, 10, -4 }, { -44921, 10, -4 }, { 30926, 10, -4 }, { -60308, 10, -4 }, { -54105, 10, -4 }, { 59114, 10, -4 }, { -38718, 10, -4 }, { -30632, 10, -4 }, { -24853, 10, -4 }, { 69166, 10, -4 }, { 76695, 10, -4 }, { 7102, 10, -3 }, { -20801, 10, -4 } }, y { { -684, 10, -4 }, { 20502, 10, -4 }, { 2945, 10, -4 }, { 26223, 10, -4 }, { -4859, 10, -4 }, { -3683, 10, -3 }, { 29948, 10, -4 }, { 3395, 10, -4 }, { -13744, 10, -4 }, { 25458, 10, -4 }, { 19272, 10, -4 }, { 36572, 10, -4 }, { 31262, 10, -4 }, { 19203, 10, -4 }, { 4547, 10, -4 }, { 18091, 10, -4 }, { 2221, 10, -3 }, { 43265, 10, -4 }, { 8132, 10, -4 }, { 4268, 10, -4 }, { -1054, 10, -4 }, { 3894, 10, -4 }, { -14488, 10, -4 }, { -9488, 10, -4 }, { -1866, 10, -3 }, { -8663, 10, -4 }, { -17604, 10, -4 }, { -14728, 10, -4 }, { -29031, 10, -4 }, { -26669, 10, -4 }, { -23278, 10, -4 }, { -37582, 10, -4 }, { -27119, 10, -4 }, { -34706, 10, -4 }, { 17795, 10, -4 }, { 24824, 10, -4 }, { 44643, 10, -4 }, { 41074, 10, -4 }, { 28417, 10, -4 }, { 39461, 10, -4 }, { 10016, 10, -4 }, { -1918, 10, -4 }, { 1189, 10, -4 }, { 25579, 10, -4 }, { 19932, 10, -4 }, { 44606, 10, -4 }, { 44703, 10, -4 }, { 50755, 10, -4 }, { 11, 10, -1 }, { -21713, 10, -4 }, { 11436, 10, -4 }, { -29173, 10, -4 }, { -5796, 10, -4 }, { -13891, 10, -4 }, { -6483, 10, -4 }, { -31418, 10, -4 }, { -21172, 10, -4 }, { -46474, 10, -4 }, { -20265, 10, -4 }, { -24242, 10, -4 }, { -37253, 10, -4 }, { -41358, 10, -4 } }, z { { -22492, 10, -4 }, { 2378, 10, -4 }, { -18252, 10, -4 }, { -20084, 10, -4 }, { 29952, 10, -4 }, { 11362, 10, -4 }, { -8615, 10, -4 }, { 10801, 10, -4 }, { 8154, 10, -4 }, { 1368, 10, -4 }, { -5532, 10, -4 }, { 1103, 10, -3 }, { 21498, 10, -4 }, { 1641, 10, -3 }, { -9413, 10, -4 }, { 23368, 10, -4 }, { -1284, 10, -3 }, { -1443, 10, -3 }, { -8522, 10, -4 }, { 22023, 10, -4 }, { -11378, 10, -4 }, { -2055, 10, -4 }, { -7856, 10, -4 }, { 165, 10, -3 }, { -1257, 10, -4 }, { 7062, 10, -4 }, { -1597, 10, -4 }, { -15054, 10, -4 }, { 4134, 10, -4 }, { 12491, 10, -4 }, { -22781, 10, -4 }, { -3594, 10, -4 }, { 1912, 10, -3 }, { -17051, 10, -4 }, { 7621, 10, -4 }, { -14773, 10, -4 }, { 5489, 10, -4 }, { 15993, 10, -4 }, { 30637, 10, -4 }, { 2433, 10, -3 }, { 18259, 10, -4 }, { -551, 10, -4 }, { -14839, 10, -4 }, { 19522, 10, -4 }, { 3413, 10, -3 }, { -178, 10, -2 }, { -22997, 10, -4 }, { -6859, 10, -4 }, { 97, 10, -4 }, { -10229, 10, -4 }, { 4659, 10, -4 }, { 1225, 10, -4 }, { 1969, 10, -4 }, { 16206, 10, -4 }, { 9906, 10, -4 }, { 14607, 10, -4 }, { -33278, 10, -4 }, { 869, 10, -4 }, { 2764, 10, -3 }, { 11932, 10, -4 }, { 22681, 10, -4 }, { -23063, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341FD6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102596, 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 { 50749, 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 { "10319688 77 18261104137137005780", "10815517 723 18268713810221936166", "11211813 140 18263628598528143978", "11456790 92 18410292507045954787", "12218070 45 18343013360040064890", "12788726 201 17702688634615072785", "14026016 164 18410291368099504122", "14114207 22 14254248650695811987", "14117953 113 18124608483279625021", "14251757 17 16805320041487409539", "14705955 166 14330640304568647003", "14844126 61 18194111928453264049", "14950920 106 17987506027768393450", "15297060 5 16340652082409013613", "15351339 4 17624980821276787185", "19315092 285 17482810652560363511", "19319366 153 17474388453140898438", "21033648 29 15626235627791565271", "21133410 171 16911397719496208855", "21133410 221 16756347436852046402", "21458453 9 17345169243120067434", "3459 110 16988547022684603882", "392239 28 17988917860506285200", "4394409 98 18268982112707419575", "463206 1 18199481011652241233", "5080951 261 17899118435173751312", "56638632 33 18411977005117865705", "86090 222 15751188883780350591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65728, 10, -2 }, { 1212, 10, -2 }, { 556, 10, -2 }, { 256, 10, -2 }, { 913, 10, -2 }, { 81, 10, -2 }, { 69, 10, -2 }, { -1359, 10, -2 }, { 401, 10, -2 }, { 221, 10, -2 }, { 13, 10, -2 }, { -16, 10, -1 }, { 62, 10, -2 }, { -531, 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 { 1395067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3632, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 131, 3, 155, 88, 87, 41, 117, 8, 103, 178, 90, 164, 128, 36, 184, 54, 124, 58, 186, 95, 7, 40, 97, 130, 83, 49, 28, 163, 115, 169, 33, 112, 51, 168, 165, 174, 92, 113, 118, 125, 99, 57, 13, 182, 162, 61, 143, 121, 27, 145, 71, 185, 5, 52, 147, 93, 183, 48, 53, 86, 19, 177, 50, 80, 76, 4, 91, 74, 75, 89, 167, 45, 26, 11, 6, 129, 158, 43, 14, 47, 69, 139, 187, 150, 104, 127, 66, 32, 30, 63, 141, 42, 126, 106, 180, 122, 73, 9, 35, 67, 172, 160, 15, 166, 108, 175, 82, 111, 179, 16, 101, 135, 109, 161, 181, 98, 176, 120, 56, 60, 136, 94, 46, 29, 17, 12, 144, 31, 154, 170, 37, 116, 114, 24, 107, 119, 173, 79, 133, 62, 38, 22, 153, 157, 149, 105, 68, 10, 188, 140, 77, 148, 132, 72, 85, 156, 59, 159, 21, 18, 134, 44, 34, 123, 138, 151, 152, 78, 146, 23, 20, 110, 55, 65, 142, 25, 70, 2, 171, 100, 96, 39, 102, 81, 64, 137 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.44", "27 -0.14", "28 0.18", "29 -0.15", "3 -0.36", "30 0.57", "31 -0.15", "32 -0.15", "33 0.06", "34 -0.15", "4 -0.57", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "52 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "62 0.15", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 84, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 19 21 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 27 28 29 31 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }