PC-Compounds ::= { { id { id cid 11969542 }, 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, 63, 64, 65, 66 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31 }, aid2 { 7, 9, 13, 29, 26, 62, 28, 32, 29, 32, 8, 9, 10, 12, 15, 19, 13, 33, 11, 17, 34, 14, 16, 35, 13, 22, 36, 37, 18, 21, 24, 16, 38, 39, 40, 41, 20, 42, 43, 20, 23, 44, 45, 46, 47, 48, 49, 25, 50, 51, 27, 28, 26, 52, 53, 54, 55, 56, 26, 57, 58, 59, 30, 60, 61, 31, 32, 63, 64, 65, 66 }, order { 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, 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, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 17, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 22, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 12, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 21, bottom 18, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 23, bottom 20, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 25, bottom 23, below 59, parity counterclockwise, 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, 63, 64, 65, 66 }, conformers { { x { { 3887, 10, -4 }, { 28847, 10, -4 }, { -67797, 10, -4 }, { 4346, 10, -3 }, { 23845, 10, -4 }, { 65649, 10, -4 }, { -2075, 10, -4 }, { 6737, 10, -4 }, { 5195, 10, -4 }, { -16837, 10, -4 }, { -23426, 10, -4 }, { 17108, 10, -4 }, { 18541, 10, -4 }, { -38694, 10, -4 }, { -1163, 10, -4 }, { -15005, 10, -4 }, { -24617, 10, -4 }, { -46169, 10, -4 }, { 13302, 10, -4 }, { -39452, 10, -4 }, { -45621, 10, -4 }, { 30028, 10, -4 }, { -47727, 10, -4 }, { -40511, 10, -4 }, { -46869, 10, -4 }, { -54202, 10, -4 }, { 41802, 10, -4 }, { 31336, 10, -4 }, { 30429, 10, -4 }, { 53599, 10, -4 }, { 41578, 10, -4 }, { 54825, 10, -4 }, { 52, 10, -4 }, { -17284, 10, -4 }, { -22717, 10, -4 }, { 1228, 10, -3 }, { 20527, 10, -4 }, { -2557, 10, -4 }, { 4074, 10, -4 }, { -14097, 10, -4 }, { -19626, 10, -4 }, { -2046, 10, -3 }, { -23392, 10, -4 }, { -56335, 10, -4 }, { 5852, 10, -4 }, { 212, 10, -2 }, { 175, 10, -2 }, { -44558, 10, -4 }, { -4064, 10, -3 }, { -40513, 10, -4 }, { -5574, 10, -3 }, { -38025, 10, -4 }, { -53918, 10, -4 }, { -3574, 10, -3 }, { -36388, 10, -4 }, { -51142, 10, -4 }, { -52325, 10, -4 }, { -3694, 10, -3 }, { -54235, 10, -4 }, { 41295, 10, -4 }, { 23828, 10, -4 }, { -71675, 10, -4 }, { 6246, 10, -3 }, { 39196, 10, -4 }, { 50919, 10, -4 }, { 42773, 10, -4 } }, y { { -20647, 10, -4 }, { -1849, 10, -3 }, { 8892, 10, -4 }, { 28131, 10, -4 }, { -39394, 10, -4 }, { 28903, 10, -4 }, { -8428, 10, -4 }, { 3941, 10, -4 }, { -18272, 10, -4 }, { -8135, 10, -4 }, { 5487, 10, -4 }, { 2493, 10, -4 }, { -12693, 10, -4 }, { 5984, 10, -4 }, { 1707, 10, -3 }, { 16802, 10, -4 }, { -19778, 10, -4 }, { -6091, 10, -4 }, { 3868, 10, -4 }, { -19507, 10, -4 }, { 19136, 10, -4 }, { 9856, 10, -4 }, { -4573, 10, -4 }, { 5448, 10, -4 }, { 20521, 10, -4 }, { 8642, 10, -4 }, { 446, 10, -3 }, { 21234, 10, -4 }, { -3202, 10, -3 }, { 10652, 10, -4 }, { -36705, 10, -4 }, { 23215, 10, -4 }, { -24388, 10, -4 }, { -9447, 10, -4 }, { 668, 10, -3 }, { 6424, 10, -4 }, { -1453, 10, -3 }, { 19217, 10, -4 }, { 2572, 10, -3 }, { 15547, 10, -4 }, { 26557, 10, -4 }, { -29356, 10, -4 }, { -19622, 10, -4 }, { -6505, 10, -4 }, { 1336, 10, -4 }, { -3681, 10, -4 }, { 13472, 10, -4 }, { -27651, 10, -4 }, { -21687, 10, -4 }, { 27953, 10, -4 }, { 19542, 10, -4 }, { -5377, 10, -4 }, { -12847, 10, -4 }, { -3254, 10, -4 }, { 14378, 10, -4 }, { 5013, 10, -4 }, { 2978, 10, -3 }, { 21528, 10, -4 }, { 9479, 10, -4 }, { -4359, 10, -4 }, { 27004, 10, -4 }, { 17291, 10, -4 }, { 6794, 10, -4 }, { -34482, 10, -4 }, { -31852, 10, -4 }, { -47523, 10, -4 } }, z { { 9101, 10, -4 }, { -911, 10, -4 }, { -13728, 10, -4 }, { 3728, 10, -4 }, { -938, 10, -3 }, { -1148, 10, -4 }, { 3983, 10, -4 }, { 5752, 10, -4 }, { -4826, 10, -4 }, { 7479, 10, -4 }, { 4023, 10, -4 }, { -6127, 10, -4 }, { -8813, 10, -4 }, { 7909, 10, -4 }, { 384, 10, -3 }, { 10247, 10, -4 }, { 1152, 10, -4 }, { 1353, 10, -4 }, { 19708, 10, -4 }, { 4661, 10, -4 }, { 3244, 10, -4 }, { -4599, 10, -4 }, { -13973, 10, -4 }, { 23306, 10, -4 }, { -11916, 10, -4 }, { -18025, 10, -4 }, { -10886, 10, -4 }, { 2296, 10, -4 }, { -2169, 10, -4 }, { -9824, 10, -4 }, { 6681, 10, -4 }, { -2138, 10, -4 }, { -12032, 10, -4 }, { 18371, 10, -4 }, { -6871, 10, -4 }, { -15217, 10, -4 }, { -1945, 10, -3 }, { -6835, 10, -4 }, { 796, 10, -3 }, { 21094, 10, -4 }, { 8504, 10, -4 }, { 4516, 10, -4 }, { -9741, 10, -4 }, { 5524, 10, -4 }, { 27356, 10, -4 }, { 20475, 10, -4 }, { 22756, 10, -4 }, { -625, 10, -4 }, { 15341, 10, -4 }, { 7244, 10, -4 }, { 7519, 10, -4 }, { -18987, 10, -4 }, { -17667, 10, -4 }, { 27875, 10, -4 }, { 28126, 10, -4 }, { 25963, 10, -4 }, { -14103, 10, -4 }, { -16433, 10, -4 }, { -28949, 10, -4 }, { -17154, 10, -4 }, { 7359, 10, -4 }, { -16723, 10, -4 }, { -14732, 10, -4 }, { 17113, 10, -4 }, { 3744, 10, -4 }, { 5601, 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 "00B6A40600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1173356, 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 { 50885, 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 { "10675989 125 18191021214284505395", "1100329 8 17691136933135410752", "11135926 11 18413114956766048964", "11578080 2 17967808302135876085", "12422481 6 18187348923305485512", "12788726 201 16915677886402894065", "131258 43 17415576316098226878", "13140716 1 18338814316110968387", "13224815 77 18413111654210362267", "13540713 4 18187943771570226843", "13540713 5 17916033356177786889", "13631057 29 18057043729939372735", "13782708 43 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name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.3", "10 0.09", "12 0.14", "13 0.38", "2 -0.43", "22 -0.14", "26 0.28", "27 -0.15", "28 -0.07", "29 0.66", "3 -0.68", "30 -0.14", "31 0.06", "32 0.71", "33 0.1", "4 -0.23", "5 -0.57", "6 -0.57", "60 0.15", "61 0.15", "62 0.4", "63 0.15", "7 -0.04", "8 0.09", "9 -0.05" } }, { 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 { 52, 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "6 1 7 8 9 12 13 rings", "6 10 11 14 17 18 20 rings", "6 14 18 21 23 25 26 rings", "6 4 22 27 28 30 32 rings", "6 7 8 10 11 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }