PC-Compounds ::= { { id { id cid 44495161 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, o, o, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43 }, aid2 { 10, 16, 15, 18, 68, 32, 11, 13, 15, 12, 19, 21, 22, 32, 67, 42, 43, 10, 11, 14, 44, 12, 45, 46, 47, 48, 49, 18, 20, 50, 51, 52, 53, 17, 17, 22, 23, 54, 55, 24, 56, 57, 58, 59, 60, 61, 62, 63, 25, 26, 64, 27, 28, 26, 65, 66, 29, 69, 30, 70, 31, 71, 31, 72, 33, 34, 35, 36, 37, 38, 39, 73, 40, 74, 42, 75, 43, 76, 41, 77, 41, 78, 79, 80, 81 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 20, bottom 18, below 50, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 5391, 10, -4 }, { 15918, 10, -4 }, { -12575, 10, -4 }, { -9201, 10, -4 }, { -2314, 10, -4 }, { 1365, 10, -4 }, { 2995, 10, -4 }, { 3496, 10, -4 }, { -13078, 10, -4 }, { -7166, 10, -4 }, { -14766, 10, -4 }, { -4084, 10, -4 }, { 431, 10, -4 }, { -2663, 10, -3 }, { 6419, 10, -4 }, { 3947, 10, -4 }, { 4381, 10, -4 }, { 19, 10, -3 }, { -603, 10, -4 }, { 13833, 10, -4 }, { 1561, 10, -3 }, { 2794, 10, -4 }, { 3592, 10, -4 }, { -331, 10, -4 }, { 1831, 10, -4 }, { 2218, 10, -4 }, { 9037, 10, -4 }, { -9442, 10, -4 }, { 9291, 10, -4 }, { -9187, 10, -4 }, { 179, 10, -4 }, { -2805, 10, -4 }, { 44, 10, -3 }, { -61, 10, -3 }, { -7217, 10, -4 }, { 8347, 10, -4 }, { -9815, 10, -4 }, { 10647, 10, -4 }, { -6967, 10, -4 }, { 8598, 10, -4 }, { 941, 10, -4 }, { -7324, 10, -4 }, { 12223, 10, -4 }, { -6349, 10, -4 }, { -14416, 10, -4 }, { -22286, 10, -4 }, { -18616, 10, -4 }, { 2524, 10, -4 }, { -13634, 10, -4 }, { -7392, 10, -4 }, { -26024, 10, -4 }, { -30499, 10, -4 }, { -33996, 10, -4 }, { 1691, 10, -4 }, { 7837, 10, -4 }, { -105, 10, -2 }, { 6635, 10, -4 }, { 22379, 10, -4 }, { 14227, 10, -4 }, { 15316, 10, -4 }, { 19936, 10, -4 }, { 21425, 10, -4 }, { 17308, 10, -4 }, { 403, 10, -3 }, { 1292, 10, -4 }, { 1639, 10, -4 }, { 6451, 10, -4 }, { -12462, 10, -4 }, { 16202, 10, -4 }, { -16843, 10, -4 }, { 1666, 10, -3 }, { -16369, 10, -4 }, { -13436, 10, -4 }, { 14377, 10, -4 }, { -18749, 10, -4 }, { 18311, 10, -4 }, { -12929, 10, -4 }, { 14755, 10, -4 }, { 1136, 10, -4 }, { -14203, 10, -4 }, { 20864, 10, -4 } }, y { { 7494, 10, -4 }, { 43564, 10, -4 }, { 61144, 10, -4 }, { -16654, 10, -4 }, { 34824, 10, -4 }, { -8676, 10, -4 }, { -9414, 10, -4 }, { -59757, 10, -4 }, { 13062, 10, -4 }, { 2663, 10, -4 }, { 26955, 10, -4 }, { -10721, 10, -4 }, { 4274, 10, -3 }, { 8449, 10, -4 }, { 35772, 10, -4 }, { 12873, 10, -4 }, { 2674, 10, -3 }, { 5766, 10, -3 }, { -20586, 10, -4 }, { 38636, 10, -4 }, { -5299, 10, -4 }, { 4506, 10, -4 }, { 32281, 10, -4 }, { -17285, 10, -4 }, { 10059, 10, -4 }, { 23912, 10, -4 }, { -23381, 10, -4 }, { -8125, 10, -4 }, { -20316, 10, -4 }, { -506, 10, -3 }, { -11155, 10, -4 }, { -18883, 10, -4 }, { -7983, 10, -4 }, { -33076, 10, -4 }, { -15437, 10, -4 }, { 2527, 10, -4 }, { -42815, 10, -4 }, { -36663, 10, -4 }, { -1238, 10, -3 }, { 5585, 10, -4 }, { -187, 10, -3 }, { -55892, 10, -4 }, { -50016, 10, -4 }, { 14517, 10, -4 }, { 829, 10, -4 }, { 3291, 10, -3 }, { 25894, 10, -4 }, { -17049, 10, -4 }, { -161, 10, -2 }, { 4063, 10, -3 }, { -1215, 10, -4 }, { 15667, 10, -4 }, { 7542, 10, -4 }, { 63443, 10, -4 }, { 60846, 10, -4 }, { -25019, 10, -4 }, { -28454, 10, -4 }, { 413, 10, -2 }, { 27835, 10, -4 }, { 43581, 10, -4 }, { -4455, 10, -4 }, { -12792, 10, -4 }, { 448, 10, -3 }, { 43038, 10, -4 }, { 4009, 10, -4 }, { 28193, 10, -4 }, { -12716, 10, -4 }, { 70726, 10, -4 }, { -30526, 10, -4 }, { -3324, 10, -4 }, { -25156, 10, -4 }, { 2093, 10, -4 }, { -23664, 10, -4 }, { 8439, 10, -4 }, { -40436, 10, -4 }, { -2959, 10, -3 }, { -18184, 10, -4 }, { 13768, 10, -4 }, { 511, 10, -4 }, { -6386, 10, -3 }, { -53345, 10, -4 } }, z { { -19134, 10, -4 }, { -2259, 10, -3 }, { -745, 10, -3 }, { -60292, 10, -4 }, { -10905, 10, -4 }, { 6017, 10, -4 }, { -41544, 10, -4 }, { -38979, 10, -4 }, { -4154, 10, -4 }, { -14019, 10, -4 }, { -10735, 10, -4 }, { -7304, 10, -4 }, { 1035, 10, -4 }, { 134, 10, -3 }, { -21805, 10, -4 }, { -31642, 10, -4 }, { -33291, 10, -4 }, { -2211, 10, -4 }, { 14326, 10, -4 }, { 7001, 10, -4 }, { 5344, 10, -4 }, { -42765, 10, -4 }, { -46099, 10, -4 }, { 29013, 10, -4 }, { -55521, 10, -4 }, { -57182, 10, -4 }, { 37359, 10, -4 }, { 3427, 10, -3 }, { 50965, 10, -4 }, { 47875, 10, -4 }, { 56223, 10, -4 }, { -50069, 10, -4 }, { 70336, 10, -4 }, { -46234, 10, -4 }, { 79301, 10, -4 }, { 74978, 10, -4 }, { -49945, 10, -4 }, { -389, 10, -2 }, { 92909, 10, -4 }, { 88585, 10, -4 }, { 97551, 10, -4 }, { -46105, 10, -4 }, { -35555, 10, -4 }, { 4372, 10, -4 }, { -22082, 10, -4 }, { -5408, 10, -4 }, { -2094, 10, -3 }, { -13317, 10, -4 }, { -6664, 10, -4 }, { 8433, 10, -4 }, { 6393, 10, -4 }, { 8617, 10, -4 }, { -6719, 10, -4 }, { 6976, 10, -4 }, { -9325, 10, -4 }, { 12539, 10, -4 }, { 11806, 10, -4 }, { 718, 10, -4 }, { 8742, 10, -4 }, { 16667, 10, -4 }, { 1538, 10, -3 }, { -156, 10, -4 }, { 784, 10, -4 }, { -47576, 10, -4 }, { -64511, 10, -4 }, { -6715, 10, -3 }, { -32604, 10, -4 }, { -9106, 10, -4 }, { 33397, 10, -4 }, { 27949, 10, -4 }, { 57332, 10, -4 }, { 51813, 10, -4 }, { 7585, 10, -3 }, { 68126, 10, -4 }, { -55619, 10, -4 }, { -3594, 10, -3 }, { 9989, 10, -3 }, { 92202, 10, -4 }, { 108146, 10, -4 }, { -48736, 10, -4 }, { -29897, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6F13900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1594659, 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 { 60899, 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 { "10290309 65 15175204803767883700", "10462674 296 14588888377580386410", "10940486 97 15670316105357917796", "11049842 53 13666775945874145695", "14068700 675 15738999319605980746", "14856354 85 15457517763269235754", "15444296 121 15672849444362014606", "15876981 60 15812183861891685640", "16989713 51 15242755779249876738", "17686467 74 15454984526911747545", "18393751 57 15897481714500802221", "18608769 82 15673412381456648171", "19611394 137 15745472204704175035", "22899556 105 16095922866088003434", "22956985 138 15519452243664650854", "3552219 110 16108870792478846051", "4073 2 15818374133330722218", "44802255 64 14295030288531584886", "5265222 85 15533521413875213956", "6673363 416 16102107588882098712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 84152, 10, -2 }, { 2156, 10, -2 }, { 85, 10, -1 }, { 136, 10, -2 }, { 6082, 10, -2 }, { 154, 10, -2 }, { 36, 10, -2 }, { -1501, 10, -2 }, { -91, 10, -2 }, { -175, 10, -1 }, { -65, 10, -2 }, { 5, 10, -2 }, { 31, 10, -2 }, { 36, 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 { 1820955, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 33, 49, 51, 24, 10, 29, 45, 31, 22, 5, 28, 8, 21, 18, 36, 6, 50, 47, 48, 11, 41, 12, 37, 25, 19, 14, 17, 35, 1, 39, 20, 23, 42, 30, 15, 16, 4, 13, 27, 38, 7, 26, 46, 34, 43, 3, 44, 40, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 0.28", "11 0.3", "12 0.27", "13 0.3", "15 0.54", "16 0.08", "17 0.09", "18 0.28", "19 0.41", "2 -0.57", "21 0.27", "22 0.12", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "32 0.54", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 0.16", "43 0.16", "5 -0.66", "6 -0.81", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.4", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.62", "80 0.15", "81 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 16 17 22 23 25 26 rings", "6 24 27 28 29 30 31 rings", "6 33 35 36 39 40 41 rings", "6 8 34 37 38 42 43 rings" } } }, count { heavy-atom 43, 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 2 } } }