PC-Compounds ::= { { id { id cid 60481542 }, 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 }, element { s, 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, 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, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 2, 3, 5, 14, 13, 9, 12, 15, 16, 19, 17, 18, 23, 13, 20, 47, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 21, 22, 17, 39, 40, 18, 41, 42, 43, 44, 45, 46, 24, 25, 26, 27, 28, 48, 29, 49, 50, 51, 52, 26, 53, 27, 54, 55, 56, 30, 57, 30, 58, 31, 59, 60, 61 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 13, below 32, 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, 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 }, conformers { { x { { -36476, 10, -4 }, { -42889, 10, -4 }, { -26866, 10, -4 }, { -4411, 10, -4 }, { -29672, 10, -4 }, { 56811, 10, -4 }, { 8529, 10, -3 }, { 1379, 10, -4 }, { -21492, 10, -4 }, { -25636, 10, -4 }, { -3138, 10, -3 }, { -3857, 10, -3 }, { -7325, 10, -4 }, { -49242, 10, -4 }, { 6507, 10, -3 }, { 6315, 10, -3 }, { 78859, 10, -4 }, { 77008, 10, -4 }, { 4292, 10, -3 }, { 15227, 10, -4 }, { -46601, 10, -4 }, { -61945, 10, -4 }, { 98671, 10, -4 }, { 3587, 10, -3 }, { 36122, 10, -4 }, { 22024, 10, -4 }, { 22276, 10, -4 }, { -56666, 10, -4 }, { -72008, 10, -4 }, { -6937, 10, -3 }, { -80128, 10, -4 }, { -23113, 10, -4 }, { -33497, 10, -4 }, { -17415, 10, -4 }, { -23294, 10, -4 }, { -38065, 10, -4 }, { -39714, 10, -4 }, { -48394, 10, -4 }, { 60459, 10, -4 }, { 66111, 10, -4 }, { 64083, 10, -4 }, { 57118, 10, -4 }, { 77849, 10, -4 }, { 85014, 10, -4 }, { 81776, 10, -4 }, { 75943, 10, -4 }, { -2774, 10, -4 }, { -36819, 10, -4 }, { -64254, 10, -4 }, { 104961, 10, -4 }, { 98458, 10, -4 }, { 103609, 10, -4 }, { 4086, 10, -3 }, { 41415, 10, -4 }, { 17259, 10, -4 }, { 17104, 10, -4 }, { -54497, 10, -4 }, { -81872, 10, -4 }, { -85667, 10, -4 }, { -87148, 10, -4 }, { -75958, 10, -4 } }, y { { -9264, 10, -4 }, { -20552, 10, -4 }, { -1125, 10, -4 }, { -20222, 10, -4 }, { -14303, 10, -4 }, { 2933, 10, -4 }, { 1365, 10, -4 }, { 2452, 10, -4 }, { -4482, 10, -4 }, { -6103, 10, -4 }, { -20154, 10, -4 }, { -2145, 10, -3 }, { -851, 10, -3 }, { 1463, 10, -4 }, { 768, 10, -3 }, { -6891, 10, -4 }, { 12055, 10, -4 }, { -2054, 10, -4 }, { 2817, 10, -4 }, { 2572, 10, -4 }, { 1502, 10, -3 }, { -3629, 10, -4 }, { 5454, 10, -4 }, { -9172, 10, -4 }, { 14684, 10, -4 }, { -9295, 10, -4 }, { 14561, 10, -4 }, { 23483, 10, -4 }, { 4835, 10, -4 }, { 18391, 10, -4 }, { 27442, 10, -4 }, { 5809, 10, -4 }, { 1154, 10, -4 }, { -4689, 10, -4 }, { -27525, 10, -4 }, { -21594, 10, -4 }, { -31928, 10, -4 }, { -16872, 10, -4 }, { 16189, 10, -4 }, { -376, 10, -4 }, { -16527, 10, -4 }, { -8449, 10, -4 }, { 21165, 10, -4 }, { 14592, 10, -4 }, { -10062, 10, -4 }, { 6603, 10, -4 }, { 1152, 10, -3 }, { 19246, 10, -4 }, { -14139, 10, -4 }, { 7656, 10, -4 }, { 14322, 10, -4 }, { -2657, 10, -4 }, { -18615, 10, -4 }, { 2415, 10, -3 }, { -18954, 10, -4 }, { 23888, 10, -4 }, { 34033, 10, -4 }, { 755, 10, -4 }, { 31683, 10, -4 }, { 22059, 10, -4 }, { 35644, 10, -4 } }, z { { -14637, 10, -4 }, { -21119, 10, -4 }, { -21846, 10, -4 }, { 3174, 10, -4 }, { 112, 10, -4 }, { -67, 10, -3 }, { -2233, 10, -4 }, { 6052, 10, -4 }, { 7756, 10, -4 }, { 22337, 10, -4 }, { 22993, 10, -4 }, { 967, 10, -3 }, { 5369, 10, -4 }, { -8775, 10, -4 }, { 10504, 10, -4 }, { -9516, 10, -4 }, { 5508, 10, -4 }, { -1386, 10, -3 }, { 1008, 10, -4 }, { 4368, 10, -4 }, { -6819, 10, -4 }, { -608, 10, -3 }, { -6489, 10, -4 }, { -59, 10, -4 }, { 3757, 10, -4 }, { 1621, 10, -4 }, { 5437, 10, -4 }, { -2167, 10, -4 }, { -1427, 10, -4 }, { 528, 10, -4 }, { 5502, 10, -4 }, { 4496, 10, -4 }, { 24767, 10, -4 }, { 29421, 10, -4 }, { 23704, 10, -4 }, { 31528, 10, -4 }, { 6767, 10, -4 }, { 10644, 10, -4 }, { 15649, 10, -4 }, { 17888, 10, -4 }, { -4342, 10, -4 }, { -18547, 10, -4 }, { -546, 10, -4 }, { 14225, 10, -4 }, { -19643, 10, -4 }, { -20538, 10, -4 }, { 8081, 10, -4 }, { -8915, 10, -4 }, { -7575, 10, -4 }, { 2208, 10, -4 }, { -12926, 10, -4 }, { -11955, 10, -4 }, { -2045, 10, -4 }, { 4486, 10, -4 }, { 681, 10, -4 }, { 7544, 10, -4 }, { -712, 10, -4 }, { 613, 10, -4 }, { -2932, 10, -4 }, { 11961, 10, -4 }, { 11444, 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 "039AE00600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 865093, 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 { 50767, 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 { "10 15 14634869742866337106", "10165383 225 17894910712117893825", "10190206 1 13973414479496197731", "10391435 84 16343692266894761302", "106641 1 12685096981638745845", "11135609 99 8646187269868790273", "11135926 11 17603575323244887586", "11315181 36 16558752351134701611", "11411753 29 18117850016852190265", "11578821 258 17969791972508164212", "12082328 90 18408602586636547519", "12104220 1 17821727230900049237", "12539745 222 17458923634024679049", "13692115 27 16155693491185581595", "13914758 101 18201717349261660392", "14251764 18 17821442465149883282", "14294032 229 17822853061966609388", "14856354 85 17458626743651141567", "15064986 266 18270398425323256079", "15183329 4 18410568474713691634", "15461852 350 18272933864154345614", "15604295 49 18200867483083751360", "1577012 14 18336538331641789851", "19303781 99 10014419514062792945", "21033648 29 18336819900854755792", "21095123 145 8790881896282206896", "21360443 89 8502361209768350441", "21756936 100 18260264141024479043", "21927370 108 16806174410111435523", "22224240 67 8718827592047120964", "23198884 109 18335698339207649595", "23389318 12 12463278237829587832", "23559900 14 15840972481957886675", "3633792 109 17561085778652202866", "4073 2 18113901597814608178", "4098825 35 18272646870329217277", "4325135 7 11743840274356742152", "44280117 145 18191590958771220214", "44802255 64 17917989456837185071", "4516262 110 18116424848926574061", "504579 68 16845574214821855010", "5385378 56 17822286830066972882", "57527295 17 18410000044883908235", "5969126 39 13039189191385294315", "59755656 520 17822006506758415915", "6126387 218 18131063840864158464", "6691757 9 16588025740750598763", "9953998 17 8142089780029894287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60428, 10, -2 }, { 2768, 10, -2 }, { 219, 10, -2 }, { 158, 10, -2 }, { 4148, 10, -2 }, { 24, 10, -2 }, { -6, 10, -2 }, { 1402, 10, -2 }, { -494, 10, -2 }, { -474, 10, -2 }, { 48, 10, -2 }, { -136, 10, -2 }, { -76, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1273115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 49, 52, 17, 42, 128, 114, 142, 105, 139, 64, 138, 107, 141, 125, 92, 103, 118, 104, 4, 80, 23, 113, 110, 94, 147, 119, 54, 50, 133, 144, 72, 6, 136, 90, 16, 87, 21, 109, 69, 111, 126, 30, 120, 83, 127, 93, 10, 9, 27, 122, 129, 117, 123, 53, 11, 5, 95, 37, 62, 86, 140, 38, 99, 71, 97, 130, 12, 19, 67, 124, 84, 131, 96, 28, 115, 24, 73, 32, 77, 58, 60, 51, 56, 81, 57, 89, 98, 143, 25, 2, 7, 34, 148, 132, 82, 14, 66, 39, 20, 15, 13, 137, 78, 79, 26, 36, 135, 101, 85, 8, 146, 18, 44, 75, 100, 61, 63, 22, 106, 33, 91, 29, 149, 145, 59, 102, 70, 45, 31, 3, 48, 40, 88, 47, 55, 121, 116, 134, 43, 76, 46, 108, 35, 65, 74, 112, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "12 0.36", "13 0.57", "14 -0.01", "15 0.37", "16 0.37", "17 0.27", "18 0.27", "19 0.1", "2 -0.65", "20 0.12", "21 -0.15", "22 -0.15", "23 0.27", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.14", "31 0.14", "4 -0.57", "47 0.37", "48 0.15", "49 0.15", "5 -0.85", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.84", "7 -0.81", "8 -0.55", "9 0.42" } }, { 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 { 82, 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 6 cation", "1 7 cation", "1 8 donor", "5 5 9 10 11 12 rings", "6 14 21 22 28 29 30 rings", "6 19 20 24 25 26 27 rings", "6 6 7 15 16 17 18 rings" } } }, count { heavy-atom 31, 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 3 } } }