PC-Compounds ::= { { id { id cid 54147296 }, 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 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity any, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity any, type planar } }, 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 }, conformers { { x { { 61062, 10, -4 }, { 695, 10, -2 }, { -1215, 10, -3 }, { -25005, 10, -4 }, { -111, 10, -3 }, { -22099, 10, -4 }, { -7451, 10, -4 }, { -8595, 10, -4 }, { -38283, 10, -4 }, { 11934, 10, -4 }, { -13716, 10, -4 }, { -182, 10, -3 }, { 11322, 10, -4 }, { -49342, 10, -4 }, { -42668, 10, -4 }, { 23645, 10, -4 }, { -6297, 10, -3 }, { -74152, 10, -4 }, { 36231, 10, -4 }, { -87975, 10, -4 }, { 47944, 10, -4 }, { 48885, 10, -4 }, { 6068, 10, -3 }, { -92898, 10, -4 }, { -98323, 10, -4 }, { 59723, 10, -4 }, { 71969, 10, -4 }, { 73153, 10, -4 }, { 62509, 10, -4 }, { -25817, 10, -4 }, { 741, 10, -4 }, { -23438, 10, -4 }, { -28226, 10, -4 }, { -6368, 10, -4 }, { -3026, 10, -4 }, { -17339, 10, -4 }, { -1752, 10, -4 }, { -37363, 10, -4 }, { -16888, 10, -4 }, { -4141, 10, -4 }, { -20868, 10, -4 }, { 92, 10, -4 }, { -8568, 10, -4 }, { 12934, 10, -4 }, { 19039, 10, -4 }, { -50366, 10, -4 }, { -46664, 10, -4 }, { -51744, 10, -4 }, { -3531, 10, -3 }, { -44436, 10, -4 }, { 23167, 10, -4 }, { -62169, 10, -4 }, { -66044, 10, -4 }, { -75095, 10, -4 }, { -71012, 10, -4 }, { 36539, 10, -4 }, { -86971, 10, -4 }, { 3977, 10, -3 }, { 5123, 10, -3 }, { -92955, 10, -4 }, { -103105, 10, -4 }, { -86684, 10, -4 }, { -99895, 10, -4 }, { -107958, 10, -4 }, { -95028, 10, -4 }, { 5668, 10, -3 }, { 81534, 10, -4 }, { 76852, 10, -4 }, { 8053, 10, -3 }, { 72138, 10, -4 }, { 54521, 10, -4 }, { 67978, 10, -4 }, { 76855, 10, -4 } }, y { { 3309, 10, -3 }, { 1145, 10, -4 }, { -6494, 10, -4 }, { -3913, 10, -4 }, { 2207, 10, -4 }, { 9034, 10, -4 }, { 7477, 10, -4 }, { -21595, 10, -4 }, { -337, 10, -3 }, { -5023, 10, -4 }, { -1926, 10, -4 }, { -26107, 10, -4 }, { -18712, 10, -4 }, { 3574, 10, -4 }, { -17564, 10, -4 }, { 213, 10, -4 }, { 3644, 10, -4 }, { 9907, 10, -4 }, { -6657, 10, -4 }, { 10913, 10, -4 }, { -1427, 10, -4 }, { 12416, 10, -4 }, { -8446, 10, -4 }, { -309, 10, -3 }, { 178, 10, -2 }, { 20859, 10, -4 }, { -349, 10, -4 }, { 13471, 10, -4 }, { -21079, 10, -4 }, { -11734, 10, -4 }, { 11042, 10, -4 }, { 1784, 10, -3 }, { 10222, 10, -4 }, { 387, 10, -4 }, { 16987, 10, -4 }, { -27897, 10, -4 }, { -23763, 10, -4 }, { 2436, 10, -4 }, { 8541, 10, -4 }, { -2683, 10, -4 }, { -8085, 10, -4 }, { -36902, 10, -4 }, { -24618, 10, -4 }, { -17955, 10, -4 }, { -25364, 10, -4 }, { -1368, 10, -4 }, { 14019, 10, -4 }, { -17657, 10, -4 }, { -22592, 10, -4 }, { -23702, 10, -4 }, { 992, 10, -3 }, { 895, 10, -3 }, { -6601, 10, -4 }, { 4256, 10, -4 }, { 20029, 10, -4 }, { -16421, 10, -4 }, { 16811, 10, -4 }, { 18391, 10, -4 }, { 11437, 10, -4 }, { -979, 10, -3 }, { -2648, 10, -4 }, { -7577, 10, -4 }, { 12224, 10, -4 }, { 18648, 10, -4 }, { 27905, 10, -4 }, { 23314, 10, -4 }, { -5609, 10, -4 }, { 12494, 10, -4 }, { 19588, 10, -4 }, { -2598, 10, -3 }, { -26842, 10, -4 }, { 38319, 10, -4 }, { 6291, 10, -4 } }, z { { 9349, 10, -4 }, { -18378, 10, -4 }, { 5708, 10, -4 }, { -287, 10, -3 }, { -123, 10, -3 }, { -10454, 10, -4 }, { -14164, 10, -4 }, { 5783, 10, -4 }, { 4583, 10, -4 }, { -3498, 10, -4 }, { 20351, 10, -4 }, { -7146, 10, -4 }, { -9777, 10, -4 }, { -3583, 10, -4 }, { 8253, 10, -4 }, { 46, 10, -3 }, { 3418, 10, -4 }, { -5019, 10, -4 }, { -942, 10, -4 }, { 1708, 10, -4 }, { 3014, 10, -4 }, { 8928, 10, -4 }, { 1566, 10, -4 }, { 5484, 10, -4 }, { -7193, 10, -4 }, { 2183, 10, -4 }, { -4389, 10, -4 }, { 2118, 10, -4 }, { 5735, 10, -4 }, { -1055, 10, -3 }, { 5058, 10, -4 }, { -4055, 10, -4 }, { -19444, 10, -4 }, { -22458, 10, -4 }, { -17307, 10, -4 }, { 7438, 10, -4 }, { 14103, 10, -4 }, { 13817, 10, -4 }, { 20999, 10, -4 }, { 25647, 10, -4 }, { 25888, 10, -4 }, { -6735, 10, -4 }, { -15653, 10, -4 }, { -20596, 10, -4 }, { -5797, 10, -4 }, { -13331, 10, -4 }, { -5535, 10, -4 }, { 14343, 10, -4 }, { 14535, 10, -4 }, { -641, 10, -4 }, { 52, 10, -2 }, { 12978, 10, -4 }, { 5581, 10, -4 }, { -14387, 10, -4 }, { -789, 10, -3 }, { -5633, 10, -4 }, { 10905, 10, -4 }, { 8714, 10, -4 }, { 19629, 10, -4 }, { -318, 10, -3 }, { 9443, 10, -4 }, { 13292, 10, -4 }, { -16488, 10, -4 }, { -2058, 10, -4 }, { -9825, 10, -4 }, { -8065, 10, -4 }, { -3361, 10, -4 }, { 12411, 10, -4 }, { -3223, 10, -4 }, { 4721, 10, -4 }, { 10295, 10, -4 }, { 4947, 10, -4 }, { -22117, 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 "033A38E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842928, 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 { 50942, 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 18113337505642141017", "10076449 9 10087639316905650851", "11181472 205 18059583421336809265", "12082328 90 8646497310820270363", "12516196 113 11746935395626416662", "12664476 115 18259982683196547940", "12838862 33 17603855707937727773", "13150687 139 17775292642370838487", "13533116 47 17604139338598053642", "13617811 41 15267347322976900344", "13685833 64 8142085364070297166", "14251764 18 17676488363235743435", "14937079 2 18334859463159915525", "15131766 46 17913760898015207640", "15183329 4 14189582944466117308", "15301273 46 18186522094618929747", "15461852 350 18131630119686292055", "15840311 113 18333732420363789669", "16120349 18 18341608205274184573", "18335252 114 17704069598906349128", "18335252 98 9007057968082411346", "21033648 29 18339628053926856312", "21150785 3 16200429153291032379", "21521721 280 18412823586538038403", "21792934 111 18187358814151392572", "22224240 67 18334012792193281347", "23559900 14 16805611429507115180", "249057 3 16056589976724584709", "335352 9 18113339721977284263", "3633792 109 18202569466356880536", "395649 100 18336260254755357151", "5758199 1 18408040698246455619", "59682541 35 18114185242208466033", "67123 10 18413106165869814325", "9663363 56 17988923354713695226", "9962374 69 11386665039609120529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58507, 10, -2 }, { 2783, 10, -2 }, { 227, 10, -2 }, { 119, 10, -2 }, { 3334, 10, -2 }, { 11, 10, -2 }, { -2, 10, -2 }, { 1491, 10, -2 }, { -19, 10, -2 }, { -243, 10, -2 }, { -21, 10, -2 }, { -28, 10, -2 }, { 2, 10, -2 }, { 156, 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 { 1196855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 32, 19, 54, 44, 30, 18, 50, 69, 68, 71, 53, 14, 57, 13, 65, 61, 63, 31, 2, 35, 42, 3, 56, 64, 38, 52, 46, 62, 21, 37, 73, 39, 67, 15, 6, 16, 29, 23, 20, 12, 34, 9, 70, 66, 17, 24, 58, 27, 51, 33, 8, 7, 40, 10, 45, 25, 49, 28, 48, 5, 43, 36, 47, 41, 55, 59, 26, 74, 11, 72, 60, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 24 25 hydrophobe", "5 3 4 5 6 7 rings", "5 9 14 17 18 20 hydrophobe", "6 21 22 23 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }