PC-Compounds ::= { { id { id cid 46902354 }, 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 }, element { cl, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 12, 16, 51, 7, 12, 13, 8, 19, 21, 11, 18, 42, 9, 11, 32, 9, 10, 33, 34, 35, 12, 16, 36, 14, 15, 37, 38, 15, 17, 39, 40, 20, 41, 18, 22, 23, 24, 43, 44, 45, 46, 47, 48, 49, 50, 25, 52, 26, 53, 27, 28, 26, 54, 55, 29, 56, 30, 57, 31, 58, 31, 59 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 20, bottom 10, below 41, 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 }, conformers { { x { { 79272, 10, -4 }, { -1142, 10, -3 }, { 20185, 10, -4 }, { -18183, 10, -4 }, { 22773, 10, -4 }, { -25189, 10, -4 }, { -14568, 10, -4 }, { 9356, 10, -4 }, { -871, 10, -4 }, { 5604, 10, -4 }, { -2546, 10, -3 }, { -8689, 10, -4 }, { -32476, 10, -4 }, { -37647, 10, -4 }, { -41205, 10, -4 }, { 7153, 10, -4 }, { -44963, 10, -4 }, { -36918, 10, -4 }, { 24386, 10, -4 }, { 5034, 10, -4 }, { 32902, 10, -4 }, { -57668, 10, -4 }, { -40986, 10, -4 }, { 38117, 10, -4 }, { -61847, 10, -4 }, { -53618, 10, -4 }, { 4843, 10, -3 }, { 4053, 10, -3 }, { 61153, 10, -4 }, { 53253, 10, -4 }, { 63564, 10, -4 }, { -14406, 10, -4 }, { 8919, 10, -4 }, { -1214, 10, -4 }, { 1005, 10, -4 }, { 1204, 10, -3 }, { -33948, 10, -4 }, { -35389, 10, -4 }, { -39467, 10, -4 }, { -51788, 10, -4 }, { 24, 10, -4 }, { -1754, 10, -3 }, { 1774, 10, -3 }, { 22428, 10, -4 }, { -5444, 10, -4 }, { 8247, 10, -4 }, { 11102, 10, -4 }, { 33134, 10, -4 }, { 31218, 10, -4 }, { 42882, 10, -4 }, { 26592, 10, -4 }, { -64198, 10, -4 }, { -34595, 10, -4 }, { -71633, 10, -4 }, { -57067, 10, -4 }, { 46699, 10, -4 }, { 32604, 10, -4 }, { 69086, 10, -4 }, { 54991, 10, -4 } }, y { { 25571, 10, -4 }, { -42473, 10, -4 }, { -21117, 10, -4 }, { -20298, 10, -4 }, { -8418, 10, -4 }, { 16484, 10, -4 }, { -6495, 10, -4 }, { -12893, 10, -4 }, { -2047, 10, -4 }, { -26023, 10, -4 }, { 2877, 10, -4 }, { -30434, 10, -4 }, { -24014, 10, -4 }, { -623, 10, -4 }, { -14833, 10, -4 }, { -25776, 10, -4 }, { 11337, 10, -4 }, { 21916, 10, -4 }, { 5828, 10, -4 }, { -39537, 10, -4 }, { -16246, 10, -4 }, { 14254, 10, -4 }, { 35286, 10, -4 }, { 10778, 10, -4 }, { 27582, 10, -4 }, { 37922, 10, -4 }, { 10369, 10, -4 }, { 15769, 10, -4 }, { 14954, 10, -4 }, { 20354, 10, -4 }, { 19947, 10, -4 }, { -681, 10, -3 }, { -14521, 10, -4 }, { 169, 10, -4 }, { 7343, 10, -4 }, { -33933, 10, -4 }, { -34413, 10, -4 }, { -23296, 10, -4 }, { -17073, 10, -4 }, { -16674, 10, -4 }, { -1885, 10, -3 }, { 21829, 10, -4 }, { 12079, 10, -4 }, { 8172, 10, -4 }, { -42646, 10, -4 }, { -39576, 10, -4 }, { -47119, 10, -4 }, { -14106, 10, -4 }, { -2701, 10, -3 }, { -14779, 10, -4 }, { -27665, 10, -4 }, { 6299, 10, -4 }, { 43348, 10, -4 }, { 29879, 10, -4 }, { 48205, 10, -4 }, { 6651, 10, -4 }, { 16112, 10, -4 }, { 146, 10, -2 }, { 24205, 10, -4 } }, z { { -753, 10, -3 }, { 3904, 10, -4 }, { -17425, 10, -4 }, { 5615, 10, -4 }, { 4318, 10, -4 }, { 6996, 10, -4 }, { 9877, 10, -4 }, { 8012, 10, -4 }, { 4805, 10, -4 }, { 1022, 10, -4 }, { 5636, 10, -4 }, { 4072, 10, -4 }, { 6382, 10, -4 }, { 194, 10, -4 }, { -2318, 10, -4 }, { -14243, 10, -4 }, { -2148, 10, -4 }, { 2203, 10, -4 }, { 7208, 10, -4 }, { -20246, 10, -4 }, { 1139, 10, -3 }, { -7511, 10, -4 }, { 1441, 10, -4 }, { 3517, 10, -4 }, { -834, 10, -3 }, { -3927, 10, -4 }, { 12901, 10, -4 }, { -9282, 10, -4 }, { 9487, 10, -4 }, { -12697, 10, -4 }, { -3312, 10, -4 }, { 2086, 10, -3 }, { 18893, 10, -4 }, { -594, 10, -3 }, { 10119, 10, -4 }, { 5098, 10, -4 }, { 3288, 10, -4 }, { 16937, 10, -4 }, { -12912, 10, -4 }, { -187, 10, -4 }, { -18847, 10, -4 }, { 10878, 10, -4 }, { 1136, 10, -4 }, { 17767, 10, -4 }, { -20065, 10, -4 }, { -30728, 10, -4 }, { -15173, 10, -4 }, { 22141, 10, -4 }, { 10321, 10, -4 }, { 7145, 10, -4 }, { -14165, 10, -4 }, { -10985, 10, -4 }, { 4884, 10, -4 }, { -12472, 10, -4 }, { -4659, 10, -4 }, { 22964, 10, -4 }, { -16711, 10, -4 }, { 1691, 10, -3 }, { -22713, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAC5200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913166, 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 { 56026, 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 { "10050765 1 18335419054116472122", "10290309 65 18340778082464628283", "10369192 42 18410012152369990981", "10411042 1 17616255123238838835", "105312 117 18411982498596983614", "10670039 82 18338517559793267504", "10675989 125 17905044755640104401", "11763715 3 17108488593331929182", "12107183 9 18116136797948920922", "12788726 201 18044365261127698283", "13150687 139 18341616992988282286", "13383661 66 14905618026345151487", "13540713 4 18265915600236723755", "14040221 304 18118379810575991181", "14294032 229 18341899649102351291", "14747281 78 17628943152526044837", "15064981 113 18129958878991592756", "15082195 135 17986956241157010998", "15163728 17 18410581656126721623", 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10, -2 }, { -384, 10, -2 }, { 156, 10, -2 }, { 107, 10, -2 }, { 66, 10, -2 }, { 35, 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 { 1336776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 10, 6, 7, 1, 12, 14, 9, 8, 4, 5, 3, 15, 11, 13 } } } } }, 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 -0.18", "10 0.06", "11 -0.33", "12 0.57", "13 0.3", "14 -0.18", "15 0.18", "16 0.28", "18 -0.15", "19 0.41", "2 -0.57", "21 0.27", "22 -0.15", "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", "31 0.18", "4 -0.66", "42 0.27", "5 -0.81", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.03", "7 0.48", "8 0.27" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 6 cation", "1 6 donor", "5 6 11 14 17 18 rings", "6 17 18 22 23 25 26 rings", "6 24 27 28 29 30 31 rings", "6 4 7 11 13 14 15 rings", "6 4 7 8 9 10 12 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }