PC-Compounds ::= { { id { id cid 5904427 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 6, 13, 13, 14, 11, 12, 14, 16, 16, 37, 38, 9, 10, 13, 23, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 15, 32, 33, 34, 17, 18, 19, 20, 35, 21, 36, 22, 39, 22, 40 }, order { single, single, single, double, double, 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, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 2, right 16, rtop 17, rbottom 7, parity opposite, 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 }, conformers { { x { { -76365, 10, -4 }, { -1003, 10, -4 }, { 8796, 10, -4 }, { 6721, 10, -3 }, { 48812, 10, -4 }, { -12822, 10, -4 }, { -22405, 10, -4 }, { 22138, 10, -4 }, { 31739, 10, -4 }, { 2813, 10, -3 }, { 41158, 10, -4 }, { 43366, 10, -4 }, { 9401, 10, -4 }, { 60715, 10, -4 }, { 6565, 10, -3 }, { -23042, 10, -4 }, { -36439, 10, -4 }, { -36993, 10, -4 }, { -47566, 10, -4 }, { -49461, 10, -4 }, { -60035, 10, -4 }, { -60983, 10, -4 }, { 19699, 10, -4 }, { 26325, 10, -4 }, { 37836, 10, -4 }, { 24373, 10, -4 }, { 24853, 10, -4 }, { 48045, 10, -4 }, { 35563, 10, -4 }, { 47288, 10, -4 }, { 46979, 10, -4 }, { 74029, 10, -4 }, { 57764, 10, -4 }, { 69148, 10, -4 }, { -28162, 10, -4 }, { -4709, 10, -3 }, { -30443, 10, -4 }, { -1351, 10, -3 }, { -50053, 10, -4 }, { -68924, 10, -4 } }, y { { -16692, 10, -4 }, { 10041, 10, -4 }, { -10108, 10, -4 }, { -3446, 10, -4 }, { -1555, 10, -4 }, { 2497, 10, -4 }, { 2345, 10, -3 }, { 9759, 10, -4 }, { 4283, 10, -4 }, { 9666, 10, -4 }, { -6345, 10, -4 }, { 9949, 10, -4 }, { 1839, 10, -4 }, { -7397, 10, -4 }, { -19241, 10, -4 }, { 9995, 10, -4 }, { 3295, 10, -4 }, { -10006, 10, -4 }, { 1075, 10, -3 }, { -1625, 10, -3 }, { 4508, 10, -4 }, { -8994, 10, -4 }, { 20055, 10, -4 }, { 276, 10, -4 }, { 12603, 10, -4 }, { 1831, 10, -3 }, { 766, 10, -4 }, { -9559, 10, -4 }, { -1518, 10, -3 }, { 10149, 10, -4 }, { 1899, 10, -3 }, { -23905, 10, -4 }, { -2673, 10, -3 }, { -15946, 10, -4 }, { -15805, 10, -4 }, { 21202, 10, -4 }, { 28832, 10, -4 }, { 28327, 10, -4 }, { -26771, 10, -4 }, { 10274, 10, -4 } }, z { { -2243, 10, -4 }, { 2322, 10, -4 }, { 8202, 10, -4 }, { -15061, 10, -4 }, { -971, 10, -4 }, { 2365, 10, -4 }, { -3685, 10, -4 }, { 5605, 10, -4 }, { 16227, 10, -4 }, { -8505, 10, -4 }, { 10611, 10, -4 }, { -8216, 10, -4 }, { 5606, 10, -4 }, { -535, 10, -3 }, { 2595, 10, -4 }, { -736, 10, -4 }, { -1125, 10, -4 }, { -449, 10, -3 }, { 1917, 10, -4 }, { -4837, 10, -4 }, { 1572, 10, -4 }, { -1805, 10, -4 }, { 8551, 10, -4 }, { 24879, 10, -4 }, { 20005, 10, -4 }, { -14112, 10, -4 }, { -14044, 10, -4 }, { 18481, 10, -4 }, { 7338, 10, -4 }, { -18439, 10, -4 }, { -3174, 10, -4 }, { -2678, 10, -4 }, { 3687, 10, -4 }, { 12412, 10, -4 }, { -6978, 10, -4 }, { 4786, 10, -4 }, { -6726, 10, -4 }, { -3482, 10, -4 }, { -7508, 10, -4 }, { 4002, 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 "005A182B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529296, 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 { 30446, 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 11672060860955524806", "10087517 78 8790892873997666623", "10299344 5 18409452483766022779", "10595046 47 18334579027569980276", "10693767 8 17968935259486388714", "10730089 47 18411697665167116650", "11089746 13 8934992655492406314", "11315181 36 18131354120402493625", "11524674 6 16702301265538044847", "117890 112 8718829790426505804", "11963148 33 18411410730976762975", "11991303 11 15574727918750794138", "12166972 35 18408044026197939060", "12236239 1 18261112980474518773", "125118 31 8935004780143508486", "13288520 33 18412825794393964469", "13533116 47 16805874113574664544", "13668630 136 18334294266515955350", "13673619 4 18131069346495390689", "13685833 64 17775287178966169594", "13782708 43 17632289116564242199", "14123256 10 17603585239859727746", "14123256 34 18412547639152563243", "14341114 176 17632291315434569161", "14347332 77 18261387789651306492", "14556957 393 16733274456178120309", "15048467 5 8718825388406780910", "15142383 8 15051739650884017760", "15183329 4 18260831492481063434", "15348495 7 16128363934858362355", "15475509 35 18059283268138626826", "16079462 125 12251901516329087710", "17844677 252 17918277566863576281", "18222031 100 17894623768761949172", "18335252 114 15213308526254640470", "18681886 176 18335417993528074832", "20554085 129 11602815851958247045", "21150785 3 17022904570619230326", "21267235 1 18409450323940720435", "21521239 73 18040436573301171058", "21623969 137 16558755602556528174", "220451 1 18113615669077740985", "221357 26 17313101947720078484", "2297311 6 18342458132215957593", "23035841 295 18412263934956015555", "23081809 10 17095797733275198305", "23522609 53 18192742010143964436", "23559900 14 18336542832224703993", "246663 6 18131637793764182119", "29717793 49 18260552216944002004", "300161 21 9439407930182572641", "3004659 81 18260545640721447584", "351380 3 18334572451795292713", "4325135 7 18259703393798696751", "4340502 62 14620796007100543924", "465052 167 17704072872572904526", "5104073 3 13470105437329812798", "5283156 175 18335421257776773887", "542803 24 17022899043297013761", "559249 180 18413669102716833221", "59682541 52 15719664373788428434", "59755656 215 18202003200800015934", "7495541 125 17917990603145293344", "999808 66 18041289859128805587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42207, 10, -2 }, { 2064, 10, -2 }, { 174, 10, -2 }, { 103, 10, -2 }, { 342, 10, -2 }, { 1, 10, -1 }, { 7, 10, -2 }, { 1076, 10, -2 }, { -357, 10, -2 }, { 84, 10, -2 }, { -13, 10, -2 }, { -151, 10, -2 }, { -2, 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 { 871876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 156, 62, 21, 83, 183, 176, 118, 138, 142, 157, 54, 147, 9, 103, 4, 109, 67, 175, 128, 68, 25, 185, 8, 26, 40, 105, 162, 95, 191, 110, 139, 129, 46, 63, 188, 89, 115, 7, 182, 20, 24, 180, 31, 132, 73, 88, 99, 144, 3, 164, 143, 141, 45, 16, 135, 108, 84, 123, 81, 97, 78, 53, 168, 145, 2, 66, 65, 47, 177, 14, 102, 13, 10, 174, 137, 75, 69, 23, 172, 59, 122, 49, 189, 116, 82, 57, 187, 35, 18, 15, 178, 90, 96, 131, 55, 98, 120, 5, 100, 22, 166, 133, 28, 167, 136, 12, 158, 152, 11, 34, 161, 94, 181, 38, 111, 101, 71, 72, 104, 190, 113, 60, 112, 39, 165, 44, 27, 146, 130, 36, 58, 33, 42, 184, 126, 52, 119, 61, 70, 48, 186, 155, 173, 86, 170, 37, 91, 159, 64, 19, 149, 134, 50, 77, 41, 179, 79, 160, 163, 154, 6, 43, 169, 148, 124, 150, 92, 32, 17, 114, 125, 140, 51, 56, 171, 85, 76, 106, 30, 80, 107, 29, 127, 93, 153, 121, 87, 117, 151, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "11 0.3", "12 0.3", "13 0.66", "14 0.57", "15 0.06", "16 0.41", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.09", "20 -0.15", "21 -0.15", "22 0.18", "3 -0.57", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "5 -0.66", "6 -0.51", "7 -0.85", "8 0.06" } }, { 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 { 62, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 6 7 16 cation", "6 17 18 19 20 21 22 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }