PC-Compounds ::= { { id { id cid 5353788 }, 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 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 12, 7, 14, 15, 16, 15, 6, 9, 10, 7, 13, 14, 15, 11, 18, 19, 12, 20, 21, 22, 23, 24, 25, 14, 26, 17, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 14, right 15, rtop 4, rbottom 3, 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 }, conformers { { x { { -53247, 10, -4 }, { 504, 10, -3 }, { 44008, 10, -4 }, { 27765, 10, -4 }, { -25046, 10, -4 }, { -11319, 10, -4 }, { -8965, 10, -4 }, { 23462, 10, -4 }, { -33473, 10, -4 }, { -31283, 10, -4 }, { -47336, 10, -4 }, { -45192, 10, -4 }, { -202, 10, -4 }, { 1016, 10, -3 }, { 30487, 10, -4 }, { 50133, 10, -4 }, { 65008, 10, -4 }, { -28993, 10, -4 }, { -34358, 10, -4 }, { -32064, 10, -4 }, { -25172, 10, -4 }, { -53865, 10, -4 }, { -46963, 10, -4 }, { -44739, 10, -4 }, { -50145, 10, -4 }, { -282, 10, -4 }, { 45745, 10, -4 }, { 48414, 10, -4 }, { 69995, 10, -4 }, { 69509, 10, -4 }, { 66896, 10, -4 } }, y { { 1879, 10, -4 }, { -5301, 10, -4 }, { 5834, 10, -4 }, { 18193, 10, -4 }, { -503, 10, -4 }, { -2274, 10, -4 }, { -4104, 10, -4 }, { -483, 10, -3 }, { -12157, 10, -4 }, { 11704, 10, -4 }, { -10032, 10, -4 }, { 13303, 10, -4 }, { -2135, 10, -4 }, { -4074, 10, -4 }, { 6227, 10, -4 }, { -6874, 10, -4 }, { -4855, 10, -4 }, { -21182, 10, -4 }, { -13642, 10, -4 }, { 11215, 10, -4 }, { 20426, 10, -4 }, { -18416, 10, -4 }, { -942, 10, -3 }, { 14734, 10, -4 }, { 2207, 10, -3 }, { -749, 10, -4 }, { -11101, 10, -4 }, { -13667, 10, -4 }, { -14348, 10, -4 }, { -437, 10, -4 }, { 208, 10, -3 } }, z { { 1641, 10, -4 }, { -14909, 10, -4 }, { 1821, 10, -4 }, { -2551, 10, -4 }, { 3777, 10, -4 }, { -1459, 10, -4 }, { -14238, 10, -4 }, { 12, 10, -4 }, { 872, 10, -4 }, { -1453, 10, -4 }, { 6877, 10, -4 }, { 4609, 10, -4 }, { 6487, 10, -4 }, { -2243, 10, -4 }, { -417, 10, -4 }, { 4605, 10, -4 }, { 6567, 10, -4 }, { 5172, 10, -4 }, { -9962, 10, -4 }, { -12385, 10, -4 }, { 1116, 10, -4 }, { 4249, 10, -4 }, { 17822, 10, -4 }, { 15475, 10, -4 }, { 317, 10, -4 }, { 17183, 10, -4 }, { 13709, 10, -4 }, { -3815, 10, -4 }, { 8713, 10, -4 }, { -2384, 10, -4 }, { 14827, 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 "0051B13C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 331129, 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 { 15223, 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 { "10354089 29 18411418406445979450", "10968037 39 8286196158515883225", "11401426 45 15697997435746964818", "114248 4 10879992458292608826", "12107183 9 17613711518592166656", "12236239 1 18201997733897010866", "12507557 5 18272933829710471209", "12714333 28 12391510889017547026", "13167823 11 18333448763554449930", "13214271 11 18201720652692969101", "13288520 33 17167861963200914151", "13675066 3 18131628998140430810", "13740256 8 13118296879338770937", "1420 363 14129060301108428026", "14251718 22 9727630609441452258", "14251764 18 18259701221035699376", "14341114 176 18260834821070025352", "18222031 100 15502371266065671902", "19433438 28 18408321107480615305", "19489759 90 18409446981923297417", "20645477 56 17132109152327522204", "20645477 70 16558200301808187302", "20871999 31 10231753375320523445", "21150785 3 12535342364797654985", "23035841 295 13117999985635254576", "23402539 116 18412539925306871135", "23402655 69 11311786054924926523", "23536379 177 18409448072918882746", "23559900 14 18409166593146285083", "26918003 58 18335422374025256859", "2916195 48 14764624218341451026", "351380 180 18408604772806257249", "3545911 37 18343303647566311011", "42 15 18186803577906071470", "4214541 1 18408041810215587529", "42788 4 18410575089269289250", "5104073 3 18338802324287562417", "7495541 125 17916586578151348507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30645, 10, -2 }, { 1346, 10, -2 }, { 125, 10, -2 }, { 92, 10, -2 }, { 901, 10, -2 }, { 34, 10, -2 }, { -25, 10, -2 }, { -58, 10, -2 }, { 395, 10, -2 }, { -59, 10, -2 }, { 6, 10, -2 }, { -4, 10, -2 }, { -12, 10, -2 }, { -19, 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 { 622036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1783, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 162, 78, 163, 164, 104, 107, 66, 46, 132, 90, 156, 114, 155, 140, 11, 116, 22, 25, 160, 89, 124, 53, 121, 109, 85, 117, 10, 136, 60, 153, 110, 123, 40, 87, 99, 51, 12, 71, 86, 62, 13, 133, 166, 83, 3, 43, 98, 23, 57, 134, 36, 64, 106, 4, 129, 45, 167, 58, 120, 37, 118, 61, 125, 149, 6, 101, 27, 97, 33, 18, 158, 128, 157, 96, 102, 159, 141, 154, 30, 138, 73, 5, 7, 19, 63, 94, 84, 35, 24, 17, 92, 56, 147, 77, 75, 105, 161, 139, 38, 127, 2, 93, 48, 144, 52, 9, 72, 113, 21, 88, 28, 111, 8, 100, 55, 130, 103, 81, 91, 70, 67, 131, 115, 126, 20, 82, 95, 59, 137, 145, 151, 50, 42, 122, 135, 41, 108, 146, 143, 54, 148, 152, 16, 31, 150, 14, 69, 119, 15, 68, 34, 65, 79, 49, 165, 44, 32, 74, 39, 112, 26, 29, 142, 80, 47, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.56", "10 0.27", "11 0.28", "12 0.28", "13 0.18", "14 0.27", "15 0.46", "16 0.28", "2 -0.02", "26 0.15", "3 -0.43", "4 -0.86", "5 -0.28", "6 0.37", "7 -0.08", "8 -0.58", "9 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 { 52, 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 { "3", "1 1 acceptor", "5 2 6 7 13 14 rings", "6 1 5 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 1 } } }