PC-Compounds ::= { { id { id cid 57288023 }, 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 { 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, 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, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 25, 3, 5, 8, 9, 4, 26, 27, 6, 28, 29, 7, 10, 7, 30, 31, 11, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 41, 13, 14, 42, 43, 15, 44, 45, 17, 46, 47, 18, 48, 49, 20, 52, 19, 50, 51, 19, 21, 23, 22, 24, 22, 53, 54, 25, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 38, right 16, rtop 20, rbottom 52, parity any, type planar }, planar { left 18, ltop 15, lbottom 19, right 21, rtop 22, rbottom 53, parity any, type planar }, planar { left 19, ltop 17, lbottom 18, right 23, rtop 25, rbottom 55, parity any, type planar }, planar { left 20, ltop 16, lbottom 24, right 22, rtop 21, rbottom 54, 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 }, conformers { { x { { -70151, 10, -4 }, { 52359, 10, -4 }, { 66034, 10, -4 }, { 64915, 10, -4 }, { 4104, 10, -3 }, { 55392, 10, -4 }, { 42634, 10, -4 }, { 54364, 10, -4 }, { 48985, 10, -4 }, { 28488, 10, -4 }, { 32336, 10, -4 }, { -46586, 10, -4 }, { -41294, 10, -4 }, { -47726, 10, -4 }, { -2925, 10, -3 }, { 16636, 10, -4 }, { -53604, 10, -4 }, { -31673, 10, -4 }, { -45423, 10, -4 }, { 3537, 10, -4 }, { -21334, 10, -4 }, { -7519, 10, -4 }, { -50825, 10, -4 }, { 3404, 10, -4 }, { -64738, 10, -4 }, { 70083, 10, -4 }, { 73375, 10, -4 }, { 74781, 10, -4 }, { 61422, 10, -4 }, { 60554, 10, -4 }, { 52935, 10, -4 }, { 46072, 10, -4 }, { 55412, 10, -4 }, { 63421, 10, -4 }, { 47115, 10, -4 }, { 40023, 10, -4 }, { 57173, 10, -4 }, { 29131, 10, -4 }, { 26877, 10, -4 }, { 25316, 10, -4 }, { 37314, 10, -4 }, { -40128, 10, -4 }, { -56441, 10, -4 }, { -49411, 10, -4 }, { -38466, 10, -4 }, { -5403, 10, -3 }, { -37879, 10, -4 }, { -21451, 10, -4 }, { -25695, 10, -4 }, { -63462, 10, -4 }, { -55075, 10, -4 }, { 16201, 10, -4 }, { -23374, 10, -4 }, { -5826, 10, -4 }, { -45391, 10, -4 }, { 8807, 10, -4 }, { 8119, 10, -4 }, { -6609, 10, -4 }, { -70294, 10, -4 } }, y { { -23877, 10, -4 }, { -5547, 10, -4 }, { -46, 10, -4 }, { 14059, 10, -4 }, { -2458, 10, -4 }, { 14285, 10, -4 }, { 6352, 10, -4 }, { -20765, 10, -4 }, { 826, 10, -4 }, { -9418, 10, -4 }, { 9561, 10, -4 }, { 28254, 10, -4 }, { 25964, 10, -4 }, { 1585, 10, -3 }, { 16526, 10, -4 }, { -3463, 10, -4 }, { 3519, 10, -4 }, { 2132, 10, -4 }, { -2374, 10, -4 }, { -9706, 10, -4 }, { -6202, 10, -4 }, { -2161, 10, -4 }, { -11448, 10, -4 }, { -2422, 10, -3 }, { -15643, 10, -4 }, { -6547, 10, -4 }, { -195, 10, -4 }, { 17651, 10, -4 }, { 20957, 10, -4 }, { 10311, 10, -4 }, { 24752, 10, -4 }, { -25363, 10, -4 }, { -25963, 10, -4 }, { -22764, 10, -4 }, { 11584, 10, -4 }, { -3683, 10, -4 }, { -586, 10, -4 }, { -19944, 10, -4 }, { 18697, 10, -4 }, { 1407, 10, -4 }, { 11291, 10, -4 }, { 35509, 10, -4 }, { 33018, 10, -4 }, { 22263, 10, -4 }, { 35695, 10, -4 }, { 18375, 10, -4 }, { 13423, 10, -4 }, { 21001, 10, -4 }, { 16692, 10, -4 }, { 6673, 10, -4 }, { -4202, 10, -4 }, { 7201, 10, -4 }, { -16435, 10, -4 }, { 8096, 10, -4 }, { -15848, 10, -4 }, { -25591, 10, -4 }, { -30431, 10, -4 }, { -28282, 10, -4 }, { -1159, 10, -3 } }, z { { -12911, 10, -4 }, { 8106, 10, -4 }, { 3205, 10, -4 }, { -2299, 10, -4 }, { -1974, 10, -4 }, { -1416, 10, -3 }, { -12171, 10, -4 }, { 10132, 10, -4 }, { 21783, 10, -4 }, { 342, 10, -4 }, { -22757, 10, -4 }, { 9901, 10, -4 }, { -4261, 10, -4 }, { 1877, 10, -3 }, { -5153, 10, -4 }, { -995, 10, -4 }, { 11817, 10, -4 }, { -1155, 10, -4 }, { 529, 10, -4 }, { 1155, 10, -4 }, { 899, 10, -4 }, { -654, 10, -4 }, { -7782, 10, -4 }, { 5263, 10, -4 }, { -5631, 10, -4 }, { -4678, 10, -4 }, { 11361, 10, -4 }, { -5449, 10, -4 }, { 5469, 10, -4 }, { -22996, 10, -4 }, { -16348, 10, -4 }, { 15617, 10, -4 }, { 537, 10, -4 }, { 15986, 10, -4 }, { 20923, 10, -4 }, { 26204, 10, -4 }, { 28931, 10, -4 }, { 2829, 10, -4 }, { -20208, 10, -4 }, { -24669, 10, -4 }, { -32378, 10, -4 }, { 15006, 10, -4 }, { 9126, 10, -4 }, { -10656, 10, -4 }, { -8476, 10, -4 }, { 27392, 10, -4 }, { 22966, 10, -4 }, { 1134, 10, -4 }, { -1554, 10, -3 }, { 8184, 10, -4 }, { 19481, 10, -4 }, { -3103, 10, -4 }, { 3875, 10, -4 }, { -383, 10, -3 }, { -16067, 10, -4 }, { 14698, 10, -4 }, { -2436, 10, -4 }, { 6821, 10, -4 }, { 291, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A255700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685072, 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 { 25372, 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 18113911416162737081", "10595046 47 18410009927144284535", "11101153 10 18336266846722833653", "11315181 36 14056723435343635623", "11724838 91 18260544554870220742", "11796584 16 10737287926666505328", "12166972 35 18335140878222822248", "12236239 1 18408602548002615790", "12422481 6 17968657090937585388", "12596602 18 17458068140384095544", "12616971 3 18040725727178233725", "12730499 353 15698006245263135142", "13167372 99 18336267838917872440", "13533116 47 18334293142094393066", "13631057 29 18343577469929782063", "13673619 4 17346033489625144915", "13785724 45 17686334271068098802", "13914758 101 16588292861956687709", "14251764 18 18040716978973189708", "15183329 4 18113620092846576374", "1577012 14 18333735697560966844", "19377110 9 18334579023248392619", "19427546 20 18412261728097264565", "20157964 124 17676483969410716878", "21315759 148 16702031867877202223", "21315759 40 18408599270911121970", "23081809 10 18410575071852264066", "23522609 53 18267330709829070769", "23559900 14 11891337560342341343", "249057 25 18187650218886510317", "335352 9 18040718079017957374", "34797466 226 16845294998892460008", "3633792 109 17313652798898417071", "3680242 22 18262246521360516928", "397830 11 15069203297274039444", "4325135 7 18410855481946162959", "5104073 3 17968384441786371665", "6371009 1 18187645833904379085", "960060 61 12607397776601565608", "9996256 80 18412824681348711763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50862, 10, -2 }, { 205, 10, -1 }, { 248, 10, -2 }, { 158, 10, -2 }, { 3, 10, -2 }, { 37, 10, -2 }, { -14, 10, -2 }, { 31, 10, -2 }, { -36, 10, -2 }, { 301, 10, -2 }, { 2, 10, -2 }, { -62, 10, -2 }, { 42, 10, -2 }, { -358, 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 { 1037807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 6, 12, 8, 7, 10, 11, 9, 4, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 0.14", "15 0.14", "16 -0.15", "17 0.14", "18 -0.14", "19 -0.14", "2 0.14", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.14", "25 0.5", "38 0.15", "5 -0.14", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.06", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 24 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings", "7 12 13 14 15 17 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }