PC-Compounds ::= { { id { id cid 60592337 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 12, 20, 15, 21, 7, 5, 6, 7, 8, 24, 25, 10, 26, 27, 11, 17, 19, 13, 14, 16, 28, 29, 30, 13, 31, 14, 15, 33, 32, 18, 18, 34, 36, 37, 38, 35, 39, 40, 22, 41, 42, 23, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 31, right 13, rtop 33, rbottom 9, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -41775, 10, -4 }, { -47022, 10, -4 }, { 30753, 10, -4 }, { 40083, 10, -4 }, { 53748, 10, -4 }, { 38755, 10, -4 }, { 29422, 10, -4 }, { 5846, 10, -3 }, { -8113, 10, -4 }, { 38051, 10, -4 }, { 15744, 10, -4 }, { -31651, 10, -4 }, { 5708, 10, -4 }, { -18564, 10, -4 }, { -34286, 10, -4 }, { -10748, 10, -4 }, { 50349, 10, -4 }, { -23834, 10, -4 }, { 69238, 10, -4 }, { -43765, 10, -4 }, { -50199, 10, -4 }, { -55468, 10, -4 }, { -64886, 10, -4 }, { 54072, 10, -4 }, { 60138, 10, -4 }, { 47287, 10, -4 }, { 29854, 10, -4 }, { 36881, 10, -4 }, { 47187, 10, -4 }, { 29647, 10, -4 }, { 14237, 10, -4 }, { -16462, 10, -4 }, { 7533, 10, -4 }, { -2898, 10, -4 }, { -2539, 10, -3 }, { 49224, 10, -4 }, { 40468, 10, -4 }, { 55221, 10, -4 }, { 74998, 10, -4 }, { 72544, 10, -4 }, { -34874, 10, -4 }, { -45853, 10, -4 }, { -48099, 10, -4 }, { -44509, 10, -4 }, { -6454, 10, -3 }, { -53569, 10, -4 }, { -57319, 10, -4 }, { -71089, 10, -4 }, { -67181, 10, -4 }, { -67704, 10, -4 } }, y { { 1604, 10, -3 }, { -11064, 10, -4 }, { 16696, 10, -4 }, { -413, 10, -3 }, { 832, 10, -4 }, { -18305, 10, -4 }, { 4708, 10, -4 }, { 5464, 10, -4 }, { 2073, 10, -4 }, { -26873, 10, -4 }, { -1082, 10, -4 }, { 6931, 10, -4 }, { 6696, 10, -4 }, { 11302, 10, -4 }, { -6667, 10, -4 }, { -11525, 10, -4 }, { 16136, 10, -4 }, { -15896, 10, -4 }, { 58, 10, -4 }, { 2401, 10, -3 }, { -24123, 10, -4 }, { 33324, 10, -4 }, { -24605, 10, -4 }, { 9303, 10, -4 }, { -6993, 10, -4 }, { -21374, 10, -4 }, { -19915, 10, -4 }, { -37415, 10, -4 }, { -2591, 10, -3 }, { -24052, 10, -4 }, { -11425, 10, -4 }, { 21914, 10, -4 }, { 17148, 10, -4 }, { -19031, 10, -4 }, { -26529, 10, -4 }, { 24849, 10, -4 }, { 12434, 10, -4 }, { 19655, 10, -4 }, { -7752, 10, -4 }, { 3305, 10, -4 }, { 30017, 10, -4 }, { 17501, 10, -4 }, { -31451, 10, -4 }, { -26674, 10, -4 }, { 27623, 10, -4 }, { 39822, 10, -4 }, { 39561, 10, -4 }, { -22121, 10, -4 }, { -17229, 10, -4 }, { -34533, 10, -4 } }, z { { 3775, 10, -4 }, { 7043, 10, -4 }, { -9558, 10, -4 }, { -5154, 10, -4 }, { -6137, 10, -4 }, { -184, 10, -3 }, { -7051, 10, -4 }, { 7352, 10, -4 }, { 921, 10, -4 }, { -14312, 10, -4 }, { -557, 10, -3 }, { 3391, 10, -4 }, { -1244, 10, -4 }, { 1339, 10, -4 }, { 503, 10, -3 }, { 256, 10, -3 }, { 14138, 10, -4 }, { 4614, 10, -4 }, { 13245, 10, -4 }, { -7884, 10, -4 }, { 2266, 10, -4 }, { -5553, 10, -4 }, { -1371, 10, -4 }, { -13092, 10, -4 }, { -1039, 10, -3 }, { 4319, 10, -4 }, { 4316, 10, -4 }, { -11613, 10, -4 }, { -2027, 10, -3 }, { -20727, 10, -4 }, { -8332, 10, -4 }, { 233, 10, -4 }, { 1148, 10, -4 }, { 2583, 10, -4 }, { 6181, 10, -4 }, { 7611, 10, -4 }, { 17014, 10, -4 }, { 23304, 10, -4 }, { 8394, 10, -4 }, { 23055, 10, -4 }, { -10075, 10, -4 }, { -16455, 10, -4 }, { 10134, 10, -4 }, { -6763, 10, -4 }, { -3294, 10, -4 }, { 3054, 10, -4 }, { -14344, 10, -4 }, { 7305, 10, -4 }, { -9133, 10, -4 }, { -4991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C90D10000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653645, 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 { 20302, 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 18201152274101151088", "10835480 77 18271520910240611192", "11315181 36 17603588568411928928", "12107183 9 17899409788258530730", "12236239 1 17749389269812717536", "12403259 118 18335140907712587204", "12596602 18 16916799495258047354", "12616971 3 16081096956530034756", "13073987 5 18335419049720894514", "13583140 156 17989480831560113052", "13914758 101 16950548992193170855", "14347332 77 18409168853011161223", "14508225 48 18262795302765169485", "15183329 4 17168139048557583063", "15188451 53 18261385697933551274", "15196674 1 18410017598077343982", "16087824 20 18335983079415085813", "17857418 61 18338518641877418067", "19489759 90 18333448759512287361", "21236236 1 18409451384723769965", "21315763 129 18408321116192037824", "21859007 373 17752758031300595308", "23081809 10 17458632215845385612", "23402539 116 18333730212740121373", "23559900 14 18340776923176022254", "300161 21 18341890749750518940", "32027 91 17982456997064789838", "4214541 1 18335708230063885525", "4340502 62 17846501474089035974", "5104073 3 18341620265268357642", "559249 180 18186798067283656898", "5969126 39 18341323496920239055", "6698420 124 17983588412273850753", "9709674 26 18336281096996949662", "9995097 60 18411700954837719868" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 177, 10, -1 }, { 306, 10, -2 }, { 108, 10, -2 }, { 546, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { -17, 10, -2 }, { 261, 10, -2 }, { -537, 10, -2 }, { -7, 10, -1 }, { 134, 10, -2 }, { 3, 10, -2 }, { 227, 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 { 905793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2661, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 18, 24, 11, 7, 14, 9, 16, 13, 12, 4, 8, 1, 6, 19, 5, 3, 23, 22, 17, 2, 20, 15, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "11 -0.14", "12 0.08", "13 -0.18", "14 -0.15", "15 0.08", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.3", "2 -0.36", "20 0.28", "21 0.28", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.66", "40 0.15", "5 0.44", "6 0.3", "7 0.62", "8 -0.28", "9 0.03" } }, { 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 { 1, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 9 12 14 15 16 18 rings" } } }, count { heavy-atom 23, 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 } } }