(* Content-type: application/vnd.wolfram.mathematica *) (*** Wolfram Notebook File ***) (* http://www.wolfram.com/nb *) (* CreatedBy='Mathematica 9.0' *) (*CacheID: 234*) (* Internal cache information: NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 157, 7] NotebookDataLength[ 29959, 730] NotebookOptionsPosition[ 28851, 686] NotebookOutlinePosition[ 29197, 701] CellTagsIndexPosition[ 29154, 698] WindowFrame->Normal*) (* Beginning of Notebook Content *) Notebook[{ Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ChemicalData", "\[NoBreak]", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]], "Input", CellChangeTimes->{{3.5677895464888105`*^9, 3.567789574990061*^9}, { 3.567789669510627*^9, 3.5677896786366425`*^9}, 3.567789757369981*^9, { 3.567790129243434*^9, 3.5677901386658506`*^9}, {3.567790194045948*^9, 3.567790199053557*^9}, 3.5677902834653053`*^9, {3.5677906367435255`*^9, 3.567790645635541*^9}, 3.5677907000016365`*^9}], Cell[BoxData[ Graphics3DBox[ {AbsoluteThickness[3], EdgeForm[None], Specularity[ GrayLevel[1], 100], GraphicsComplex3DBox[{{-136.94, -86.953, 15.331}, {63.931, 10.444, 29.022}, {-58.935, -7.465, -29.349}, {89.259, -43.022, 109.65}, {128.16, 76.962, -9.052}, {-85.471, 50.034, -115.6}, {-97.9375, -47.209, -7.009}, { 2.4979999999999976`, 1.4895000000000014`, -0.1634999999999991}, { 76.595, -16.289, 69.33600000000001}, {96.0455, 43.703, 9.985}, {-72.203, 21.284499999999998`, -72.47449999999999}}, { {RGBColor[0.65, 0.7, 0.7], SphereBox[4, 24.], SphereBox[5, 24.], SphereBox[6, 24.]}, {RGBColor[0.4, 0.4, 0.4], SphereBox[3, 34.]}, {RGBColor[0.291989, 0.437977, 0.888609], SphereBox[2, 32.]}, {RGBColor[0.800498, 0.201504, 0.192061], SphereBox[1, 31.]}, {RGBColor[0.65, 0.7, 0.7], CylinderBox[{9, 4}, 15.], CylinderBox[{10, 5}, 15.], CylinderBox[{11, 6}, 15.]}, {RGBColor[0.4, 0.4, 0.4], CylinderBox[{7, 3}, 15.], CylinderBox[{8, 3}, 15.], CylinderBox[{3, 11}, 15.]}, {RGBColor[0.291989, 0.437977, 0.888609], CylinderBox[{2, 8}, 15.], CylinderBox[{2, 9}, 15.], CylinderBox[{2, 10}, 15.]}, {RGBColor[0.800498, 0.201504, 0.192061], CylinderBox[{1, 7}, 15.]}}]}, Boxed->False, ImageSize->135.48583794546096`, Lighting->"Neutral", ViewPoint->{1.3, -2.4, -2.}]], "Output", CellChangeTimes->{ 3.5678642660501566`*^9, {3.567864347997101*^9, 3.5678643760771503`*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"t", "=", RowBox[{"0.01", "*", RowBox[{"ChemicalData", "\[NoBreak]", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]}]}]], "Input", CellChangeTimes->{{3.567860967765563*^9, 3.567860972289571*^9}, { 3.5678640587881927`*^9, 3.567864064373002*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"-", "1.3694`"}], ",", RowBox[{"-", "0.86953`"}], ",", "0.15331`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.6393099999999999`", ",", "0.10444`", ",", "0.29022`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.58935`"}], ",", RowBox[{"-", "0.07465`"}], ",", RowBox[{"-", "0.29349000000000003`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"0.89259`", ",", RowBox[{"-", "0.43022`"}], ",", "1.0965`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.2816`", ",", "0.7696200000000001`", ",", RowBox[{"-", "0.09052`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.8547100000000001`"}], ",", "0.50034`", ",", RowBox[{"-", "1.156`"}]}], "}"}]}], "}"}]], "Output", CellChangeTimes->{ 3.567864266081357*^9, {3.5678643480439005`*^9, 3.56786437612395*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ChemicalData", "\[NoBreak]", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]], "Input", CellChangeTimes->{{3.567864336858681*^9, 3.567864357294717*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"H\"\>"}], "}"}], ",", "1"}], "}"}], ",", "1"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"N\"\>"}], "}"}], ",", "1"}], "}"}], ",", "1"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"O\"\>"}], "}"}], ",", "2"}], "}"}], ",", "1"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"\<\"H\"\>", ",", "\<\"N\"\>"}], "}"}], ",", "1"}], "}"}], ",", "2"}], "}"}]}], "}"}]], "Output", CellChangeTimes->{{3.567864348137501*^9, 3.56786437613955*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ChemicalData", "\[NoBreak]", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]], "Input", CellChangeTimes->{{3.567789794373246*^9, 3.567789859737361*^9}, { 3.5677903112021537`*^9, 3.5677903189865675`*^9}, {3.567790353665428*^9, 3.567790360903841*^9}, {3.56779042296075*^9, 3.5677904301835628`*^9}, { 3.5677905038468924`*^9, 3.5677905157965136`*^9}, {3.567790549242972*^9, 3.5677905517389765`*^9}}], Cell[BoxData[ Graphics3DBox[ {AbsoluteThickness[3], EdgeForm[None], Specularity[ GrayLevel[1], 100], GraphicsComplex3DBox[CompressedData[" 1:eJxTTMoPSmViYGAQB2JmIN4h1/o6MCLxgMg694dVOikHPB5Wiay7Humwy5OH Sbud8wBb41Tn7hyVA8UZE9/WyCs7gOWfxzsYcqyRifri4wDWd0XLYdZMIOCM PLDimLd550ELB5B0yubwA4e/asT0MzlAzHWPOhDTf+irhk+UA5iWyXToSI69 49Ysf+DTJd8kgRXeDmfPAAFPnEOhLdf1xQ5JDr/qsvaUZAc5gLgFU5Mdwvh0 N821D4XYWxN64BvQ+ENvMw7Me7/8mPd2NYckgQjLLTN8DoCtiww9ALImxt75 QDVYQ9qBk2X75ktNDz0Adu/OeIg9D+IOpFjf9+/97uwAVieVcAAcLjPSHDRB Do0Ihbh7RcKBIJCEYBTEXdL+DiBrzW+aO7h05zz//VPN4cXvlR8vXfU84AMK PjFZh58gdf6uB+JBATrb8AAoGO2v+hzI3lMyWWKDjwMDCHSkOByIVnD8yGzp YAN0xnQ9RweQd21/xTnU2ZvG7aqNdAApZznm6lAAcu+RRAfzTseEp3cCHQJB 7lF0OvAI5N+dSQfA+vmMHIChb33/f9ABO5BBhuEH3tQADaqSPuAANM5TK/GA ESiCAsIPLHLd9vnvlyCI+V7RBwSAwft+Ob+DPND7O+xiDxiDwP1EBwCYpf9U "], { {RGBColor[0.65, 0.7, 0.7], SphereBox[6, 24.], SphereBox[7, 24.], SphereBox[8, 24.], SphereBox[9, 24.], SphereBox[10, 24.], SphereBox[11, 24.], SphereBox[12, 24.]}, {RGBColor[0.4, 0.4, 0.4], SphereBox[3, 34.], SphereBox[4, 34.], SphereBox[5, 34.]}, {RGBColor[0.291989, 0.437977, 0.888609], SphereBox[2, 32.]}, {RGBColor[0.800498, 0.201504, 0.192061], SphereBox[1, 31.]}, {RGBColor[0.65, 0.7, 0.7], CylinderBox[{17, 6}, 15.], CylinderBox[{18, 7}, 15.], CylinderBox[{19, 8}, 15.], CylinderBox[{20, 9}, 15.], CylinderBox[{21, 10}, 15.], CylinderBox[{22, 11}, 15.], CylinderBox[{23, 12}, 15.]}, {RGBColor[0.4, 0.4, 0.4], CylinderBox[{13, 5}, 15.], CylinderBox[{14, 3}, 15.], CylinderBox[{15, 4}, 15.], CylinderBox[{16, 5}, 15.], CylinderBox[{3, 17}, 15.], CylinderBox[{3, 18}, 15.], CylinderBox[{3, 19}, 15.], CylinderBox[{4, 20}, 15.], CylinderBox[{4, 21}, 15.], CylinderBox[{4, 22}, 15.], CylinderBox[{5, 23}, 15.]}, {RGBColor[0.291989, 0.437977, 0.888609], CylinderBox[{2, 14}, 15.], CylinderBox[{2, 15}, 15.], CylinderBox[{2, 16}, 15.]}, {RGBColor[0.800498, 0.201504, 0.192061], CylinderBox[{1, 13}, 15.]}}]}, Boxed->False, ImageSize->181.3453379689207, Lighting->"Neutral", ViewPoint->{1.3, -2.4, -2.}]], "Output", CellChangeTimes->{ 3.5678642660969567`*^9, {3.567864348153101*^9, 3.56786437615515*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"u", "=", RowBox[{"0.01", "*", RowBox[{"ChemicalData", "\[NoBreak]", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]}]}]], "Input", CellChangeTimes->{{3.5678622556746254`*^9, 3.5678622893706846`*^9}, { 3.567862327668752*^9, 3.567862342488778*^9}, {3.56786417120199*^9, 3.5678641889860215`*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"-", "1.3876`"}], ",", RowBox[{"-", "1.6139`"}], ",", "1.0337`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.03191`"}], ",", RowBox[{"-", "0.10212`"}], ",", "0.095615`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.2762`", ",", "0.57909`", ",", "0.13415`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.0015`"}], ",", "0.24756`", ",", RowBox[{"-", "0.94803`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.32020000000000004`"}], ",", RowBox[{"-", "1.0512000000000001`"}], ",", "1.0519`"}], "}"}], ",", RowBox[{"{", RowBox[{"2.0088`", ",", RowBox[{"-", "0.078782`"}], ",", "0.55313`"}], "}"}], ",", RowBox[{"{", RowBox[{ "1.202`", ",", "1.4602000000000002`", ",", "0.7367900000000001`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.5667`", ",", "0.84994`", ",", RowBox[{"-", "0.8594499999999999`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.9943000000000002`"}], ",", "0.11358000000000001`", ",", RowBox[{"-", "0.5719299999999999`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.85395`"}], ",", RowBox[{"-", "0.38494999999999996`"}], ",", RowBox[{"-", "1.7984`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.8636100000000001`"}], ",", "1.2690000000000001`", ",", RowBox[{"-", "1.2351`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"0.39934`", ",", RowBox[{"-", "1.2884`"}], ",", "1.8075999999999999`"}], "}"}]}], "}"}]], "Output", CellChangeTimes->{ 3.5678642661281567`*^9, {3.567864348168701*^9, 3.56786437617075*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ChemicalData", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]], "Input", CellChangeTimes->{{3.5677909628308983`*^9, 3.567791039115032*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ Graphics3DBox[ {AbsoluteThickness[3], EdgeForm[None], Specularity[ GrayLevel[1], 100], GraphicsComplex3DBox[CompressedData[" 1:eJwtVA1MU1cU7pgOZMb9hAERo5AJA50xuilWVA6si4KbWrStQGlLaSkt/Xnv 9dVtjC0xG5n/hBizn2xji8uCEckwLGOLYScghmz+TU3QTGJYonOihi2Z2bAx 3ne/3uSlvfede875fs4r8MZq/Gkmk2mdeJ4Uz6bJtqy+9EbKHD+qrN/XROuN Pz+q9Iqx9gfJPDC2a8hdSe9m9W2c9KqkGgEmHy3qmLIOHoqROG3LKgqQZ+yO /ULVeLk83+AhI13mZR3voy5y/VQ1N+3pbVwzuLBjqlCnB8XOzuETGj3/Af/y 9egSMtK3DTSTsX09u4pKxOt/B1L3+9wkdsVORwy/6WEq3Vvhuemx4f37Tv5G lBuPB5FnUKEy5fyeS64CtncfP3HVnc0yrnIX+gp4SMaPBFjieVtBPUucRkT6 Tq2eJR8zLjLatebrZMBaOFqH/U4bjeZ/p7X021ne69GAx+anoe75yyd6t6Ov kwkKz/n/q0B8AXBPBuncWbH2qFT41O4jr+URm4zVE2YD5cYKN8n9xVYy0hb3 ejijd0Gdb2QH3xXlO47Hge96K8l9WYjBi49m2ectOzlRSFLPcYU/+1QscwR6 ZSVwnu7gPx8e+/tSJJ+lvt0J1ElaSMbPIZb5kwGWPrCp5Cu7sfVg5zYqXyUU DG9Av6d08JXrZMnHdJhk/7+FoM8zTSxxJhXk+9yPOgdqwX9OlCWfs4tQ54so 8mW4WfI/EwSuPAV8LfbDl10ay/s/W6nnzObSvSsqUG9KB79PNIC/dpWajTXk R/xbtfDHUY3qDEAdDuDt94L3Yz70uUOjpR9lXzv/kpU/eeOFA9WhXJa8/ZDy x3QYvljrAZ+LQqj3sgIc/Tr4+c9Ot6/1zjiXvYg5GdZ4bprIbHagj1+98NPN MMs+D7XifHMTeOxvgQ/rVOj/cCsXCLt1jdZA10QCfli6BL57L4L5zXQDx9lW 6MIpXotL4NvbUeDJCWMetoRQp9qHfHke9HMrAH8JH8m5r2nEnNpswHs6zhLX nQS/81fRiox2C2/xPrvT/CphrvbHkb+vPuUvF/qaFQJ/91UWrvo4+kcl/LDc AR23a+Dxex90eW4Ty/trdNy/0gA9cxqQ924L4iMK6t1vQL9rrfhe7dO56157 +aovS6BraSHwPkjgnjWRulfPovuBsW8d4OH3OL4LykrocjkAXqoVzLsS4aQY ozeH7fD5hz7U/SfGUo+JZl4TsARj08lyGT/mwnuvnooPceiUfjhXt4CP1Rrw 1jbCx+YmnD9S+TFvZaeF "], { {RGBColor[0.4, 0.4, 0.4], SphereBox[1, 34.], SphereBox[2, 34.], SphereBox[3, 34.], SphereBox[4, 34.], SphereBox[5, 34.], SphereBox[6, 34.], SphereBox[7, 34.], SphereBox[8, 34.], SphereBox[9, 34.], SphereBox[10, 34.], SphereBox[11, 34.], SphereBox[12, 34.], SphereBox[13, 34.], SphereBox[14, 34.], SphereBox[15, 34.], SphereBox[16, 34.], SphereBox[17, 34.], SphereBox[18, 34.], SphereBox[19, 34.], SphereBox[20, 34.], SphereBox[21, 34.], SphereBox[22, 34.], SphereBox[23, 34.], SphereBox[24, 34.], SphereBox[25, 34.], SphereBox[26, 34.], SphereBox[27, 34.], SphereBox[28, 34.], SphereBox[29, 34.], SphereBox[30, 34.], SphereBox[31, 34.], SphereBox[32, 34.], SphereBox[33, 34.], SphereBox[34, 34.], SphereBox[35, 34.], SphereBox[36, 34.], SphereBox[37, 34.], SphereBox[38, 34.], SphereBox[39, 34.], SphereBox[40, 34.], SphereBox[41, 34.], SphereBox[42, 34.], SphereBox[43, 34.], SphereBox[44, 34.], SphereBox[45, 34.], SphereBox[46, 34.], SphereBox[47, 34.], SphereBox[48, 34.], SphereBox[49, 34.], SphereBox[50, 34.], SphereBox[51, 34.], SphereBox[52, 34.], SphereBox[53, 34.], SphereBox[54, 34.], SphereBox[55, 34.], SphereBox[56, 34.], SphereBox[57, 34.], SphereBox[58, 34.], SphereBox[59, 34.], SphereBox[60, 34.]}, {RGBColor[0.4, 0.4, 0.4], CylinderBox[{1, 2}, 15.], CylinderBox[{1, 3}, 15.], CylinderBox[{1, 4}, 15.], CylinderBox[{2, 5}, 15.], CylinderBox[{2, 6}, 15.], CylinderBox[{3, 7}, 15.], CylinderBox[{3, 8}, 15.], CylinderBox[{4, 9}, 15.], CylinderBox[{4, 10}, 15.], CylinderBox[{5, 10}, 15.], CylinderBox[{5, 11}, 15.], CylinderBox[{6, 12}, 15.], CylinderBox[{6, 13}, 15.], CylinderBox[{7, 14}, 15.], CylinderBox[{7, 15}, 15.], CylinderBox[{8, 13}, 15.], CylinderBox[{8, 16}, 15.], CylinderBox[{9, 14}, 15.], CylinderBox[{9, 17}, 15.], CylinderBox[{10, 18}, 15.], CylinderBox[{11, 19}, 15.], CylinderBox[{11, 20}, 15.], CylinderBox[{12, 19}, 15.], CylinderBox[{12, 21}, 15.], CylinderBox[{13, 22}, 15.], CylinderBox[{14, 23}, 15.], CylinderBox[{15, 16}, 15.], CylinderBox[{15, 24}, 15.], CylinderBox[{16, 25}, 15.], CylinderBox[{17, 26}, 15.], CylinderBox[{17, 27}, 15.], CylinderBox[{18, 27}, 15.], CylinderBox[{18, 28}, 15.], CylinderBox[{19, 29}, 15.], CylinderBox[{20, 28}, 15.], CylinderBox[{20, 30}, 15.], CylinderBox[{21, 22}, 15.], CylinderBox[{21, 31}, 15.], CylinderBox[{22, 32}, 15.], CylinderBox[{23, 26}, 15.], CylinderBox[{23, 33}, 15.], CylinderBox[{24, 33}, 15.], CylinderBox[{24, 34}, 15.], CylinderBox[{25, 32}, 15.], CylinderBox[{25, 35}, 15.], CylinderBox[{26, 36}, 15.], CylinderBox[{27, 37}, 15.], CylinderBox[{28, 38}, 15.], CylinderBox[{29, 30}, 15.], CylinderBox[{29, 39}, 15.], CylinderBox[{30, 40}, 15.], CylinderBox[{31, 39}, 15.], CylinderBox[{31, 41}, 15.], CylinderBox[{32, 42}, 15.], CylinderBox[{33, 43}, 15.], CylinderBox[{34, 35}, 15.], CylinderBox[{34, 44}, 15.], CylinderBox[{35, 45}, 15.], CylinderBox[{36, 46}, 15.], CylinderBox[{36, 47}, 15.], CylinderBox[{37, 38}, 15.], CylinderBox[{37, 46}, 15.], CylinderBox[{38, 48}, 15.], CylinderBox[{39, 49}, 15.], CylinderBox[{40, 48}, 15.], CylinderBox[{40, 50}, 15.], CylinderBox[{41, 42}, 15.], CylinderBox[{41, 51}, 15.], CylinderBox[{42, 45}, 15.], CylinderBox[{43, 44}, 15.], CylinderBox[{43, 47}, 15.], CylinderBox[{44, 52}, 15.], CylinderBox[{45, 53}, 15.], CylinderBox[{46, 54}, 15.], CylinderBox[{47, 55}, 15.], CylinderBox[{48, 56}, 15.], CylinderBox[{49, 50}, 15.], CylinderBox[{49, 51}, 15.], CylinderBox[{50, 57}, 15.], CylinderBox[{51, 58}, 15.], CylinderBox[{52, 53}, 15.], CylinderBox[{52, 59}, 15.], CylinderBox[{53, 58}, 15.], CylinderBox[{54, 55}, 15.], CylinderBox[{54, 56}, 15.], CylinderBox[{55, 59}, 15.], CylinderBox[{56, 57}, 15.], CylinderBox[{57, 60}, 15.], CylinderBox[{58, 60}, 15.], CylinderBox[{59, 60}, 15.]}}]}, Boxed->False, ImageSize->299.0760382559991, Lighting->"Neutral", ViewPoint->{1.3, -2.4, -2.}], ",", RowBox[{"Missing", "[", "\<\"NotAvailable\"\>", "]"}]}], "}"}]], "Output", CellChangeTimes->{ 3.567864266143757*^9, {3.567864348199901*^9, 3.56786437620195*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"v", "=", RowBox[{"0.01", "*", RowBox[{"ChemicalData", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]}]}]], "Input", CellChangeTimes->{{3.5678607931232567`*^9, 3.567860800158869*^9}, { 3.567864231433696*^9, 3.567864240684512*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"1.3624`", ",", "1.5632`", ",", "2.8358999999999996`"}], "}"}], ",", RowBox[{"{", RowBox[{"2.0435`", ",", "0.36748`", ",", "2.7818`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.6002`", ",", "2.5246`", ",", "1.8519`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.0036387999999999998`", ",", "1.2996`", ",", "3.3319`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.2172`", ",", RowBox[{"-", "0.64172`"}], ",", "3.2237`"}], "}"}], ",", RowBox[{"{", RowBox[{ "2.9886000000000004`", ",", "0.13386`", ",", "1.8163999999999998`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.50174`", ",", "3.3131`", ",", "1.2672`"}], "}"}], ",", RowBox[{"{", RowBox[{"2.5073`", ",", "2.2422999999999997`", ",", "0.85514`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.1397`"}], ",", "2.0362`", ",", "2.6752999999999996`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.086852`"}], ",", RowBox[{"-", "0.05593600000000001`"}], ",", "3.5613`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.3122`", ",", RowBox[{"-", "1.9012`"}], ",", "2.6354`"}], "}"}], ",", RowBox[{"{", RowBox[{"3.0831`", ",", RowBox[{"-", "1.0979`"}], ",", "1.2391`"}], "}"}], ",", RowBox[{"{", RowBox[{"3.2201999999999997`", ",", "1.0708`", ",", "0.8538`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.9077200000000001`"}], ",", "2.9856000000000003`", ",", "1.7068`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.78701`", ",", "3.4713`", ",", RowBox[{"-", "0.07112700000000001`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"2.0706`", ",", "2.8055000000000003`", ",", RowBox[{"-", "0.32213`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.2925`"}], ",", "1.2502`", ",", "2.225`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.3337999999999999`"}], ",", RowBox[{"-", "0.83053`"}], ",", "3.1472`"}], "}"}], ",", RowBox[{"{", RowBox[{"2.2289`", ",", RowBox[{"-", "2.0986000000000002`"}], ",", "1.6273`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.10933`", ",", RowBox[{"-", "2.6948000000000003`"}], ",", "2.338`"}], "}"}], ",", RowBox[{"{", RowBox[{"3.3729000000000005`", ",", RowBox[{"-", "0.9212`"}], ",", RowBox[{"-", "0.082145`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"3.4595`", ",", "0.4197`", ",", RowBox[{"-", "0.32075000000000004`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.9188999999999998`"}], ",", "2.7733999999999996`", ",", "0.66243`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.30423`"}], ",", "3.3175`", ",", RowBox[{"-", "1.1239000000000001`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"2.3151`", ",", "2.1454`", ",", RowBox[{"-", "1.5248`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.718`"}], ",", "1.7288999999999999`", ",", "1.0219`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.4072`"}], ",", RowBox[{"-", "0.1101`"}], ",", "2.4492`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.2414`"}], ",", RowBox[{"-", "2.0783`"}], ",", "2.5770999999999997`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.6915`", ",", RowBox[{"-", "2.9709`"}], ",", "0.70985`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.34387`", ",", RowBox[{"-", "3.3470999999999997`"}], ",", "1.1603`"}], "}"}], ",", RowBox[{"{", RowBox[{"2.7975`", ",", RowBox[{"-", "1.7394999999999998`"}], ",", RowBox[{"-", "1.0186`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"2.9824`", ",", "0.94083`", ",", RowBox[{"-", "1.4955`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.6529`"}], ",", "2.9328`", ",", RowBox[{"-", "0.68622`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.061037999999999995`"}], ",", "2.6748000000000003`", ",", RowBox[{"-", "2.3153`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"1.2982`", ",", "2.0899`", ",", RowBox[{"-", "2.5875`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "3.3108999999999997`"}], ",", "0.9187500000000001`", ",", "0.095886`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "3.0017`"}], ",", RowBox[{"-", "0.92892`"}], ",", "1.5037`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.3116`"}], ",", RowBox[{"-", "2.2045`"}], ",", "1.5437`"}], "}"}], ",", RowBox[{"{", RowBox[{"1.9754`", ",", RowBox[{"-", "2.7766`"}], ",", RowBox[{"-", "0.63964`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.75087`"}], ",", RowBox[{"-", "3.4335000000000004`"}], ",", "0.13085000000000002`"}], "}"}], ",", RowBox[{"{", RowBox[{"2.3593`", ",", RowBox[{"-", "1.2416`"}], ",", RowBox[{"-", "2.2239`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"2.4601`", ",", "0.1258`", ",", RowBox[{"-", "2.4726`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.2474000000000003`"}], ",", "2.1044`", ",", RowBox[{"-", "1.6233000000000002`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.2886000000000002`"}], ",", "1.912`", ",", RowBox[{"-", "2.6947000000000005`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"1.3859000000000001`", ",", "0.8533799999999999`", ",", RowBox[{"-", "3.1625`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "3.5067000000000004`"}], ",", RowBox[{"-", "0.40969`"}], ",", "0.32408000000000003`"}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "3.1274`"}], ",", "1.1072`", ",", RowBox[{"-", "1.2394`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.0814`"}], ",", RowBox[{"-", "2.8689`"}], ",", "0.37768999999999997`"}], "}"}], ",", RowBox[{"{", RowBox[{"0.92735`", ",", RowBox[{"-", "2.9320999999999997`"}], ",", RowBox[{"-", "1.6566999999999998`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "0.48135`"}], ",", RowBox[{"-", "3.2351`"}], ",", RowBox[{"-", "1.1932`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"1.1636`", ",", RowBox[{"-", "1.9938`"}], ",", RowBox[{"-", "2.6283999999999996`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.1972`"}], ",", "0.6892`", ",", RowBox[{"-", "3.2868`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"0.12808999999999998`", ",", "0.10609`", ",", RowBox[{"-", "3.5141000000000004`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "3.4109`"}], ",", RowBox[{"-", "1.1172`"}], ",", RowBox[{"-", "0.94606`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "3.1772000000000005`"}], ",", RowBox[{"-", "0.1844`"}], ",", RowBox[{"-", "1.9062000000000001`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.6065`"}], ",", RowBox[{"-", "2.3553`"}], ",", RowBox[{"-", "0.9103600000000001`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.6415000000000002`"}], ",", RowBox[{"-", "2.5559000000000003`"}], ",", RowBox[{"-", "1.8293000000000001`"}]}], "}"}], ",", RowBox[{"{", RowBox[{"0.018087`", ",", RowBox[{"-", "1.2314`"}], ",", RowBox[{"-", "3.2618`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "2.1215`"}], ",", RowBox[{"-", "0.40907`"}], ",", RowBox[{"-", "2.9139`"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"-", "1.3879`"}], ",", RowBox[{"-", "1.5381`"}], ",", RowBox[{"-", "2.8789`"}]}], "}"}]}], "}"}], ",", RowBox[{"0.01`", " ", RowBox[{"Missing", "[", "\<\"NotAvailable\"\>", "]"}]}]}], "}"}]], "Output", CellChangeTimes->{ 3.5678642661749573`*^9, {3.567864348231101*^9, 3.5678643762331505`*^9}}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ChemicalData", "[", "\"\\"", "]"}]], "Input", CellChangeTimes->{{3.5678605498720293`*^9, 3.5678605526800337`*^9}, { 3.5678605937237062`*^9, 3.567860602943322*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{"\<\"AcidityConstant\"\>", ",", "\<\"AcidityConstants\"\>", ",", "\<\"AdjacencyMatrix\"\>", ",", "\<\"AlternateNames\"\>", ",", "\<\"AtomPositions\"\>", ",", "\<\"AutoignitionPoint\"\>", ",", "\<\"BeilsteinNumber\"\>", ",", "\<\"BoilingPoint\"\>", ",", "\<\"BondTally\"\>", ",", "\<\"CASNumber\"\>", ",", "\<\"CHColorStructureDiagram\"\>", ",", "\<\"CHStructureDiagram\"\>", ",", "\<\"CIDNumber\"\>", ",", "\<\"Codons\"\>", ",", "\<\"ColorStructureDiagram\"\>", ",", "\<\"CombustionHeat\"\>", ",", "\<\"CompoundFormulaDisplay\"\>", ",", "\<\"CompoundFormulaString\"\>", ",", "\<\"CriticalPressure\"\>", ",", "\<\"CriticalTemperature\"\>", ",", "\<\"Density\"\>", ",", "\<\"DensityGramsPerCC\"\>", ",", "\<\"DielectricConstant\"\>", ",", "\<\"DOTHazardClass\"\>", ",", "\<\"DOTNumbers\"\>", ",", "\<\"EdgeRules\"\>", ",", "\<\"EdgeTypes\"\>", ",", "\<\"EGECNumber\"\>", ",", "\<\"ElementMassFraction\"\>", ",", "\<\"ElementTally\"\>", ",", "\<\"ElementTypes\"\>", ",", "\<\"EUNumber\"\>", ",", "\<\"FlashPoint\"\>", ",", "\<\"FlashPointFahrenheit\"\>", ",", "\<\"FormalCharges\"\>", ",", "\<\"FormattedName\"\>", ",", "\<\"GmelinNumber\"\>", ",", "\<\"HBondAcceptorCount\"\>", ",", "\<\"HBondDonorCount\"\>", ",", "\<\"HenryLawConstant\"\>", ",", "\<\"HildebrandSolubility\"\>", ",", "\<\"HildebrandSolubilitySI\"\>", ",", "\<\"InChI\"\>", ",", "\<\"IonEquivalents\"\>", ",", "\<\"Ions\"\>", ",", "\<\"IonTally\"\>", ",", "\<\"IsoelectricPoint\"\>", ",", "\<\"IsomericSMILES\"\>", ",", "\<\"IUPACName\"\>", ",", "\<\"LogAcidityConstant\"\>", ",", "\<\"LowerExplosiveLimit\"\>", ",", "\<\"MDLNumber\"\>", ",", "\<\"MeltingBehavior\"\>", ",", "\<\"MeltingPoint\"\>", ",", "\<\"Memberships\"\>", ",", "\<\"MolarVolume\"\>", ",", "\<\"MolecularFormulaDisplay\"\>", ",", "\<\"MolecularFormulaString\"\>", ",", "\<\"MolecularWeight\"\>", ",", "\<\"MoleculePlot\"\>", ",", "\<\"Name\"\>", ",", "\<\"NFPAFireRating\"\>", ",", "\<\"NFPAHazards\"\>", ",", "\<\"NFPAHealthRating\"\>", ",", "\<\"NFPALabel\"\>", ",", "\<\"NFPAReactivityRating\"\>", ",", "\<\"NonHydrogenCount\"\>", ",", "\<\"NonStandardIsotopeCount\"\>", ",", "\<\"NonStandardIsotopeNumbers\"\>", ",", "\<\"NonStandardIsotopeTally\"\>", ",", "\<\"NSCNumber\"\>", ",", "\<\"OdorThreshold\"\>", ",", "\<\"OdorType\"\>", ",", "\<\"PartitionCoefficient\"\>", ",", "\<\"pH\"\>", ",", "\<\"Phase\"\>", ",", "\<\"RefractiveIndex\"\>", ",", "\<\"Resistivity\"\>", ",", "\<\"RotatableBondCount\"\>", ",", "\<\"RTECSClasses\"\>", ",", "\<\"RTECSNumber\"\>", ",", "\<\"SideChainAcidityConstant\"\>", ",", "\<\"SMILES\"\>", ",", "\<\"Solubility\"\>", ",", "\<\"SolubilityType\"\>", ",", "\<\"SpaceFillingMoleculePlot\"\>", ",", "\<\"StandardName\"\>", ",", "\<\"StructureDiagram\"\>", ",", "\<\"SurfaceTension\"\>", ",", "\<\"TautomerCount\"\>", ",", "\<\"ThermalConductivity\"\>", ",", "\<\"TopologicalPolarSurfaceArea\"\>", ",", "\<\"UpperExplosiveLimit\"\>", ",", "\<\"VanDerWaalsConstants\"\>", ",", "\<\"VaporDensity\"\>", ",", "\<\"VaporizationHeat\"\>", ",", "\<\"VaporPressure\"\>", ",", "\<\"VaporPressureTorr\"\>", ",", "\<\"VertexCoordinates\"\>", ",", "\<\"VertexTypes\"\>", ",", "\<\"Viscosity\"\>"}], "}"}]], "Output", CellChangeTimes->{ 3.567864266190557*^9, {3.5678643482467012`*^9, 3.5678643762331505`*^9}}] }, Open ]] }, WindowSize->{707, 739}, WindowMargins->{{Automatic, 137}, {Automatic, 16}}, FrontEndVersion->"9.0 for Microsoft Windows (64-bit) (November 20, 2012)", StyleDefinitions->"Default.nb" ] (* End of Notebook Content *) (* Internal cache information *) (*CellTagsOutline CellTagsIndex->{} *) (*CellTagsIndex CellTagsIndex->{} *) (*NotebookFileOutline Notebook[{ Cell[CellGroupData[{ Cell[579, 22, 481, 7, 31, "Input"], Cell[1063, 31, 1478, 27, 153, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[2578, 63, 312, 7, 31, "Input"], Cell[2893, 72, 918, 26, 72, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[3848, 103, 200, 3, 31, "Input"], Cell[4051, 108, 882, 31, 31, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[4970, 144, 467, 8, 31, "Input"], Cell[5440, 154, 2275, 42, 205, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[7752, 201, 372, 8, 31, "Input"], Cell[8127, 211, 1739, 49, 132, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[9903, 265, 191, 3, 31, "Input"], Cell[10097, 270, 6119, 102, 344, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[16253, 377, 298, 7, 31, "Input"], Cell[16554, 386, 8522, 231, 632, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[25113, 622, 203, 3, 31, "Input"], Cell[25319, 627, 3516, 56, 512, "Output"] }, Open ]] } ] *) (* End of internal cache information *)