* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/00/01/s92.mol"
Structure: 1
InChI=1/C21H21NO3/c1-3-24-20(25-4-2)14-9-15-22-19-13-8-7-11-17(19)16-10-5-6-12-18(16)21(22)23/h5-8,10-13,20H,3-4,15H2,1-2H3
AuxInfo=1/0/N:36,43,33,40,14,12,22,20,29,16,24,10,18,30,26,7,8,6,9,31,5,4,1,2,3/E:(1,2)(3,4)(24,25)/rA:46nOOONCCCCCCHCHCHCHCHCHCHCHCHHCCCHCHHCHHHCHHCHHH/rB:;;;d1s4;s5;d6;s7;s4s8;s6;s10;d10;s12;s12;s14;s7d14;s16;d9;s18;s18;s20;d20;s22;d8s22;s24;s4;s26;s26;s26;t29;s2s3s30;s31;s2;s33;s33;s33;s36;s36;s36;s3;s40;s40;s40;s43;s43;s43;/rC:4.1603,2.928,1.1281;-2.1402,2.941,.6183;-1.2575,3.4559,-1.4957;3.3382,1.3245,-.2507;4.2832,2.285,.0732;5.3832,2.4568,-.8619;5.4761,1.7284,-2.052;4.3916,.8055,-2.3801;3.3306,.6342,-1.4915;6.391,3.3946,-.5197;6.3269,3.8946,.2859;7.4557,3.5729,-1.3563;8.127,4.207,-1.1323;7.5713,2.8463,-2.5224;8.3296,2.9647,-3.0843;6.583,1.9452,-2.8745;6.659,1.4642,-3.6899;2.2792,-.2075,-1.8112;1.5447,-.2883,-1.2154;2.2848,-.928,-2.9829;1.5615,-1.5093,-3.1871;3.3469,-.805,-3.8617;3.3633,-1.3175,-4.6617;4.3795,.0678,-3.5716;5.0956,.1681,-4.1899;2.298,1.0636,.745;2.6417,1.2994,1.6436;2.0808,.0975,.745;1.0799,1.8333,.4732;.1101,2.4805,.2282;-1.0263,3.3709,-.1113;-.7927,4.2887,.2098;-3.2367,3.8663,.538;-3.6307,3.8505,-.3704;-2.9217,4.786,.7267;-4.267,3.4494,1.5577;-5.0729,3.9939,1.4492;-3.9045,3.5789,2.459;-4.49,2.5042,1.4281;-1.5405,2.1964,-2.1351;-2.159,1.6606,-1.5774;-.7055,1.6815,-2.2618;-2.1722,2.4981,-3.466;-2.3471,1.6597,-3.9434;-1.5666,3.0557,-3.9969;-3.0157,2.9763,-3.3266;