* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/10/41/01/2009src1151.mol" Structure: 1 InChI=1/C14H12NO.C5H5.Fe/c16-14-12(9-10-5-1-2-6-10)11-7-3-4-8-13(11)15-14;1-2-4-5-3-1;/h1-8,12H,9H2,(H,15,16);1-5H;/t12-;;/m1../s1 AuxInfo=1/1/N:13,15,31,29,11,17,33,27,20,19,35,23,26,25,36,37;1,3,9,5,7;38/E:(1,2)(5,6);(1,2,3,4,5);/it:im;;/CRV:2.3;2.3;/rA:39nCHCHCHCHCHCHCHCHCHCCHHCHCCCHCHCHCHCNOFeH/rB:s1;s1;s3;s3;s5;d5;s7;d1s7;s9;;s11;d11;s13;s13;s15;s15;s17;s11d17;s19;s20;s20;s20;s23;s23;;d26;s27;s27;s29;d29;s31;s31;s33;s23s26d33;s25s26;d25;s3s15;s36;/rC:.1373,6.821,6.8569;-.5616,6.2431,6.5739;1.434,6.4245,7.271;1.7618,5.5337,7.3094;2.1611,7.6073,7.6211;3.0552,7.6406,7.9407;1.3135,8.7136,7.4069;1.5367,9.6258,7.5503;.0714,8.2229,6.9403;-.6844,8.7543,6.7193;1.1353,7.2309,3.7001;.3499,6.8041,3.3785;2.3333,6.5745,4.1119;2.4839,5.6365,4.1103;3.2671,7.5729,4.5271;4.1473,7.4199,4.8499;2.6365,8.8384,4.3683;3.0284,9.6797,4.5714;1.3183,8.6393,3.8537;.3358,9.7267,3.5316;.6171,10.5574,3.9909;-.5515,9.4713,3.8889;.1998,10.0149,2.0194;-.4274,10.7853,1.904;1.5237,10.3748,1.3495;.6227,8.6497,.1409;.447,7.6769,-.8259;1.09,7.5354,-1.5107;-.7183,6.9121,-.7498;-.8733,6.2356,-1.3985;-1.6535,7.1182,.2509;-2.4393,6.585,.2791;-1.4483,8.1111,1.2257;-2.0887,8.2565,1.9121;-.2978,8.8693,1.164;1.6901,9.5622,.2668;2.3096,11.2507,1.7118;1.5719,7.6674,5.659;2.4115,9.6295,-.3518;