* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/08/96/01/02SRC760.mol" Structure: 1 InChI=1/C22H28N2O2/c1-21-22(2,24(14-15-25-21)18-20-11-7-4-8-12-20)26-16-13-23(21)17-19-9-5-3-6-10-19/h3-12H,13-18H2,1-2H3/t21-,22-/m1/s1 AuxInfo=1/0/N:22,27,45,6,43,47,4,8,41,49,2,10,34,15,18,31,37,12,40,1,21,26,52,51,53,54/E:(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)/it:im/rA:54nCCHCHCHCHCHCHHCHHCHHCCHHHCCHHHCHHCHHCHHCCHCHCHCHCHNNOO/rB:s1;s2;d2;s4;s4;s6;d6;s8;d1s8;s10;s1;s12;s12;;s15;s15;s15;s18;s18;;s21;s22;s22;s22;s21;s26;s27;s27;s27;;s31;s31;s31;s34;s34;;s37;s37;s37;s40;s41;d41;s43;s43;s45;d45;s47;d40s47;s49;s12s15s26;s21s34s37;s18s21;s26s31;/rC:2.5868,5.066,1.1852;2.7857,6.2969,1.7666;3.4003,6.9079,1.3775;2.093,6.6547,2.922;2.2312,7.5072,3.3178;1.2071,5.7643,3.4857;.7544,5.9891,4.2901;.9823,4.5736,2.8955;.3463,3.9746,3.2689;1.669,4.2187,1.7535;1.5038,3.3731,1.3534;3.3524,4.6961,-.0527;3.0484,3.8113,-.3765;3.1719,5.3613,-.7633;5.1322,3.4585,1.0148;4.9314,2.6444,.4884;4.572,3.4428,1.8309;6.575,3.4608,1.3996;6.7545,4.2253,2.0026;6.7872,2.6272,1.8896;7.1327,4.7251,-.5569;7.478,5.9903,.2145;6.7283,6.2324,.7973;7.6506,6.7205,-.416;8.2775,5.833,.7589;5.6305,4.7474,-.9838;5.3289,6.0253,-1.7707;6.0883,6.2373,-2.3527;5.1791,6.7657,-1.1464;4.5263,5.8909,-2.3167;6.1491,3.4749,-2.939;5.9941,4.249,-3.5363;5.912,2.6515,-3.4348;7.6019,3.4253,-2.5453;7.7746,2.6051,-2.0186;8.1647,3.3925,-3.3591;9.4117,4.5988,-1.4956;9.6957,3.6927,-1.2155;9.6171,5.2261,-.7578;10.1766,5.005,-2.7253;10.0128,6.265,-3.2682;9.4187,6.8767,-2.8494;10.6901,6.6553,-4.4016;10.5662,7.5302,-4.7505;11.5409,5.7853,-5.026;11.9978,6.0481,-5.8164;11.7305,4.531,-4.5041;12.3222,3.9259,-4.9357;11.0618,4.136,-3.3447;11.213,3.2719,-2.98;4.8085,4.6483,.2206;7.9571,4.6006,-1.7515;7.4067,3.5593,.2475;5.3254,3.5904,-1.7881;