* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/50/01/03SRC048.mol" Structure: 1 InChI=1/2C17H27N2.2CH4.2BrH.2H2O/c2*1-3-5-9-13-18-15-19(14-10-6-4-2)17-12-8-7-11-16(17)18;;;;;;/h2*7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3;2*1H4;2*1H;2*1H2 AuxInfo=1/0/N:1,48,12,45,15,42,29,31,18,39,27,33,21,36,24,26,35,96,97;52,92,56,89,59,86,73,75,62,83,71,77,65,80,68,70,79,98,99;8;5;100;107;101;102/E:2*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19);;;;;;/CRV:2*19.4;;;;;;/rA:107nCHHHCHHCHHHCHHCHHCHHCHHCHCCHCHCHCHCCHHCHHCHHCHHCHHHCHHHCHHCHHCHHCHHCHCCHCHCHCHCCHHCHHCHHCHHCHHHNN4NN4BrOOHHHHBr/rB:s1;s1;s1;;;s5;s6;s8;s8;s8;s1;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;;s24;;s26;s27;d27;s29;s29;s31;d31;s33;d26s33;;s36;s36;s36;s39;s39;s39;s42;s42;s42;s45;s45;s45;s48;s48;s48;;s52;s52;s52;s52;s56;s56;s56;s59;s59;s59;s62;s62;s62;s65;s65;;s68;;s70;s71;d71;s73;s73;s75;d75;s77;d70s77;;s80;s80;s80;s83;s83;s83;s86;s86;s86;s89;s89;s89;s92;s92;s92;s21s24s26;d24s35s36;s65s68s70;d68s79s80;;;;s101;s101;s102;s102;;/rC:6.8148,6.2076,6.8105;6.1665,6.1103,6.082;6.3787,6.0068,7.6649;7.5597,5.5865,6.67;7.3031,7.5298,6.8314;7.5779,7.8068,5.9216;8.0891,7.5941,7.4299;7.4115,6.8787,6.0041;8.2206,7.3959,6.1999;6.9441,7.2795,5.2416;7.6584,5.9555,5.7873;6.4797,6.8871,7.2444;6.9477,6.558,8.0523;5.6671,6.3426,7.0916;6.1218,8.476,7.3652;5.4378,8.6351,6.6674;5.6882,8.0993,8.1715;6.8705,9.6938,7.6743;7.4173,9.9373,6.8858;7.4915,9.502,8.4211;6.0343,10.8512,8.0428;6.6199,11.6307,8.2145;5.4438,11.0781,7.2813;3.9053,10.4461,9.2493;3.3442,10.4943,8.4842;5.679,10.4692,10.5328;6.9563,10.5901,11.0565;7.7059,10.7905,10.5083;7.0792,10.4036,12.4149;7.9369,10.4678,12.8182;5.9591,10.1199,13.2175;6.0818,9.9865,14.1501;4.6958,10.0303,12.6928;3.9392,9.8563,13.2404;4.578,10.2068,11.319;2.0708,10.01,10.8726;1.4848,10.4402,10.2006;1.9147,10.4604,11.7403;1.6827,8.5635,10.9999;.7705,8.5085,11.3807;2.3011,8.12,11.6331;1.7107,7.8115,9.673;2.6523,7.6692,9.4024;1.2765,8.3669,8.9779;.9935,6.4411,9.7452;.0693,6.5783,10.0725;.9375,6.0587,8.8337;1.6636,5.4957,10.6113;1.7857,5.8947,11.498;2.5382,5.2682,10.2321;1.1207,4.6836,10.6906;9.4076,18.5265,14.378;9.897,18.1049,15.1149;8.4565,18.5825,14.6073;9.7604,19.428,14.2251;9.5751,17.7032,13.1282;9.0588,18.1213,12.3942;10.5298,17.7045,12.8659;9.1158,16.2806,13.3037;8.1853,16.2834,13.642;9.6833,15.8421,13.9861;9.1711,15.4669,12.0196;8.5594,15.8755,11.357;10.0886,15.5154,11.6511;8.7974,14.0243,12.196;8.9591,13.5415,11.347;9.378,13.6216,12.8894;6.9603,13.6404,13.8197;7.5152,13.5936,14.5894;6.3057,13.8703,11.7318;6.1945,14.0393,10.3577;6.9523,14.2046,9.8092;4.9313,13.9542,9.8394;4.8169,14.0788,8.9045;3.8023,13.6931,10.6177;2.9505,13.6283,10.2021;3.9096,13.5271,11.9904;3.1517,13.3455,12.5336;5.1717,13.6396,12.5219;4.7972,13.2558,15.002;5.3665,12.9861,15.7656;4.1791,12.5082,14.8043;4.0045,14.4593,15.3827;3.5256,14.7822,14.5786;3.3206,14.1838,16.0433;4.7703,15.5925,15.9528;5.4311,15.9118,15.2884;5.2642,15.287,16.7545;3.8365,16.741,16.336;3.6612,17.244,15.5015;2.9773,16.3231,16.5953;4.0883,17.605,17.2208;4.7688,18.226,16.8867;4.4209,17.159,18.0276;3.2706,18.1009,17.4352;5.2135,10.6035,9.2239;3.4744,10.2121,10.4781;7.3983,13.8533,12.5849;5.6459,13.5026,13.831;4.1031,11.3209,4.8778;1.6741,10.1015,6.8114;9.2178,13.8639,16.2149;2.3492,10.4407,6.127;1.3881,10.7088,7.0843;9.5811,13.1912,15.7518;8.6252,13.5595,16.8492;.6514,12.6907,8.634;