* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/98/01/02src012.mol"
Structure: 1
InChI=1/2C20H33N2.2BrH.2H2O/c2*1-3-4-5-6-7-8-9-10-11-14-17-22-18-21(2)19-15-12-13-16-20(19)22;;;;/h2*12-13,15-16,18H,3-11,14,17H2,1-2H3;2*1H;2*1H2
AuxInfo=1/0/N:99,1,93,90,84,75,69,66,57,54,48,26,28,42,24,30,33,11,23,32,107,110;103,5,96,87,81,78,72,63,60,51,45,16,18,39,14,20,36,9,13,22,108,109;111;112;113;114/CRV:2*22.4;;;;/rA:114nCHHHCHHHCHCHCCHCHCHCHCCCHCHCHCHCCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHCHHHCHHHNNN4N4BrBrOO/rB:s1;s1;s1;;s5;s5;s5;;s9;;s11;;s13;s14;d14;s16;s16;s18;d18;s20;d13s20;;s23;s24;d24;s26;s26;s28;d28;s30;d23s30;;s33;s33;;s36;s36;s36;s39;s39;s33;s42;s42;s39;s45;s45;s42;s48;s48;s45;s51;s51;s48;s54;s54;s54;s57;s57;s51;s60;s60;s60;s63;s63;s57;s66;s66;s66;s69;s69;s63;s72;s72;s69;s75;s75;s72;s78;s78;s78;s81;s81;s75;s84;s84;s81;s87;s87;s84;s90;s90;s90;s93;s93;s87;s96;s96;s93;s99;s99;s99;s96;s103;s103;s103;s1s11s23;s5s9s13;d9s22s36;d11s32s33;;;;;/rC:12.8568,2.986,31.4199;13.5696,3.5767,31.0988;12.0774,3.5227,31.6717;12.6053,2.36,30.7074;.7478,2.4512,29.225;-.0183,2.0075,29.6465;.821,2.1625,28.2907;.6212,3.4226,29.2551;2.0801,1.3487,30.9938;1.349,.9148,31.4165;14.5873,2.0748,32.947;15.3282,2.468,32.5;3.218,2.5105,29.5887;3.7133,3.3057,28.5619;3.1193,3.6794,27.922;5.0781,3.5537,28.4711;5.4158,4.0965,27.7688;5.9474,3.0064,29.4071;6.8797,3.1755,29.3459;5.4523,2.2112,30.4339;6.047,1.8366,31.0761;4.0875,1.9632,30.5247;12.5376,1.5479,33.4536;11.1696,1.3398,33.5846;10.5669,1.7481,32.9765;10.684,.534,34.608;9.7492,.3923,34.6954;11.5665,-.0629,35.5004;11.2347,-.6137,36.1987;12.9344,.1452,35.3699;13.538,-.263,35.9775;13.42,.9502,34.3459;15.9426,.9174,34.6511;16.6939,1.091,34.0317;15.9211,-.0558,34.8372;3.7738,.5747,32.622;4.5715,.0266,32.4092;3.0577,-.0354,32.9311;4.1152,1.5444,33.7282;3.3524,2.1616,33.8672;4.8996,2.0854,33.4587;16.1909,1.6453,35.9292;15.593,1.292,36.6355;15.9894,2.607,35.8073;4.4249,.8253,35.0301;3.6405,.2772,35.2854;5.186,.2099,34.8826;17.6365,1.4815,36.3615;18.226,1.8977,35.6825;17.8546,.5172,36.4029;4.7663,1.7507,36.1777;4.0702,2.4512,36.2441;5.6274,2.1997,35.9831;17.9113,2.1182,37.7236;18.8839,2.2927,37.7928;17.45,2.9931,37.7588;17.4866,1.3124,38.9223;17.9862,.4578,38.933;16.5223,1.099,38.8423;4.8763,1.0361,37.5131;4.0452,.518,37.6623;5.6257,.3905,37.4638;5.0978,1.9287,38.7033;4.4199,2.6504,38.6948;5.9904,2.3511,38.6267;17.7264,2.0403,40.2168;17.1635,2.855,40.2208;18.6724,2.3361,40.2321;17.4483,1.2628,41.4921;16.5157,.9351,41.4688;18.0445,.472,41.5199;5.0128,1.1946,40.0279;4.1335,.7439,40.0846;5.7106,.4906,40.0449;17.6498,2.0633,42.7469;18.5774,2.4096,42.7566;17.0403,2.8426,42.7282;5.1844,2.0615,41.2408;4.5265,2.8018,41.2022;6.0903,2.4609,41.2306;4.9962,1.2973,42.5359;4.0952,.8891,42.5353;5.659,.5623,42.5694;17.4083,1.2911,44.0069;16.4974,.9059,43.9706;18.0495,.5384,44.0443;5.1477,2.1465,43.7737;4.5065,2.8984,43.721;6.0604,2.5326,43.7834;17.5399,2.0978,45.2612;16.9104,2.8594,45.2073;18.4558,2.4715,45.2924;17.2784,1.3522,46.5756;16.3891,.9174,46.529;17.9579,.6402,46.6879;4.9229,1.4062,45.0796;4.0219,.9989,45.0598;5.5824,.6712,45.1449;17.3201,2.259,47.7708;18.216,2.6451,47.8565;17.1069,1.7463,48.577;16.6639,2.9781,47.6579;5.0395,2.2705,46.3101;5.9338,2.6717,46.3418;4.8962,1.7215,47.1077;4.3633,2.9798,46.2738;13.3314,2.2395,32.5777;1.9718,2.0934,29.9444;3.3258,1.2637,31.4051;14.6904,1.3062,34.0005;.9305,.5569,4.5229;9.3229,.477,2.7038;9.506,.6456,30.6086;7.4709,2.7115,33.5886;