* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/46/01/02src009.mol"
Structure: 1
InChI=1/C12H17N2.BrH.H2O/c1-3-4-9-14-10-13(2)11-7-5-6-8-12(11)14;;/h5-8,10H,3-4,9H2,1-2H3;1H;1H2
AuxInfo=1/0/N:10,12,15,14,7,5,8,6,9,2,11,13,3,4;1;16/CRV:14.4;;/rA:35nBrCNN4CCCCCCCCCCCOHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;;d5;s5;d7;s4;;s3s8;s3;s4s6d11;s9;s10s14;;s9;s2;s10;s15;s7;s14;s10;s6;s5;s14;s9;s15;s12;s8;s12;s10;s12;s16;s16;/rC:1.0432,15.6278,6.4696;-3.837,12.4092,1.9831;-3.2982,11.2167,2.2413;-3.2498,13.3452,2.7044;-.4543,12.3943,4.9438;-1.3521,13.2805,4.3812;-.4835,11.0256,4.6238;-1.3863,10.4983,3.7358;-3.5563,14.7855,2.7265;-5.7923,17.0785,.5832;-2.2849,11.3896,3.1615;-3.6631,9.9577,1.5822;-2.2528,12.7521,3.4741;-4.5043,15.1783,1.6225;-4.7943,16.6807,1.6461;3.599,16.9134,4.7537;-3.8744,15.0141,3.6173;-4.5229,12.511,1.3436;-5.4369,16.8751,-.3156;-5.1439,16.8337,2.4901;.1684,10.4748,5.0434;-4.1626,14.949,.6984;-6.6351,16.5989,.6932;-1.3325,14.184,4.6552;.1763,12.7045,5.5132;-5.3454,14.6818,1.6761;-2.7168,15.2775,2.6671;-3.9594,17.1431,1.5296;-4.3159,10.1121,.9586;-1.3996,9.6606,3.4842;-3.9547,9.2974,2.2453;-5.9726,18.0155,.6206;-2.9409,9.5934,1.1731;3.0007,16.6225,5.0644;4.2525,16.6917,5.2479;