* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/11/91/01/94SRC047.mol" Structure: 1 InChI=1/C11H27NPSe.C5H5.2ClH.Ti/c1-9(2)12-13(14,10(3,4)5)11(6,7)8;1-2-4-5-3-1;;;/h9,13-14H,1-8H3;1-5H;2*1H;/q-1;;;;+2/p-1 AuxInfo=1/1/N:35,39,8,12,16,21,25,29,33,7,20,5,6,2;43,45,51,47,49;3;4;1/E:(1,2)(3,4,5,6,7,8)(10,11);(1,2,3,4,5);;;/CRV:12-1;3.3;;;/rA:52nTiSeClClNPCCHHHCHHHCHHHCCHHHCHHHCHHHCHCHHHCHHHCHCHCHCHCH/rB:;;s1;s1;s2s5;s6;s7;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s5;s33;s33;s35;s35;s35;s33;s39;s39;s39;;s43;d43;s45;s45;s47;d47;s49;s1s43s49;s51;/rC:1.5981,1.7459,2.6831;1.6506,3.1043,4.9878;-.3052,.8428,3.7313;1.8939,-.3478,1.7224;3.5781,1.6998,3.2778;3.68,2.415,4.7788;4.0231,1.1628,6.1215;2.9312,.0617,5.9809;3.0396,-.3911,5.1439;2.0622,.4678,6.0153;3.0193,-.5686,6.6993;3.9244,1.796,7.4832;3.0722,2.2293,7.5738;4.6251,2.4444,7.5831;4.0134,1.1206,8.1578;5.427,.4738,6.0153;5.5161,.0632,5.1502;5.509,-.1955,6.6961;6.1162,1.1327,6.1277;4.8322,3.917,4.8816;4.3624,4.8631,5.9809;3.4071,4.9519,5.9403;4.7687,5.7236,5.856;4.6154,4.5112,6.8367;6.3119,3.5936,5.0908;6.8221,4.4059,5.0783;6.6142,3.013,4.3881;6.4273,3.1574,5.9403;4.7017,4.636,3.5105;5.0454,4.0674,2.8171;5.2014,5.4558,3.5292;3.7773,4.8285,3.3356;4.8383,1.2064,2.6485;5.5813,1.5629,3.1794;4.9749,-.3324,2.6547;5.9047,-.5701,2.6516;4.5502,-.6934,1.8739;4.5554,-.6874,3.4418;5.0172,1.7133,1.2462;5.8298,1.3583,.8776;5.0639,2.673,1.2555;4.2734,1.435,.7058;1.0628,3.9456,1.9395;1.1087,4.6661,2.5267;-.0696,3.1559,1.6928;-.9042,3.2506,2.0925;.2838,2.2112,.7433;-.2723,1.5599,.3842;1.6137,2.4173,.4341;2.1107,1.9209,-.1749;2.0799,3.4747,1.1774;2.9471,3.8117,1.1587;