* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/09/06/01/04SRC0080.mol" Structure: 1 InChI=1/C94H36O5.C3H8.CH4/c1-95-29-17-9-25(10-18-29)89-75-65-55-45-40-35-36-38-39-37(35)42-48-46(40)56(55)66-68-58(48)60-50(42)52-44(39)54-53-43(38)51-49-41(36)47(45)57-59(49)69-71-61(51)63(53)73-74-64(54)62(52)72-70(60)80-78(68)90(76(66)75,26-11-19-30(96-2)20-12-26)86-85(89)87-91(79(69)77(89)67(57)65,27-13-21-31(97-3)22-14-27)81(71)83(73)94-84(74)82(72)92(80,28-15-23-32(98-4)24-16-28)88(86)93(87,94)33-7-5-6-8-34(33)99-94;1-3-2;/h5-24,85-88H,1-4H3;3H2,1-2H3;1H4/t85-,86+,87+,88-,89+,90-,91+,92-,93-,94-;; AuxInfo=1/0/N:121,107,135,93,76,78,74,80,112,119,98,105,126,133,84,91,114,117,100,103,128,131,86,89,111,97,125,83,116,102,130,88,73,82,70,69,71,68,72,61,64,58,67,55,62,60,63,59,65,57,66,56,53,54,44,43,47,40,48,39,51,36,52,35,45,42,46,41,49,38,50,37,33,34,26,25,28,23,29,22,31,20,32,19,16,15,17,14,27,24,30,21,13,18,142,141,143,140,139;1,4,7;10/E:(1,2)(3,4)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(36,37)(38,39)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)(85,86)(87,88)(89,90)(91,92)(95,96)(97,98);(1,2);/rA:143nCHHCHHCHHCHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHCHCHCHCCCHCHCCHCHCHHHCCHCHCCHCHCHHHCCHCHCCHCHCHHHCCHCHCCHCHCHHHOOOOO/rB:s1;s1;;s4;s4;s1s4;s4;s7;;s10;s10;;s13;s14;s15;s13s16;s13;s18;s19;s14s20;s21;d22;s15s23;s24;s25;s16s26;s27;d28;s17s29;s30;s18s31;d32;d19s33;s34;d35;d20s36;s22s37;d38;s39;s23d40;d25s41;s42;d43;d26s44;s28s45;d46;s47;s29d48;d31s49;s50;s33s51;d52;s35s53;d54;s36s55;s39d56;s57;s40d58;s43s59;d60;s44s61;s47d62;s63;s48d64;d51s65;s53s66;d67;s64s68;s61d69;s58s70;s55s68d71;s13;s73;s74;d74;s76;s76;s78;d78;s80;d73s80;s21;d83;s84;s84;s86;d86;s88;s89;s83d89;s91;;s93;s93;s93;s24;s97;s98;d98;s100;s100;d102;s103;d97s103;s105;;s107;s107;s107;s27;s111;s112;d112;s114;s114;d116;s117;d111s117;s119;;s121;s121;s121;s30;s125;s126;d126;s128;s128;d130;s131;d125s131;s133;;s135;s135;s135;s18s82;s88s93;s102s107;s116s121;s130s135;/rC:14.1951,8.6585,12.0167;14.3042,8.3508,12.9513;13.464,9.3253,11.986;14.177,8.7003,10.8405;13.4417,9.3363,11.0273;14.2426,8.5875,9.8592;13.9505,7.739,11.3014;13.9382,8.0538,10.3628;13.0484,7.3928,11.5167;15.6471,9.3385,11.4394;15.4978,9.7691,10.5605;15.9798,10.0232,12.0723;7.3684,3.2742,12.1114;8.8273,2.8332,12.1469;9.1974,2.6851,13.4265;8.0196,2.8068,14.3021;6.9358,3.0175,13.5485;6.4968,2.6205,11.0065;7.2556,1.6051,10.1561;8.6206,1.4546,10.1399;9.6089,2.3218,10.9518;10.5463,1.2178,11.4901;10.9602,1.1314,12.7928;10.5155,2.123,13.8893;10.1995,1.1511,15.0368;9.0927,1.2434,15.844;8.0192,2.3419,15.7382;6.7415,1.5108,15.9221;5.6296,1.6574,15.1231;5.5194,2.682,13.9712;4.9382,1.7771,12.8703;5.3628,1.769,11.5632;5.2555,.5667,10.7878;6.4181,.466,9.9298;6.954,-.7783,9.6343;8.3834,-.9387,9.6221;9.1881,.1634,9.9017;10.3603,.0135,10.7303;10.6734,-1.2388,11.267;11.1136,-1.3233,12.6309;11.2157,-.1534,13.3848;10.7572,-.1378,14.7493;10.2376,-1.2976,15.329;9.0814,-1.1921,16.1745;8.5181,.0579,16.4001;7.0795,.2122,16.4315;6.264,-.8967,16.213;5.1066,-.7507,15.3764;4.83,.4969,14.8223;4.4006,.5783,13.4414;4.2424,-.576,12.6902;4.6817,-.5838,11.317;5.2638,-1.8742,11.0368;6.3729,-1.9825,10.2103;7.4563,-2.8722,10.5571;8.6944,-2.2301,10.1915;9.8139,-2.3772,10.9988;9.7368,-3.1712,12.2086;10.5383,-2.5144,13.2205;10.1129,-2.5024,14.5433;8.8679,-3.1485,14.9063;8.2364,-2.3385,15.9217;6.8494,-2.1877,15.9413;6.0483,-2.85,14.9298;4.9647,-1.956,14.581;4.5437,-1.8781,13.2623;5.1786,-2.6739,12.2403;6.2132,-3.5391,12.5724;6.6626,-3.6232,13.9559;8.1014,-3.7811,13.9382;8.5435,-3.795,12.5549;7.3798,-3.6383,11.7189;7.243,4.7534,11.7706;7.7794,5.8468,12.3697;8.3518,5.7524,13.122;7.4799,7.1017,11.8678;7.824,7.8819,12.2866;6.6744,7.205,10.7505;6.5035,8.0669,10.3893;6.1153,6.1192,10.1459;5.5418,6.211,9.3942;6.417,4.8874,10.6705;10.3111,3.3977,10.1322;9.6026,4.1969,9.2565;8.6722,4.0448,9.1396;10.2185,5.2195,8.5415;9.7122,5.7628,7.949;11.5706,5.4366,8.7012;12.2977,4.6312,9.5566;13.2319,4.7725,9.6558;11.6795,3.6238,10.2676;12.191,3.0795,10.8547;11.6038,7.1664,7.0497;11.2122,6.559,6.3879;12.2381,7.7676,6.6063;10.8927,7.694,7.4699;11.5274,3.2201,14.238;12.4119,3.0674,15.2887;12.4154,2.2526,15.7771;13.2954,4.0761,15.6476;13.8805,3.9571,16.3865;13.3203,5.2487,14.929;12.4324,5.4153,13.8761;12.4365,6.2264,13.3814;11.5498,4.4221,13.5426;10.9433,4.5578,12.824;15.2363,6.0674,16.0916;14.8653,5.9861,16.995;15.8636,6.8198,16.0625;15.7068,5.2406,15.8561;8.2486,3.4586,16.7683;7.4246,3.6366,17.8575;6.6385,3.1099,17.9418;7.7252,4.5673,18.8247;7.1441,4.6729,19.5689;8.8592,5.3509,18.7307;9.6765,5.2131,17.6536;10.4527,5.7535,17.5636;9.3563,4.2658,16.6842;9.9292,4.1741,15.9319;10.3036,7.0009,19.7084;11.0708,6.4394,19.4708;10.4618,7.4179,20.5811;10.1864,7.6981,19.0298;4.6263,3.8869,14.274;5.0999,4.9978,14.8375;6.0235,5.0441,15.055;4.2847,6.0959,15.119;4.6569,6.858,15.547;2.9895,6.09,14.7949;2.5406,5.0371,14.2248;1.6264,5.0075,13.9682;3.3442,3.9379,13.9693;2.9507,3.1805,13.5524;2.5685,8.2411,15.6859;2.8764,7.9795,16.5787;1.8396,8.8909,15.769;3.311,8.6448,15.1896;5.9643,3.6949,10.1696;12.2867,6.4062,8.0489;14.1783,6.294,15.1615;9.1229,6.1937,19.7722;2.1175,7.1299,15.0125;