* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/10/62/01/04src0380sq.mol"
Structure: 1
InChI=1/C19H21N9O2.C19H20N9O2.3C19H19N9O2.C19H18N9O2.2C19H16N9O.5CHF3O3S.4Gd.H2O4S.6H2O/c6*20-16(12-6-1-3-10-22-12)25-27-18(29)14-8-5-9-15(24-14)19(30)28-26-17(21)13-7-2-4-11-23-13;2*20-16(12-6-1-3-10-21-12)25-28-19(29)15-9-5-8-14(23-15)18-24-17(26-27-18)13-7-2-4-11-22-13;5*2-1(3,4)8(5,6)7;;;;;1-5(2,3)4;;;;;;/h1-11,16,18-19,26-28H,20-21H2;1-11,18-19,25,27-28H,20H2,(H2,21,26);2*1-11,18-19,27-28H,(H2,20,25)(H2,21,26);1-11,18-19,27-28H,20H2,(H2,21,26);1-11,18,27H,(H2,20,25)(H2,21,26)(H,28,30);2*1-11,19,28H,(H2,20,25)(H,24,26,27);5*(H,5,6,7);;;;;(H2,1,2,3,4);6*1H2/q-3;3*-2;-3;3*-1;;;;;;+4;2*+5;+6;;;;;;;/p-5/t16?,18?,19-;;;;;;;;;;;;;;;;;;;;;;;/m1......................./s1
AuxInfo=1/1/N:105,125,103,127,115,107,123,113,117,101,129,109,122,112,119,110,121,111,120,132,140,131,143,137,135,139,136,138,144,145;195,215,193,217,205,197,213,203,207,191,219,199,212,202,209,200,211,201,210,222,230,221,233,227,225,229,226,228,234,235;15,35,13,37,25,17,33,23,27,11,39,19,32,22,29,20,31,21,30,42,50,41,53,47,45,49,46,48,54,55;150,170,148,172,160,152,168,158,162,146,174,154,167,157,164,155,166,156,165,177,185,176,188,182,180,184,181,183,189,190;240,259,238,261,250,242,258,248,252,236,263,244,257,247,254,245,256,246,255,266,274,265,277,271,269,273,270,272,278,279;60,80,58,82,70,62,78,68,72,56,84,64,77,67,74,65,76,66,75,87,95,86,98,92,90,94,91,93,99,100;284,304,282,306,294,286,302,296,292,280,308,288,301,298,291,289,300,299,290,311,310,320,316,319,314,318,317,315,321;326,346,324,348,336,328,344,338,334,322,350,330,343,340,333,331,342,341,332,353,352,362,358,361,356,360,359,357,363;364,368,369,370,365,366,367,371;372,376,377,378,373,374,375,379;380,384,385,386,381,382,383,387;388,392,393,394,389,390,391,395;396,400,401,402,397,398,399,403;2;3;4;1;404,405,406,407,408;5;6;7;8;9;10/E:;;2*(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)(27,28)(29,30);;;;;5*(2,3,4)(5,6,7);;;;;(1,2,3,4);;;;;;/gE:;;2*(1,2);;;;;;;;;;;;;;;;;;;;/it:im;;;;;;;;;;;;;;;;;;;;;;;/CRV:21.4,25-1,29-1,30-1;20.4,29-1,30-1;2*29-1,30-1;20.4,25-1,29-1,30-1;29-1;2*29-1;5*8.6;;;;;5.6;;;;;;/rA:408nGdGdGdGdOOOOOOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNNHHNNNNNNHHNOOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNNHHNNNNNNHHNOOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNNHHNNN4NNN4HHNOOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNNHHNNNNNNHHNOOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNN4HHNNN4NNNHHNOOCHCHCHCHCCCCCHCHCHCCCCCCHCHCHNN4HHNNNNNNHHNOOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNNHHNNNNNNNOCHCHCHCHCCCCCHCHCHCCCCCHCHCHCHNNHHNNNNNNNOCOOOFFFSCOOOFFFSCOOOFFFSCOOOFFFSCOOOFFFSOOOOS/rB:;;;s1;;s2;s3;;s4;;s11;s11;s13;d13;s15;s15;s17;d17;s19;;s21;s22;s23;d23;s25;s25;s27;d27;s29;;s31;d32;s33;s33;s35;d35;s37;s37;s39;d11s19;s20;s42;s42;d20;s21s45;d22s29;s30;d31s48;s31;s50;s50;s32d39;s1s21;s1s30;;s56;d56;s58;s58;s60;d60;s62;s62;s64;;s66;s67;s68;d68;s70;s70;s72;d72;s74;;s76;d77;s78;s78;s80;d80;s82;s82;s84;s56d64;s65;s87;s87;d65;s66s90;d67s74;d75;d76s93;s76;s95;s95;s77d84;s2s66;s2s75;;s101;s101;s103;d103;s105;s105;s107;d107;s109;;s111;s112;s113;d113;s115;s115;s117;d117;s119;;s121;d122;s123;s123;s125;d125;s127;s127;s129;d101s109;s110;s132;s132;s1s110;s111s135;s2d112s119;s120;s121s138;d121;s140;s140;s122d129;s1s111;s2s120;;s146;s146;s148;d148;s150;s150;s152;d152;s154;;s156;d157;s158;s158;s160;d160;s162;s162;s164;;s166;d167;s168;s168;s170;d170;s172;s172;s174;d146s154;s155;s177;s177;d155;s156s180;s157d164;s165;d166s183;s166;s185;s185;s167d174;s3s156;s3s165;;s191;s191;s193;d193;s195;s195;s197;d197;s199;;s201;s202;s203;d203;s205;s205;s207;d207;s209;;s211;d212;s213;s213;s215;d215;s217;s217;s219;d191s199;d200;s222;s222;s200;s201s225;s4d202s209;s210;d211s228;s211;s230;s230;s212d219;s4s201;s4s210;;s236;d236;s238;s238;s240;d240;s242;s242;s244;;s246;d247;s248;s248;s250;d250;s252;s252;s254;;s256;s257;d258;s259;s259;s261;d261;s263;s236d244;d245;s266;s266;s3s245;s246s269;s247d254;s255;d256s272;s256;s274;s274;d257s263;s4s246;s4s255;;s280;d280;s282;s282;s284;d284;s286;s286;s288;;s290;s291;s292;d292;s294;s294;s296;d296;s298;;s300;s301;s302;d302;s304;s304;s306;d306;s308;s280d288;s289;s311;s311;d289;s290s314;d291s298;s299;d300s317;d299s300;d301s308;s1s290;;s322;d322;s324;s324;s326;d326;s328;s328;s330;;s332;d333;s334;s334;s336;d336;s338;s338;s340;;s342;d343;s344;s344;s346;d346;s348;s348;s350;s322d330;s331;s353;s353;d331;s332s356;s333d340;s341;d342s359;d341s342;s343d350;s3s332;;;;;s364;s364;s364;s364d365d366s367;;;;;s372;s372;s372;s372s373d374d375;;;;;s380;s380;s380;s380d381d382s383;;;;;s388;s388;s388;s388d389d390s391;;;;;s396;s396;s396;s396d397s398d399;;;;;s404d405d406s407;/rC:12.029,8.1369,14.9024;11.4376,5.1635,12.4519;11.9434,8.2413,4.2421;11.7654,5.1931,6.6961;11.3415,10.0032,13.4494;12.7204,7.4467,12.5704;10.6995,6.6271,10.6105;13.3852,9.6967,5.5715;11.2729,7.808,6.6708;12.9013,6.2178,8.6087;7.3291,6.3111,20.1799;6.752,6.7778,19.5831;6.8198,5.722,21.3312;5.8851,5.7525,21.4967;7.6369,5.1051,22.2129;7.2839,4.6757,22.983;8.9701,5.1147,21.978;9.5776,4.7619,22.6172;9.4248,5.6365,20.8037;10.8933,5.6338,20.5072;12.7203,6.8857,17.9197;14.0852,7.2285,17.4615;15.2547,6.8746,18.143;15.2077,6.4106,18.9709;16.4545,7.2055,17.6078;17.2624,6.9145,18.016;16.4862,7.9667,16.472;17.3186,8.2513,16.11;15.2948,8.3209,15.8482;15.1704,9.2287,14.6969;17.0606,11.2751,12.6293;16.9167,12.2027,11.5897;18.0558,12.6786,10.9736;18.9291,12.4411,11.2624;17.8385,13.527,9.8955;18.5967,13.8853,9.4489;16.6296,13.8695,9.4527;16.4982,14.3641,8.6518;15.5912,13.4553,10.242;14.7289,13.8035,10.0457;8.6271,6.2188,19.9142;11.7516,4.9997,21.2465;12.5912,4.9419,20.9923;11.4923,4.6282,22.0011;11.2045,6.2193,19.3617;12.5673,6.3558,19.0698;14.1106,7.9369,16.3453;16.2884,9.7572,14.2002;16.0266,10.653,13.176;18.2886,10.8658,12.9643;18.3918,10.2013,13.5341;18.9951,11.2597,12.6177;15.6881,12.5796,11.2971;11.7561,7.2065,17.1027;13.9798,9.4792,14.2418;5.4482,.2755,16.9379;4.9084,-.2158,17.5462;4.8602,1.0945,15.9868;3.9156,1.1892,15.9637;5.6266,1.7623,15.0935;5.2243,2.304,14.4236;6.9731,1.6456,15.159;7.5281,2.1587,14.5853;7.5266,.786,16.0638;9.0224,.7148,16.0561;11.4119,2.3777,14.2696;12.8147,2.345,13.7883;13.8113,1.4795,14.2503;13.6469,.9183,14.9973;15.0049,1.4454,13.6227;15.6739,.8237,13.8845;15.2318,2.3307,12.5985;16.0593,2.3185,12.1326;14.245,3.2441,12.2365;14.3815,4.2762,11.1969;16.8551,5.3584,8.9714;17.011,6.3028,7.9511;18.1993,6.4603,7.258;18.9767,5.9467,7.4505;18.1629,7.4321,6.2569;18.953,7.5656,5.7486;17.114,8.1817,5.9643;17.0992,8.774,5.225;16.0515,8.0393,6.8152;15.3489,8.6748,6.7574;6.788,.1783,16.9918;9.7142,-.1273,16.7569;10.5899,-.1547,16.6722;9.3081,-.6714,17.3191;9.6087,1.5523,15.1975;10.9895,1.4303,15.0011;13.0522,3.2373,12.8295;15.5513,4.3202,10.577;15.6732,5.271,9.5836;17.8509,4.5471,9.3565;17.7199,3.966,10.0033;18.6358,4.5957,8.9637;15.9362,7.045,7.7431;10.6788,3.3879,13.8672;13.3647,5.047,10.9571;12.3814,11.0348,16.7646;13.2084,11.0609,16.2987;12.1021,11.9938,17.7272;12.7491,12.6552,17.9428;10.896,11.9858,18.3664;10.6844,12.6606,19.0017;10.0029,11.0021,18.0853;9.1686,10.9642,18.5358;10.3217,10.0723,17.1419;9.293,9.0992,16.6568;9.1626,6.8108,14.181;8.2815,5.8356,13.5072;6.9198,5.6552,13.7459;6.5037,6.1651,14.4313;6.1738,4.7734,13.0336;5.2389,4.6808,13.176;6.8386,4.0261,12.1018;6.3658,3.3865,11.5858;8.208,4.1949,11.9093;9.028,3.4731,10.9351;8.7134,.9851,8.5671;9.5336,.1336,7.8278;8.9845,-.7662,6.9346;8.0537,-.8172,6.7536;9.9273,-1.593,6.3146;9.603,-2.336,5.8218;11.2474,-1.4202,6.3685;11.8641,-1.9849,5.9181;11.6267,-.3498,7.1309;12.5548,-.1499,7.1463;11.4913,10.0787,16.4951;8.1521,8.8766,17.2421;7.5937,8.2863,16.9071;7.9389,9.3174,17.9736;9.6423,8.4522,15.5544;8.6937,7.5407,15.1089;8.9126,5.1002,12.5908;8.4253,2.5284,10.2305;9.2924,1.9091,9.3334;7.3781,.9694,8.5017;6.909,1.5583,8.9599;6.9686,.3711,8.005;10.8168,.4668,7.8741;10.4096,6.8442,13.7682;10.3069,3.6729,10.8878;11.1823,14.0434,8.9291;12.0625,13.7758,9.1716;10.5704,15.0793,9.6106;11.0485,15.5424,10.2844;9.2913,15.4454,9.3295;8.8762,16.1686,9.7838;8.6306,14.7475,8.3785;7.7139,14.9263,8.2013;9.2939,13.7801,7.6738;8.5902,13.0246,6.5919;9.403,10.3828,4.5781;8.9002,9.5408,3.4731;7.5958,9.5834,2.9725;6.944,10.1334,3.3883;7.2672,8.8367,1.8867;6.3882,8.8706,1.5248;8.2236,8.0277,1.3207;8.0185,7.499,.5583;9.5007,7.9992,1.879;10.6482,7.2086,1.4054;11.7549,5.1896,-1.1782;13.0154,4.803,-1.648;13.1975,3.93,-2.6991;12.4705,3.5364,-3.1689;14.5232,3.6702,-3.0226;14.6885,3.0973,-3.7618;15.5742,4.1585,-2.3795;16.4632,3.8794,-2.5644;15.2731,5.0987,-1.4323;15.994,5.5653,-1.0281;10.5482,13.4213,7.9395;7.3372,13.2062,6.3069;6.9273,12.6598,5.7525;6.8972,13.8759,6.6727;9.2903,12.0213,6.0605;8.6249,11.2756,5.071;9.8014,8.6969,2.9725;10.5142,6.5612,.2541;11.7229,6.005,-.1232;10.5948,4.8811,-1.7712;9.8402,5.2144,-1.4631;10.5855,4.3455,-2.472;14.0048,5.4103,-1.0281;10.6373,10.1556,4.9401;11.7523,7.1871,2.0985;8.2901,9.4059,12.3097;9.1731,9.6932,12.5138;7.2222,9.9436,12.9989;7.369,10.6215,13.6496;5.9578,9.5024,12.7525;5.2197,9.8502,13.2376;5.7765,8.5586,11.8092;4.9056,8.2293,11.6166;6.861,8.0834,11.1315;6.6811,6.9883,10.115;8.6761,5.2472,7.9588;8.5632,4.1372,6.9769;7.3683,3.4996,6.6496;6.5684,3.7563,7.0924;7.3272,2.5225,5.7178;6.5072,2.1163,5.4676;8.5164,2.142,5.148;8.5398,1.4286,4.5204;9.6848,2.807,5.4945;11.0103,2.5294,4.9208;12.8387,.0798,3.2805;14.1542,-.0284,2.8223;14.5523,-1.0015,1.9367;13.9446,-1.6202,1.5517;15.9146,-1.0096,1.648;16.2455,-1.7382,1.1359;16.7939,-.0842,2.0253;17.6831,-.032,1.6942;16.2757,.7886,2.9494;16.8686,1.4321,3.319;8.0993,8.497,11.3664;5.5335,6.4456,9.8878;5.4574,5.8172,9.2756;4.8266,6.7037,10.3422;7.7826,6.6345,9.4566;7.6012,5.5873,8.5402;9.7075,3.7828,6.4109;11.1712,1.3848,4.2662;12.4967,1.1807,3.9428;11.8655,-.7274,2.8454;11.0228,-.524,2.9956;12.0672,-1.463,2.4026;14.9866,.812,3.3883;9.8829,5.6963,8.1667;11.9449,3.3891,5.1441;12.374,11.0969,2.3064;11.6049,11.3593,2.7954;12.8698,11.9189,1.3091;12.4507,12.7541,1.1397;13.9446,11.5477,.5814;14.2676,12.1008,-.1232;14.5519,10.3681,.8702;15.3048,10.0781,.3696;14.0604,9.6118,1.8867;14.75,8.3656,2.3218;14.2881,6.0573,4.7475;14.9099,4.9073,5.4329;16.1802,4.4152,5.1364;16.6966,4.8077,4.4434;16.6742,3.3726,5.8449;17.5444,3.0322,5.6755;15.8773,2.8213,6.8152;16.1819,2.0616,7.2965;14.6292,3.3625,7.1001;13.6749,2.8371,8.0781;13.4521,.3782,10.5347;12.4853,-.1509,11.3895;12.7825,-1.135,12.3251;11.6897,-1.6187,13.0413;11.8238,-2.387,13.5842;10.4761,-1.0853,13.022;9.7727,-1.3805,13.588;10.3305,-.0618,12.1133;9.4833,.3675,12.0787;12.969,9.9419,2.5836;15.8117,7.902,1.7327;16.1948,7.168,2.0292;16.143,8.3209,1.0319;14.2132,7.7596,3.3845;14.9365,6.6404,3.8273;14.1552,4.3824,6.3917;14.0544,1.7958,8.802;13.1265,1.4106,9.7492;14.6845,-.142,10.4461;15.2669,.1967,9.8801;14.9133,-.8224,10.9582;11.2894,.3908,11.2547;13.1226,6.4235,5.1973;12.5166,3.4068,8.2052;8.3831,2.6027,19.329;8.0299,2.103,20.0567;7.5677,3.3613,18.5589;6.6302,3.3329,18.7129;8.0613,4.1891,17.5385;7.4831,4.7474,17.0341;9.3863,4.1622,17.2998;9.7534,4.6856,16.599;10.1801,3.4025,18.0468;11.6082,3.3754,17.6849;13.493,4.9985,15.2861;14.8773,5.1155,14.8086;15.8718,4.3773,15.3323;15.724,3.8091,16.0792;17.1233,4.4762,14.7432;17.8363,3.9299,15.055;17.342,5.3618,13.7112;18.1909,5.4268,13.2877;16.2852,6.1473,13.3108;16.4015,7.1285,12.2173;17.1762,8.3464,10.731;18.0074,9.1221,9.7723;19.338,8.874,9.7338;19.7211,8.2013,10.2844;20.1107,9.6012,8.8983;21.0463,9.4417,8.8713;19.5985,10.5128,8.1359;20.1708,11.0951,7.6469;18.1412,10.6554,8.0127;17.7525,11.1632,7.308;9.749,2.5632,19.0402;12.478,2.6934,18.324;13.3291,2.7461,18.1045;12.2284,2.1709,18.9901;11.9444,4.1839,16.6684;13.286,4.2816,16.3295;15.0475,5.9793,13.8075;15.3183,7.706,11.7129;15.8361,8.5468,10.7927;17.5698,7.4714,11.6243;17.3671,10.03,8.9522;12.5719,5.6869,14.6696;13.7525,3.4236,1.621;14.5185,3.8369,2.0022;13.8951,2.4126,.72;14.7654,2.1854,.4158;12.7876,1.6973,.231;12.8964,.9423,-.335;11.5569,2.1317,.6045;10.7816,1.7126,.2464;11.4233,3.1351,1.4631;10.108,3.5836,1.9637;9.2856,5.9877,4.3432;8.1537,6.7196,4.9285;6.8812,6.4487,4.5627;6.6891,5.8116,3.885;5.8636,7.1353,5.2173;4.9589,6.9279,5.0209;6.1493,8.1124,6.1491;5.4612,8.6333,6.5457;7.4806,8.3007,6.4764;7.8869,9.2432,7.5352;7.797,10.772,8.9522;7.4253,11.8637,9.8955;6.21,12.4436,9.7646;5.6305,12.2045,9.0523;5.8379,13.3742,10.681;4.9602,13.7372,10.6502;6.6726,13.7786,11.6012;6.3657,14.3456,12.2982;8.0798,13.3598,11.5666;8.7458,13.8169,12.0671;12.4788,3.8444,1.983;8.989,3.1956,1.4824;8.2394,3.5628,1.7596;8.9685,2.5618,.874;10.1636,4.5469,2.8916;9.0208,5.1274,3.4076;8.4651,7.579,5.8988;9.1222,9.3024,8.0011;9.0618,10.3063,8.9098;7.043,10.1679,8.0743;8.3945,12.2761,10.7772;10.5042,6.2518,4.7699;20.3684,5.0513,16.7993;19.6977,7.3634,16.5644;22.0645,6.8607,16.7415;20.6661,6.6139,18.6567;19.1809,4.6236,17.2382;20.3369,4.8365,15.4859;21.2161,4.135,17.2729;20.7477,6.6579,17.2363;17.3892,.8195,17.7157;16.0057,.888,19.7641;15.4261,2.2455,17.9351;15.149,-.1751,17.7888;18.0175,-.3163,17.9929;18.2577,1.7567,18.1084;17.4817,.9081,16.3911;15.8199,.9409,18.339;20.6345,2.373,21.258;20.6118,3.7607,23.2756;22.49,2.3654,22.8174;20.3846,1.339,23.4373;21.192,1.3519,20.6073;19.3349,2.1729,21.0501;20.9543,3.4386,20.5341;21.0579,2.4744,22.9098;2.4496,.9194,10.1535;2.5345,2.8811,11.5974;4.4201,2.2446,10.2266;3.8777,.9143,12.148;1.2659,.5467,10.6194;3.0387,-.2056,9.7453;2.1692,1.5279,8.9907;3.4242,1.864,11.1969;17.1272,12.7963,4.9285;15.0414,13.2207,3.8157;15.6028,10.9657,4.5319;16.8055,11.9821,2.6914;18.1768,11.9952,5.0594;16.6089,13.0175,6.1298;17.6079,13.9604,4.5011;15.973,12.1437,3.8388;11.8051,9.1965,10.7233;12.7022,9.0489,8.571;11.7777,11.0291,9.3757;13.836,10.2425,10.2189;12.5664,9.8796,9.7088;