1.00000000 1.00000000 1.00000000 < LEN 90.0000000 90.0000000 90.0000000 < ANG -0.4804850 -1.9102890 3.47542100 O 001 -0.7140980 -3.3262220 3.21490900 C 002 -2.0725200 -3.6080770 3.83921400 C 003 -3.0861390 -3.1271690 2.91431800 O 004 -4.3701490 -3.5986110 3.23340700 C 005 -5.3653060 -3.1507600 2.18210800 C 006 -5.1691880 -3.8372500 0.99978200 O 007 -6.1986950 -3.6317270 0.03943200 C 008 -5.8885710 -4.3650030 -1.1891380 C 009 -4.8938790 -3.5500060 -1.9043910 O 010 -5.3968680 -2.6190290 -2.8554920 C 011 -4.3456050 -1.7230150 -3.3503120 C 012 -4.1363180 -0.8829480 -2.3837950 O 013 -3.3501490 0.17878400 -2.6735960 C 014 -2.4058350 0.10890600 -3.7911790 C 015 -1.5902940 1.23805300 -3.9114150 C 016 -1.5636740 2.36613400 -3.0420130 C 017 -2.4770530 2.41223800 -1.9999630 C 018 -3.3365550 1.32316300 -1.8951420 C 019 -0.6454650 3.35830100 -3.2408660 O 020 -0.7284780 4.46589300 -2.4115420 C 021 0.33820800 5.34131200 -2.7861250 C 022 1.66141900 4.91430600 -2.4238740 O 023 2.71538400 5.77110400 -2.7737930 C 024 3.88112100 5.40950000 -2.2974720 C 025 4.34012200 4.47381500 -1.6592930 O 026 5.39067800 3.70690500 -2.1787760 C 027 6.06250600 2.93302500 -1.3001250 C 028 5.19034000 1.96245900 -0.7945150 O 029 5.82719600 1.02074300 -0.0160610 C 030 4.86912200 -0.0322890 0.45409400 C 031 4.01308000 0.61774000 1.42061000 O 032 3.01902200 -0.1191850 1.86918500 C 033 2.13066900 0.51244500 2.75400200 C 034 1.02695500 -0.0559490 3.31973000 C 035 0.66069700 -1.3744790 2.90661000 C 036 1.53994600 -2.0261710 2.04645700 C 037 2.68414500 -1.3937130 1.52697300 C 038 4.09903000 3.55929700 4.59608700 C 039 2.81848400 4.02222300 4.63770800 C 040 2.19804700 4.38785000 3.47388000 C 041 2.80383600 4.23951800 2.21756200 C 042 4.06223700 3.79792500 2.13123900 C 043 4.76026500 3.43219800 3.36289200 C 044 2.01739700 4.50929200 0.95353800 C 045 1.29089200 3.25439800 0.52191900 N 046 0.08233400 2.94349400 1.00903100 C 047 -0.5459640 1.75851500 0.64832200 C 048 0.14695700 0.87928200 -0.2072060 C 049 1.35878100 1.20436500 -0.6804450 C 050 1.96985400 2.42617500 -0.3120280 C 051 -0.4828080 -0.4873840 -0.5494180 C 052 -0.0657600 -1.2280360 -1.6130480 C 053 -0.6084850 -2.4922310 -1.8180670 C 054 -1.5126850 -2.9444340 -1.0103240 N 055 -2.0427640 -2.2383780 -0.0052700 C 056 -1.4938390 -0.9961910 0.25678300 C 057 -1.9518830 -4.3893830 -1.1644740 C 058 -1.2372720 -5.2140180 -0.1702100 C 059 -2.0079850 -5.8525510 0.83021800 C 060 -1.3361210 -6.5296210 1.87072600 C 061 0.02731700 -6.5694320 1.93084500 C 062 0.78073200 -5.9694810 0.91191700 C 063 0.14688900 -5.3236280 -0.1270480 C 064 -0.7348500 -3.4976560 2.26997300 H 065 -0.0332310 -3.8648070 3.62340500 H 066 -2.1481180 -3.1470450 4.67778600 H 067 -2.1773920 -4.5518670 3.98257300 H 068 -4.3561860 -4.5571040 3.27348600 H 069 -4.6333870 -3.2467560 4.08739400 H 070 -5.2530370 -2.2119840 2.02179300 H 071 -6.2560200 -3.3179020 2.49811400 H 072 -7.0318190 -3.9468210 0.39551700 H 073 -6.2673630 -2.6952520 -0.1578780 H 074 -5.5252720 -5.2296380 -0.9825770 H 075 -6.6786670 -4.4699000 -1.7240360 H 076 -5.7663980 -3.1031730 -3.5969510 H 077 -3.0739220 -2.0933070 -2.4408300 H 078 -4.6399000 -1.2605680 -4.1380150 H 079 -3.5463470 -2.2165980 -3.5491640 H 080 -2.3522210 -0.6429070 -4.3861950 H 081 -0.9872860 1.25741300 -4.6590400 H 082 -2.5136930 3.15133400 -1.3895320 H 083 -3.9978600 1.37279100 -1.2014700 H 084 -1.5748710 4.90353900 -2.5333200 H 085 -0.6352340 4.19865800 -1.4943530 H 086 0.31337100 5.44644100 -3.7403100 H 087 0.17932800 6.18990600 -2.3652970 H 088 2.49965800 6.65461700 -2.4685770 H 089 2.79081200 5.77310400 -3.7310610 H 090 4.07099300 6.14319800 -1.7101620 H 091 4.45735900 5.45460800 -3.0651350 H 092 6.02122200 4.30967400 -2.5795650 H 093 5.02240800 3.13248900 -2.8554920 H 094 6.79348100 2.50093200 -1.7487000 H 095 6.40029300 3.47223800 -0.5817890 H 096 6.51979900 0.60314700 -0.5324610 H 097 6.21358100 1.45413700 0.74851900 H 098 5.34261100 -0.7594710 0.86259000 H 099 4.34873300 -0.3610200 -0.2827390 H 100 2.31582500 1.42696300 2.97906000 H 101 0.51237000 0.41555400 3.97949000 H 102 1.36054700 -2.9369940 1.79981800 H 103 3.24615700 -1.8741220 0.91500000 H 104 2.35579900 4.09022200 5.47628000 H 105 1.31534800 4.76098900 3.51858300 H 106 4.49776700 3.72150500 1.27879300 H 107 5.66508900 3.11021600 3.33052100 H 108 1.37924500 5.20735900 1.11847700 H 109 2.61995800 4.78313700 0.25832400 H 110 -0.3526500 3.54536400 1.61792100 H 111 -1.4258130 1.54523200 0.96895300 H 112 1.81495800 0.60417400 -1.2739200 H 113 2.84138100 2.66263800 -0.6419070 H 114 0.59746600 -0.8817580 -2.2142310 H 115 -0.3116550 -3.0272920 -2.5564420 H 116 -2.7772700 -2.5794930 0.51112900 H 117 -1.8117270 -0.4833250 1.00286500 H 118 -1.7426880 -4.6970860 -2.0492910 H 119 -2.8980040 -4.4554970 -1.0180320 H 120 -2.9657980 -5.8243070 0.80401300 H 121 -1.8495310 -6.9707070 2.55052500 H 122 1.73846900 -6.0073470 0.93966400 H 123 0.67141300 -4.9425750 -0.8345940 H 124 4.76512400 3.00581100 5.81407900 C 125 5.27292600 -1.6533319 4.26950300 O 126 5.50653900 -0.2373989 4.53001500 C 127 6.86496100 0.04445600 3.90571000 C 128 7.87858000 -0.4364519 4.83060600 O 129 9.16259000 0.03499000 4.51151700 C 130 10.1577470 -0.4128609 5.56281600 C 131 9.96162900 0.27362900 6.74514200 O 132 10.9911360 0.06810600 7.70549200 C 133 10.6810120 0.80138200 8.93406200 C 134 9.68632000 -0.0136149 9.64931500 O 135 10.1893090 -0.9445919 10.6004160 C 136 9.13804600 -1.8406059 11.0952360 C 137 8.92875900 -2.6806729 10.1287190 O 138 8.14259000 -3.7424049 10.4185200 C 139 7.19827600 -3.6725269 11.5361030 C 140 6.38273500 -4.8016739 11.6563390 C 141 6.35611500 -5.9297549 10.7869370 C 142 7.26949400 -5.9758589 9.74488700 C 143 8.12899600 -4.8867839 9.64006600 C 144 5.43790600 -6.9219219 10.9857900 O 145 5.52091900 -8.0295139 10.1564660 C 146 4.45423300 -8.9049329 10.5310490 C 147 3.13102200 -8.4779269 10.1687980 O 148 2.07705700 -9.3347249 10.5187170 C 149 0.91132000 -8.9731209 10.0423960 C 150 0.45231900 -8.0374359 9.40421700 O 151 -0.5982369 -7.2705259 9.92370000 C 152 -1.2700649 -6.4966459 9.04504900 C 153 -0.3978989 -5.5260799 8.53943900 O 154 -1.0347549 -4.5843639 7.76098500 C 155 -0.0766809 -3.5313319 7.29083000 C 156 0.77936100 -4.1813609 6.32431400 O 157 1.77341900 -3.4444359 5.87573900 C 158 2.66177200 -4.0760659 4.99092200 C 159 3.76548600 -3.5076719 4.42519400 C 160 4.13174400 -2.1891419 4.83831400 C 161 3.25249500 -1.5374499 5.69846700 C 162 2.10829600 -2.1699079 6.21795100 C 163 0.69341100 -7.1229179 3.14883700 C 164 1.97395700 -7.5858439 3.10721600 C 165 2.59439400 -7.9514709 4.27104400 C 166 1.98860500 -7.8031389 5.52736200 C 167 0.73020400 -7.3615459 5.61368500 C 168 0.03217600 -6.9958189 4.38203200 C 169 2.77504400 -8.0729129 6.79138600 C 170 3.50154900 -6.8180189 7.22300500 N 171 4.71010700 -6.5071149 6.73589300 C 172 5.33840500 -5.3221359 7.09660200 C 173 4.64548400 -4.4429029 7.95213000 C 174 3.43366000 -4.7679859 8.42536900 C 175 2.82258700 -5.9897959 8.05695200 C 176 5.27524900 -3.0762369 8.29434200 C 177 4.85820100 -2.3355849 9.35797200 C 178 5.40092600 -1.0713899 9.56299100 C 179 6.30512600 -0.6191869 8.75524800 N 180 6.83520500 -1.3252429 7.75019400 C 181 6.28628000 -2.5674299 7.48814100 C 182 6.74432400 0.82576200 8.90939800 C 183 6.02971300 1.65039700 7.91513400 C 184 6.80042600 2.28893000 6.91470600 C 185 6.12856200 2.96600000 5.87419800 C 186 4.01170900 2.40586000 6.83300700 C 187 4.64555200 1.76000700 7.87197200 C 188 5.52729100 -0.0659649 5.47495100 H 189 4.82567200 0.30118600 4.12151900 H 190 6.94055900 -0.4165759 3.06713800 H 191 6.96983300 0.98824600 3.76235100 H 192 9.14862700 0.99348300 4.47143800 H 193 9.42582800 -0.3168649 3.65753000 H 194 10.0454780 -1.3516369 5.72313100 H 195 11.0484610 -0.2457189 5.24681000 H 196 11.8242600 0.38320000 7.34940700 H 197 11.0598040 -0.8683689 7.90280200 H 198 10.3177130 1.66601700 8.72750100 H 199 11.4711080 0.90627900 9.46896000 H 200 10.5588390 -0.4604479 11.3418750 H 201 7.86636300 -1.4703139 10.1857540 H 202 9.43234100 -2.3030529 11.8829390 H 203 8.33878800 -1.3470229 11.2940880 H 204 7.14466200 -2.9207139 12.1311190 H 205 5.77972700 -4.8210339 12.4039640 H 206 7.30613400 -6.7149549 9.13445600 H 207 8.79030100 -4.9364119 8.94639400 H 208 6.36731200 -8.4671599 10.2782440 H 209 5.42767500 -7.7622789 9.23927700 H 210 4.47907000 -9.0100619 11.4852340 H 211 4.61311300 -9.7535269 10.1102210 H 212 2.29278300 -10.218237 10.2135010 H 213 2.00162900 -9.3367249 11.4759850 H 214 0.72144800 -9.7068189 9.45508600 H 215 0.33508200 -9.0182289 10.8100590 H 216 -1.2287809 -7.8732949 10.3244890 H 217 -0.2299669 -6.6961099 10.6004160 H 218 -2.0010399 -6.0645529 9.49362400 H 219 -1.6078519 -7.0358589 8.32671300 H 220 -1.7273579 -4.1667679 8.27738500 H 221 -1.4211399 -5.0177579 6.99640500 H 222 -0.5501699 -2.8041499 6.88233400 H 223 0.44370800 -3.2026009 8.02766300 H 224 2.47661600 -4.9905839 4.76586400 H 225 4.28007100 -3.9791749 3.76543400 H 226 3.43189400 -0.6266269 5.94510600 H 227 1.54628400 -1.6894989 6.82992400 H 228 2.43664200 -7.6538429 2.26864400 H 229 3.47709300 -8.3246099 4.22634100 H 230 0.29467400 -7.2851259 6.46613100 H 231 -0.8726479 -6.6738369 4.41440300 H 232 3.41319600 -8.7709799 6.62644700 H 233 2.17248300 -8.3467579 7.48660000 H 234 5.14509100 -7.1089849 6.12700300 H 235 6.21825400 -5.1088529 6.77597100 H 236 2.97748300 -4.1677949 9.01884400 H 237 1.95106000 -6.2262589 8.38683100 H 238 4.19497500 -2.6818629 9.95915500 H 239 5.10409600 -0.5363289 10.3013660 H 240 7.56971100 -0.9841279 7.23379500 H 241 6.60416800 -3.0802959 6.74205900 H 242 6.53512900 1.13346500 9.79421500 H 243 7.69044500 0.89187600 8.76295600 H 244 7.75823900 2.26068600 6.94091100 H 245 6.64197200 3.40708600 5.19439900 H 246 3.05397200 2.44372600 6.80526000 H 247 4.12102800 1.37895400 8.57951800 H 248 O 001 - C 002 = 1.459 O 001 - C 036 = 1.383 C 002 - C 003 = 1.521 C 002 - H 065 = 0.961 C 002 - H 066 = 0.959 C 003 - O 004 = 1.454 C 003 - H 067 = 0.960 C 003 - H 068 = 0.960 O 004 - C 005 = 1.405 C 005 - C 006 = 1.515 C 005 - H 069 = 0.959 C 005 - H 070 = 0.960 C 006 - O 007 = 1.381 C 006 - H 071 = 0.959 C 006 - H 072 = 0.960 O 007 - C 008 = 1.423 C 008 - C 009 = 1.464 C 008 - H 073 = 0.959 C 008 - H 074 = 0.959 C 009 - O 010 = 1.471 C 009 - H 075 = 0.960 C 009 - H 076 = 0.960 O 010 - C 011 = 1.423 C 011 - C 012 = 1.467 C 011 - H 077 = 0.960 C 012 - O 013 = 1.298 C 012 - H 079 = 0.960 C 012 - H 080 = 0.960 O 013 - C 014 = 1.353 C 014 - C 015 = 1.465 C 014 - C 019 = 1.384 C 015 - C 016 = 1.398 C 015 - H 081 = 0.960 C 016 - C 017 = 1.424 C 016 - H 082 = 0.961 C 017 - C 018 = 1.386 C 017 - O 020 = 1.366 C 018 - C 019 = 1.391 C 018 - H 083 = 0.959 C 019 - H 084 = 0.960 O 020 - C 021 = 1.386 C 021 - C 022 = 1.430 C 021 - H 085 = 0.961 C 021 - H 086 = 0.960 C 022 - O 023 = 1.437 C 022 - H 087 = 0.960 C 022 - H 088 = 0.960 O 023 - C 024 = 1.403 C 024 - C 025 = 1.310 C 024 - H 089 = 0.959 C 024 - H 090 = 0.960 C 025 - O 026 = 1.222 C 025 - H 091 = 0.959 C 025 - H 092 = 0.961 O 026 - C 027 = 1.401 C 027 - C 028 = 1.350 C 027 - H 093 = 0.960 C 027 - H 094 = 0.961 C 028 - O 029 = 1.399 C 028 - H 095 = 0.960 C 028 - H 096 = 0.960 O 029 - C 030 = 1.378 C 030 - C 031 = 1.499 C 030 - H 097 = 0.960 C 030 - H 098 = 0.960 C 031 - O 032 = 1.446 C 031 - H 099 = 0.959 C 031 - H 100 = 0.960 O 032 - C 033 = 1.316 C 033 - C 034 = 1.404 C 033 - C 038 = 1.361 C 034 - C 035 = 1.364 C 034 - H 101 = 0.960 C 035 - C 036 = 1.429 C 035 - H 102 = 0.960 C 036 - C 037 = 1.392 C 037 - C 038 = 1.407 C 037 - H 103 = 0.961 C 038 - H 104 = 0.960 C 039 - C 040 = 1.362 C 039 - C 044 = 1.405 C 039 - C 125 = 1.495 C 040 - C 041 = 1.369 C 040 - H 105 = 0.960 C 041 - C 042 = 1.403 C 041 - H 106 = 0.959 C 042 - C 043 = 1.336 C 042 - C 045 = 1.513 C 043 - C 044 = 1.462 C 043 - H 107 = 0.960 C 044 - H 108 = 0.961 C 045 - N 046 = 1.513 C 045 - H 109 = 0.960 C 045 - H 110 = 0.960 N 046 - C 047 = 1.340 N 046 - C 051 = 1.357 C 047 - C 048 = 1.389 C 047 - H 111 = 0.960 C 048 - C 049 = 1.409 C 048 - H 112 = 0.960 C 049 - C 050 = 1.341 C 049 - C 052 = 1.543 C 050 - C 051 = 1.415 C 050 - H 113 = 0.959 C 051 - H 114 = 0.961 C 052 - C 053 = 1.362 C 052 - C 057 = 1.390 C 053 - C 054 = 1.391 C 053 - H 115 = 0.960 C 054 - N 055 = 1.294 C 054 - H 116 = 0.959 N 055 - C 056 = 1.338 N 055 - C 058 = 1.518 C 056 - C 057 = 1.383 C 056 - H 117 = 0.960 C 057 - H 118 = 0.960 C 058 - C 059 = 1.476 C 058 - H 119 = 0.960 C 058 - H 120 = 0.960 C 059 - C 060 = 1.415 C 059 - C 064 = 1.389 C 060 - C 061 = 1.412 C 060 - H 121 = 0.959 C 061 - C 062 = 1.365 C 061 - H 122 = 0.959 C 062 - C 063 = 1.402 C 062 - C 164 = 1.495 C 063 - C 064 = 1.378 C 063 - H 123 = 0.959 C 064 - H 124 = 0.960 C 125 - C 186 = 1.365 C 125 - C 187 = 1.402 O 126 - C 127 = 1.459 O 126 - C 161 = 1.383 C 127 - C 128 = 1.521 C 127 - H 189 = 0.961 C 127 - H 190 = 0.959 C 128 - O 129 = 1.454 C 128 - H 191 = 0.960 C 128 - H 192 = 0.960 O 129 - C 130 = 1.405 C 130 - C 131 = 1.515 C 130 - H 193 = 0.959 C 130 - H 194 = 0.960 C 131 - O 132 = 1.381 C 131 - H 195 = 0.959 C 131 - H 196 = 0.960 O 132 - C 133 = 1.423 C 133 - C 134 = 1.464 C 133 - H 197 = 0.959 C 133 - H 198 = 0.959 C 134 - O 135 = 1.471 C 134 - H 199 = 0.960 C 134 - H 200 = 0.960 O 135 - C 136 = 1.423 C 136 - C 137 = 1.467 C 136 - H 201 = 0.960 C 137 - O 138 = 1.298 C 137 - H 203 = 0.960 C 137 - H 204 = 0.960 O 138 - C 139 = 1.353 C 139 - C 140 = 1.465 C 139 - C 144 = 1.384 C 140 - C 141 = 1.398 C 140 - H 205 = 0.960 C 141 - C 142 = 1.424 C 141 - H 206 = 0.961 C 142 - C 143 = 1.386 C 142 - O 145 = 1.366 C 143 - C 144 = 1.391 C 143 - H 207 = 0.959 C 144 - H 208 = 0.960 O 145 - C 146 = 1.386 C 146 - C 147 = 1.430 C 146 - H 209 = 0.961 C 146 - H 210 = 0.960 C 147 - O 148 = 1.437 C 147 - H 211 = 0.960 C 147 - H 212 = 0.960 O 148 - C 149 = 1.403 C 149 - C 150 = 1.310 C 149 - H 213 = 0.959 C 149 - H 214 = 0.960 C 150 - O 151 = 1.222 C 150 - H 215 = 0.959 C 150 - H 216 = 0.961 O 151 - C 152 = 1.401 C 152 - C 153 = 1.350 C 152 - H 217 = 0.960 C 152 - H 218 = 0.961 C 153 - O 154 = 1.399 C 153 - H 219 = 0.960 C 153 - H 220 = 0.960 O 154 - C 155 = 1.378 C 155 - C 156 = 1.499 C 155 - H 221 = 0.960 C 155 - H 222 = 0.960 C 156 - O 157 = 1.446 C 156 - H 223 = 0.959 C 156 - H 224 = 0.960 O 157 - C 158 = 1.316 C 158 - C 159 = 1.404 C 158 - C 163 = 1.361 C 159 - C 160 = 1.364 C 159 - H 225 = 0.960 C 160 - C 161 = 1.429 C 160 - H 226 = 0.960 C 161 - C 162 = 1.392 C 162 - C 163 = 1.407 C 162 - H 227 = 0.961 C 163 - H 228 = 0.960 C 164 - C 165 = 1.362 C 164 - C 169 = 1.405 C 165 - C 166 = 1.369 C 165 - H 229 = 0.960 C 166 - C 167 = 1.403 C 166 - H 230 = 0.959 C 167 - C 168 = 1.336 C 167 - C 170 = 1.513 C 168 - C 169 = 1.462 C 168 - H 231 = 0.960 C 169 - H 232 = 0.961 C 170 - N 171 = 1.513 C 170 - H 233 = 0.960 C 170 - H 234 = 0.960 N 171 - C 172 = 1.340 N 171 - C 176 = 1.357 C 172 - C 173 = 1.389 C 172 - H 235 = 0.960 C 173 - C 174 = 1.409 C 173 - H 236 = 0.960 C 174 - C 175 = 1.341 C 174 - C 177 = 1.543 C 175 - C 176 = 1.415 C 175 - H 237 = 0.959 C 176 - H 238 = 0.961 C 177 - C 178 = 1.362 C 177 - C 182 = 1.390 C 178 - C 179 = 1.391 C 178 - H 239 = 0.960 C 179 - N 180 = 1.294 C 179 - H 240 = 0.959 N 180 - C 181 = 1.338 N 180 - C 183 = 1.518 C 181 - C 182 = 1.383 C 181 - H 241 = 0.960 C 182 - H 242 = 0.960 C 183 - C 184 = 1.476 C 183 - H 243 = 0.960 C 183 - H 244 = 0.960 C 184 - C 185 = 1.415 C 184 - C 188 = 1.389 C 185 - C 186 = 1.412 C 185 - H 245 = 0.959 C 186 - H 246 = 0.959 C 187 - C 188 = 1.378 C 187 - H 247 = 0.959 C 188 - H 248 = 0.960