Skip to content
Snippets Groups Projects
Commit 03b675eb authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
Browse files

Add small water system (300 atoms).

parent b73145d4
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
data/benchmarks/water/water_300.fgeo 0 → 100644
+ 609
− 0
View file @ 03b675eb
XTLGRF 200
DESCRP Water_100
CRYSTX 14.42850 14.42850 14.42850 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 1 H 11.89039 10.92609 13.94080 H 1 1 0.00000
HETATM 2 O 11.48174 10.12782 14.41875 O 1 1 0.00000
HETATM 3 H 10.83496 9.73341 13.78769 H 1 1 0.00000
HETATM 4 H 2.00369 4.19589 2.76519 H 1 1 0.00000
HETATM 5 O 1.16011 3.84526 2.27866 O 1 1 0.00000
HETATM 6 H 1.36455 3.81098 1.28883 H 1 1 0.00000
HETATM 7 H 2.59208 5.44424 7.09101 H 1 1 0.00000
HETATM 8 O 2.09827 6.13339 7.66317 O 1 1 0.00000
HETATM 9 H 1.62871 5.62610 8.41737 H 1 1 0.00000
HETATM 10 H 10.77665 13.12885 6.46024 H 1 1 0.00000
HETATM 11 O 9.94049 13.65955 6.69782 O 1 1 0.00000
HETATM 12 H 9.30917 13.61265 5.90504 H 1 1 0.00000
HETATM 13 H 2.77812 13.66632 0.84928 H 1 1 0.00000
HETATM 14 O 3.44667 12.93128 0.76392 O 1 1 0.00000
HETATM 15 H 2.93625 12.14380 0.38234 H 1 1 0.00000
HETATM 16 H 11.96547 7.16313 1.46613 H 1 1 0.00000
HETATM 17 O 11.07002 7.58925 1.53798 O 1 1 0.00000
HETATM 18 H 11.13244 8.44464 1.03346 H 1 1 0.00000
HETATM 19 H 0.48826 6.53943 1.34756 H 1 1 0.00000
HETATM 20 O 13.90379 6.37087 1.42594 O 1 1 0.00000
HETATM 21 H 13.74365 5.86742 2.31008 H 1 1 0.00000
HETATM 22 H 1.73785 11.50613 9.64343 H 1 1 0.00000
HETATM 23 O 1.63467 12.40948 10.06792 O 1 1 0.00000
HETATM 24 H 2.56767 12.80601 10.10735 H 1 1 0.00000
HETATM 25 H 8.26956 1.06471 5.41504 H 1 1 0.00000
HETATM 26 O 8.41719 2.01731 5.62797 O 1 1 0.00000
HETATM 27 H 9.36905 2.19380 5.39265 H 1 1 0.00000
HETATM 28 H 1.74090 10.02796 13.76343 H 1 1 0.00000
HETATM 29 O 1.66864 10.87180 14.31579 O 1 1 0.00000
HETATM 30 H 1.27167 10.63186 0.81033 H 1 1 0.00000
HETATM 31 H 5.16473 13.77242 9.92069 H 1 1 0.00000
HETATM 32 O 4.36013 13.49093 10.41874 O 1 1 0.00000
HETATM 33 H 4.68160 12.78804 11.04842 H 1 1 0.00000
HETATM 34 H 6.53736 11.60845 12.46428 H 1 1 0.00000
HETATM 35 O 5.55387 11.48598 12.25238 O 1 1 0.00000
HETATM 36 H 5.15747 11.04335 13.06629 H 1 1 0.00000
HETATM 37 H 8.14741 2.86791 11.05447 H 1 1 0.00000
HETATM 38 O 8.16028 2.78040 12.09376 O 1 1 0.00000
HETATM 39 H 8.83238 2.07204 12.33207 H 1 1 0.00000
HETATM 40 H 9.13243 13.28408 11.90437 H 1 1 0.00000
HETATM 41 O 9.17499 14.15344 11.40697 O 1 1 0.00000
HETATM 42 H 8.47943 14.08442 10.69137 H 1 1 0.00000
HETATM 43 H 0.23824 9.02352 5.11355 H 1 1 0.00000
HETATM 44 O 0.51369 9.32541 6.06124 O 1 1 0.00000
HETATM 45 H 0.84094 10.30394 5.97479 H 1 1 0.00000
HETATM 46 H 0.09101 3.13071 13.57319 H 1 1 0.00000
HETATM 47 O 13.56428 2.69387 13.61661 O 1 1 0.00000
HETATM 48 H 12.92379 3.40106 14.06682 H 1 1 0.00000
HETATM 49 H 9.63841 11.82533 2.11177 H 1 1 0.00000
HETATM 50 O 10.26788 11.06697 2.42009 O 1 1 0.00000
HETATM 51 H 10.69893 10.66171 1.58403 H 1 1 0.00000
HETATM 52 H 10.74626 7.44686 11.50115 H 1 1 0.00000
HETATM 53 O 9.79623 7.18644 11.66065 O 1 1 0.00000
HETATM 54 H 9.30045 7.56287 10.88320 H 1 1 0.00000
HETATM 55 H 13.01689 2.78112 7.45509 H 1 1 0.00000
HETATM 56 O 12.28307 3.26915 7.98177 O 1 1 0.00000
HETATM 57 H 11.56497 2.56216 8.18970 H 1 1 0.00000
HETATM 58 H 12.66697 4.88417 7.29077 H 1 1 0.00000
HETATM 59 O 13.21411 5.52272 6.73282 O 1 1 0.00000
HETATM 60 H 14.14902 5.44787 7.04520 H 1 1 0.00000
HETATM 61 H 11.38359 3.39062 4.48995 H 1 1 0.00000
HETATM 62 O 11.34236 2.45884 4.79607 O 1 1 0.00000
HETATM 63 H 12.05673 2.39111 5.47306 H 1 1 0.00000
HETATM 64 H 6.85249 0.56423 9.32327 H 1 1 0.00000
HETATM 65 O 6.34917 1.38247 8.97670 O 1 1 0.00000
HETATM 66 H 5.70280 1.71432 9.72323 H 1 1 0.00000
HETATM 67 H 11.94067 7.63769 10.15591 H 1 1 0.00000
HETATM 68 O 11.51696 7.19535 9.32255 O 1 1 0.00000
HETATM 69 H 11.77027 7.76911 8.52063 H 1 1 0.00000
HETATM 70 H 12.24961 5.61397 10.13643 H 1 1 0.00000
HETATM 71 O 12.57578 4.67787 10.34072 O 1 1 0.00000
HETATM 72 H 12.27019 4.09070 9.57171 H 1 1 0.00000
HETATM 73 H 8.66021 10.79653 13.31026 H 1 1 0.00000
HETATM 74 O 8.44665 11.73295 13.07620 O 1 1 0.00000
HETATM 75 H 8.55918 12.24801 13.92151 H 1 1 0.00000
HETATM 76 H 13.81202 6.42247 13.89470 H 1 1 0.00000
HETATM 77 O 13.75234 6.37764 12.88706 O 1 1 0.00000
HETATM 78 H 0.20696 6.00962 12.53920 H 1 1 0.00000
HETATM 79 H 14.41565 1.91356 5.22336 H 1 1 0.00000
HETATM 80 O 14.12787 1.99859 6.19450 O 1 1 0.00000
HETATM 81 H 0.50741 1.75914 6.77205 H 1 1 0.00000
HETATM 82 H 2.65222 7.58488 1.63764 H 1 1 0.00000
HETATM 83 O 2.16243 7.05951 0.95996 O 1 1 0.00000
HETATM 84 H 2.27479 7.53302 0.08402 H 1 1 0.00000
HETATM 85 H 4.22555 10.30181 1.00717 H 1 1 0.00000
HETATM 86 O 4.63173 9.84242 0.20578 O 1 1 0.00000
HETATM 87 H 5.09583 8.98645 0.55128 H 1 1 0.00000
HETATM 88 H 8.06792 5.31674 2.33112 H 1 1 0.00000
HETATM 89 O 7.67942 4.81987 3.14372 O 1 1 0.00000
HETATM 90 H 6.88313 4.30135 2.78128 H 1 1 0.00000
HETATM 91 H 4.76362 6.55180 10.61359 H 1 1 0.00000
HETATM 92 O 4.26951 7.35097 11.05470 O 1 1 0.00000
HETATM 93 H 4.80754 8.19983 10.81557 H 1 1 0.00000
HETATM 94 H 9.09728 5.25359 14.38060 H 1 1 0.00000
HETATM 95 O 8.77589 5.81488 0.74034 O 1 1 0.00000
HETATM 96 H 9.58872 6.29919 1.09909 H 1 1 0.00000
HETATM 97 H 12.62840 12.11080 7.36656 H 1 1 0.00000
HETATM 98 O 12.17397 11.84284 6.46343 O 1 1 0.00000
HETATM 99 H 12.68322 12.33234 5.72117 H 1 1 0.00000
HETATM 100 H 0.19738 11.57590 2.47466 H 1 1 0.00000
HETATM 101 O 0.88137 10.81831 2.52408 O 1 1 0.00000
HETATM 102 H 0.40626 10.00473 2.92615 H 1 1 0.00000
HETATM 103 H 13.40477 2.07917 11.85112 H 1 1 0.00000
HETATM 104 O 13.55904 1.96064 10.85681 O 1 1 0.00000
HETATM 105 H 13.14848 2.76093 10.41951 H 1 1 0.00000
HETATM 106 H 8.27115 8.65789 9.07103 H 1 1 0.00000
HETATM 107 O 8.31413 9.27161 9.89500 O 1 1 0.00000
HETATM 108 H 8.74814 10.13297 9.59304 H 1 1 0.00000
HETATM 109 H 9.85409 5.52272 12.16165 H 1 1 0.00000
HETATM 110 O 9.85917 4.69413 12.75730 O 1 1 0.00000
HETATM 111 H 9.08190 4.06564 12.45541 H 1 1 0.00000
HETATM 112 H 14.39397 0.55202 0.82526 H 1 1 0.00000
HETATM 113 O 0.91952 0.43505 1.14447 O 1 1 0.00000
HETATM 114 H 1.52392 0.87187 0.45884 H 1 1 0.00000
HETATM 115 H 2.05632 12.60340 5.79305 H 1 1 0.00000
HETATM 116 O 1.41753 11.95049 5.40231 O 1 1 0.00000
HETATM 117 H 0.58673 12.46645 5.14123 H 1 1 0.00000
HETATM 118 H 12.14835 13.34252 13.62805 H 1 1 0.00000
HETATM 119 O 12.28908 12.52844 13.06205 O 1 1 0.00000
HETATM 120 H 13.30036 12.53701 12.78694 H 1 1 0.00000
HETATM 121 H 0.81366 9.32043 8.01780 H 1 1 0.00000
HETATM 122 O 1.13979 9.71399 8.88977 O 1 1 0.00000
HETATM 123 H 2.18904 9.72618 8.84144 H 1 1 0.00000
HETATM 124 H 1.81360 1.40383 8.92085 H 1 1 0.00000
HETATM 125 O 1.94895 1.58486 7.94172 O 1 1 0.00000
HETATM 126 H 2.56857 0.85742 7.59855 H 1 1 0.00000
HETATM 127 H 0.76917 12.45379 11.57984 H 1 1 0.00000
HETATM 128 O 0.49224 12.70790 12.54216 O 1 1 0.00000
HETATM 129 H 0.89610 12.00672 13.17809 H 1 1 0.00000
HETATM 130 H 5.23158 13.39868 0.95434 H 1 1 0.00000
HETATM 131 O 6.15196 13.82988 1.02055 O 1 1 0.00000
HETATM 132 H 6.16237 0.02548 1.85055 H 1 1 0.00000
HETATM 133 H 9.91205 2.09353 1.97805 H 1 1 0.00000
HETATM 134 O 9.14874 1.79349 1.43329 O 1 1 0.00000
HETATM 135 H 9.50205 1.65131 0.48434 H 1 1 0.00000
HETATM 136 H 3.27030 8.07868 12.33666 H 1 1 0.00000
HETATM 137 O 2.73916 8.66348 12.99656 O 1 1 0.00000
HETATM 138 H 3.43555 9.21028 13.55851 H 1 1 0.00000
HETATM 139 H 4.24205 3.90024 6.47552 H 1 1 0.00000
HETATM 140 O 3.25526 4.03544 6.25931 O 1 1 0.00000
HETATM 141 H 2.76772 3.31085 6.75414 H 1 1 0.00000
HETATM 142 H 3.43196 5.86576 3.55292 H 1 1 0.00000
HETATM 143 O 3.36741 4.81754 3.58883 O 1 1 0.00000
HETATM 144 H 3.25822 4.54718 4.56837 H 1 1 0.00000
HETATM 145 H 12.47169 11.81170 1.67083 H 1 1 0.00000
HETATM 146 O 13.14726 12.47789 1.95018 O 1 1 0.00000
HETATM 147 H 12.86787 13.33368 1.52019 H 1 1 0.00000
HETATM 148 H 5.60289 10.33165 11.00952 H 1 1 0.00000
HETATM 149 O 5.66604 9.62676 10.24192 O 1 1 0.00000
HETATM 150 H 6.68344 9.52392 9.99908 H 1 1 0.00000
HETATM 151 H 1.07569 3.50115 9.04134 H 1 1 0.00000
HETATM 152 O 1.00933 4.39227 9.47022 O 1 1 0.00000
HETATM 153 H 0.06626 4.45870 9.82333 H 1 1 0.00000
HETATM 154 H 9.17464 4.50946 8.06792 H 1 1 0.00000
HETATM 155 O 9.63665 5.18629 7.50549 O 1 1 0.00000
HETATM 156 H 10.53807 5.25505 7.88760 H 1 1 0.00000
HETATM 157 H 2.42390 1.13686 12.49844 H 1 1 0.00000
HETATM 158 O 2.62728 1.35071 13.49995 O 1 1 0.00000
HETATM 159 H 3.65727 1.39497 13.62891 H 1 1 0.00000
HETATM 160 H 5.58543 11.06656 3.37438 H 1 1 0.00000
HETATM 161 O 6.52786 11.07601 3.74582 O 1 1 0.00000
HETATM 162 H 6.96072 10.16387 3.52888 H 1 1 0.00000
HETATM 163 H 5.75892 0.92744 0.02950 H 1 1 0.00000
HETATM 164 O 5.41032 1.74970 13.97681 O 1 1 0.00000
HETATM 165 H 5.57938 2.53643 0.15187 H 1 1 0.00000
HETATM 166 H 0.83973 1.24334 10.94338 H 1 1 0.00000
HETATM 167 O 1.81422 0.94864 10.86160 O 1 1 0.00000
HETATM 168 H 1.79631 14.38910 10.69378 H 1 1 0.00000
HETATM 169 H 4.03756 10.28085 7.65991 H 1 1 0.00000
HETATM 170 O 3.61193 10.48950 8.55659 O 1 1 0.00000
HETATM 171 H 4.29281 10.21883 9.27183 H 1 1 0.00000
HETATM 172 H 3.43672 7.87126 4.59465 H 1 1 0.00000
HETATM 173 O 3.80096 7.50021 3.69692 O 1 1 0.00000
HETATM 174 H 4.80483 7.33897 3.82232 H 1 1 0.00000
HETATM 175 H 12.02930 0.72051 1.33337 H 1 1 0.00000
HETATM 176 O 12.60821 0.55206 0.48954 O 1 1 0.00000
HETATM 177 H 12.86509 1.46628 0.06692 H 1 1 0.00000
HETATM 178 H 1.34769 9.16811 11.91401 H 1 1 0.00000
HETATM 179 O 0.56747 9.65758 11.47911 O 1 1 0.00000
HETATM 180 H 0.81936 9.87754 10.50416 H 1 1 0.00000
HETATM 181 H 6.03239 4.82296 6.91503 H 1 1 0.00000
HETATM 182 O 5.74143 5.72775 7.29721 O 1 1 0.00000
HETATM 183 H 6.56677 6.32681 7.38693 H 1 1 0.00000
HETATM 184 H 4.73160 4.15122 2.36384 H 1 1 0.00000
HETATM 185 O 5.36549 3.82499 1.64463 O 1 1 0.00000
HETATM 186 H 5.17861 4.39064 0.82089 H 1 1 0.00000
HETATM 187 H 3.05821 7.48069 6.77948 H 1 1 0.00000
HETATM 188 O 3.03363 8.33728 6.21851 O 1 1 0.00000
HETATM 189 H 2.03858 8.65233 6.21954 H 1 1 0.00000
HETATM 190 H 7.24232 4.17528 9.74710 H 1 1 0.00000
HETATM 191 O 7.93383 3.48013 9.47235 O 1 1 0.00000
HETATM 192 H 7.41742 2.68958 9.03311 H 1 1 0.00000
HETATM 193 H 7.48963 12.63741 4.25126 H 1 1 0.00000
HETATM 194 O 7.97386 13.46400 4.60074 O 1 1 0.00000
HETATM 195 H 7.78036 14.20300 3.94151 H 1 1 0.00000
HETATM 196 H 10.09388 5.39527 5.47866 H 1 1 0.00000
HETATM 197 O 10.23218 5.48150 4.48622 O 1 1 0.00000
HETATM 198 H 9.40927 5.09201 4.05966 H 1 1 0.00000
HETATM 199 H 11.52459 0.29082 8.85727 H 1 1 0.00000
HETATM 200 O 10.79256 0.93792 8.69578 O 1 1 0.00000
HETATM 201 H 10.21192 0.52052 7.98526 H 1 1 0.00000
HETATM 202 H 5.02736 6.19983 14.25401 H 1 1 0.00000
HETATM 203 O 4.61928 5.39559 13.82455 O 1 1 0.00000
HETATM 204 H 3.92541 5.73916 13.21647 H 1 1 0.00000
HETATM 205 H 0.66905 2.37969 3.19318 H 1 1 0.00000
HETATM 206 O 0.68130 1.44315 3.64583 O 1 1 0.00000
HETATM 207 H 0.85761 0.77186 2.87502 H 1 1 0.00000
HETATM 208 H 2.14331 2.88155 13.71270 H 1 1 0.00000
HETATM 209 O 1.55668 3.74857 13.81249 O 1 1 0.00000
HETATM 210 H 1.80389 4.39447 13.05488 H 1 1 0.00000
HETATM 211 H 3.80947 11.86524 2.35434 H 1 1 0.00000
HETATM 212 O 3.72881 11.02019 2.89805 O 1 1 0.00000
HETATM 213 H 2.73463 10.85134 2.98810 H 1 1 0.00000
HETATM 214 H 6.72425 7.74089 0.38322 H 1 1 0.00000
HETATM 215 O 5.91930 7.54689 0.93249 O 1 1 0.00000
HETATM 216 H 6.23405 7.66104 1.87266 H 1 1 0.00000
HETATM 217 H 4.67747 9.17283 6.19407 H 1 1 0.00000
HETATM 218 O 5.39248 9.86086 6.38993 O 1 1 0.00000
HETATM 219 H 5.81115 10.10066 5.51420 H 1 1 0.00000
HETATM 220 H 3.58159 0.18094 5.79959 H 1 1 0.00000
HETATM 221 O 3.63587 14.06250 6.66500 O 1 1 0.00000
HETATM 222 H 4.55679 13.64021 6.70135 H 1 1 0.00000
HETATM 223 H 11.73577 10.36876 10.56570 H 1 1 0.00000
HETATM 224 O 11.39605 11.30282 10.54358 O 1 1 0.00000
HETATM 225 H 11.54975 11.66785 11.47432 H 1 1 0.00000
HETATM 226 H 13.72841 7.83234 3.16944 H 1 1 0.00000
HETATM 227 O 13.82911 8.72514 3.61566 O 1 1 0.00000
HETATM 228 H 12.88214 9.04934 3.87110 H 1 1 0.00000
HETATM 229 H 8.46345 8.53548 3.75163 H 1 1 0.00000
HETATM 230 O 7.57755 8.54833 3.23416 O 1 1 0.00000
HETATM 231 H 6.96474 7.89503 3.71654 H 1 1 0.00000
HETATM 232 H 6.90928 12.84404 5.99623 H 1 1 0.00000
HETATM 233 O 6.24801 12.67890 6.73644 O 1 1 0.00000
HETATM 234 H 6.02437 11.69712 6.72862 H 1 1 0.00000
HETATM 235 H 11.98796 5.61338 3.80579 H 1 1 0.00000
HETATM 236 O 12.99256 5.54308 3.90996 O 1 1 0.00000
HETATM 237 H 13.17263 5.47439 4.91630 H 1 1 0.00000
HETATM 238 H 13.03193 9.09182 6.74126 H 1 1 0.00000
HETATM 239 O 12.26053 9.14095 7.37437 O 1 1 0.00000
HETATM 240 H 11.95723 10.09113 7.35317 H 1 1 0.00000
HETATM 241 H 13.90163 14.35090 4.53187 H 1 1 0.00000
HETATM 242 O 13.55738 13.41348 4.64314 O 1 1 0.00000
HETATM 243 H 13.44697 13.03567 3.70528 H 1 1 0.00000
HETATM 244 H 3.50501 2.25792 5.04576 H 1 1 0.00000
HETATM 245 O 3.39440 1.42921 4.50681 O 1 1 0.00000
HETATM 246 H 2.46668 1.46934 4.10714 H 1 1 0.00000
HETATM 247 H 8.18514 12.66063 9.29387 H 1 1 0.00000
HETATM 248 O 7.33201 13.25093 9.36894 O 1 1 0.00000
HETATM 249 H 6.85581 13.16395 8.46402 H 1 1 0.00000
HETATM 250 H 5.10608 4.38135 10.25702 H 1 1 0.00000
HETATM 251 O 5.64376 5.19259 9.97293 O 1 1 0.00000
HETATM 252 H 5.53995 5.29785 8.94546 H 1 1 0.00000
HETATM 253 H 6.73954 2.71646 6.09963 H 1 1 0.00000
HETATM 254 O 5.87849 2.98427 6.57622 O 1 1 0.00000
HETATM 255 H 5.86319 2.44790 7.43512 H 1 1 0.00000
HETATM 256 H 11.73884 10.41650 5.32398 H 1 1 0.00000
HETATM 257 O 11.48991 9.82602 4.52549 O 1 1 0.00000
HETATM 258 H 11.01906 10.42292 3.80910 H 1 1 0.00000
HETATM 259 H 9.98869 0.74828 12.70919 H 1 1 0.00000
HETATM 260 O 10.45096 1.32190 13.41525 O 1 1 0.00000
HETATM 261 H 11.23829 0.79573 13.76925 H 1 1 0.00000
HETATM 262 H 12.57274 5.12722 0.73865 H 1 1 0.00000
HETATM 263 O 11.97733 4.34276 0.52257 O 1 1 0.00000
HETATM 264 H 11.30969 4.65317 14.26280 H 1 1 0.00000
HETATM 265 H 7.91645 13.32420 1.41435 H 1 1 0.00000
HETATM 266 O 8.89756 13.11488 1.27891 O 1 1 0.00000
HETATM 267 H 9.40012 13.90279 1.63934 H 1 1 0.00000
HETATM 268 H 8.22909 7.97370 6.78129 H 1 1 0.00000
HETATM 269 O 8.03768 7.50121 7.65443 O 1 1 0.00000
HETATM 270 H 8.69777 6.71196 7.68665 H 1 1 0.00000
HETATM 271 H 9.83539 7.18529 4.88263 H 1 1 0.00000
HETATM 272 O 9.52308 8.09659 5.21710 O 1 1 0.00000
HETATM 273 H 10.30574 8.75913 5.08506 H 1 1 0.00000
HETATM 274 H 13.49921 8.96203 11.34116 H 1 1 0.00000
HETATM 275 O 12.63568 8.40513 11.53312 O 1 1 0.00000
HETATM 276 H 12.92814 7.62639 12.15442 H 1 1 0.00000
HETATM 277 H 3.82276 1.98527 10.69374 H 1 1 0.00000
HETATM 278 O 4.62133 2.57412 10.64115 O 1 1 0.00000
HETATM 279 H 5.00790 2.52878 11.54974 H 1 1 0.00000
HETATM 280 H 8.24503 7.73191 14.26742 H 1 1 0.00000
HETATM 281 O 8.48165 8.53718 13.73491 O 1 1 0.00000
HETATM 282 H 9.09857 8.20948 13.00581 H 1 1 0.00000
HETATM 283 H 6.22243 1.92792 3.01889 H 1 1 0.00000
HETATM 284 O 6.85380 1.17056 2.90634 O 1 1 0.00000
HETATM 285 H 7.64778 1.53548 2.36934 H 1 1 0.00000
HETATM 286 H 11.03544 1.05483 3.44376 H 1 1 0.00000
HETATM 287 O 11.19683 0.23796 2.88529 O 1 1 0.00000
HETATM 288 H 11.87807 14.14934 3.38075 H 1 1 0.00000
HETATM 289 H 12.41022 12.31821 9.55828 H 1 1 0.00000
HETATM 290 O 13.03689 12.77834 8.89232 O 1 1 0.00000
HETATM 291 H 13.96832 12.65154 9.23065 H 1 1 0.00000
HETATM 292 H 2.58384 6.43112 11.64218 H 1 1 0.00000
HETATM 293 O 1.86887 5.75557 11.87050 O 1 1 0.00000
HETATM 294 H 1.67388 5.25208 11.01503 H 1 1 0.00000
HETATM 295 H 9.65594 12.26476 7.83473 H 1 1 0.00000
HETATM 296 O 9.35766 11.64534 8.59312 O 1 1 0.00000
HETATM 297 H 10.13727 11.56682 9.24787 H 1 1 0.00000
HETATM 298 H 6.84946 5.86221 4.23984 H 1 1 0.00000
HETATM 299 O 6.18241 6.56040 4.62743 O 1 1 0.00000
HETATM 300 H 5.83272 6.21373 5.51267 H 1 1 0.00000
FORMAT CONECT (a6,12i6)
CONECT 1 2
CONECT 2 1 3
CONECT 3 2
CONECT 4 5 143
CONECT 5 4 6
CONECT 6 5
CONECT 7 8
CONECT 8 7 9
CONECT 9 8
CONECT 10 11
CONECT 11 10 12
CONECT 12 11
CONECT 13 14
CONECT 14 13 15
CONECT 15 14
CONECT 16 17
CONECT 17 16 18
CONECT 18 17
CONECT 19 20
CONECT 20 19 21
CONECT 21 20
CONECT 22 23
CONECT 23 22 24
CONECT 24 23
CONECT 25 26
CONECT 26 25 27
CONECT 27 26
CONECT 28 29
CONECT 29 28 30
CONECT 30 29
CONECT 31 32
CONECT 32 31 33
CONECT 33 32
CONECT 34 35
CONECT 35 34 36 148
CONECT 36 35
CONECT 37 38 191
CONECT 38 37 39 111
CONECT 39 38
CONECT 40 41
CONECT 41 40 42
CONECT 42 41
CONECT 43 44
CONECT 44 43 45 189
CONECT 45 44
CONECT 46 47 209
CONECT 47 46 48 177
CONECT 48 47 263
CONECT 49 50 266
CONECT 50 49 51 258
CONECT 51 50
CONECT 52 53
CONECT 53 52 54
CONECT 54 53
CONECT 55 56
CONECT 56 55 57
CONECT 57 56
CONECT 58 59
CONECT 59 58 60
CONECT 60 59
CONECT 61 62
CONECT 62 61 63
CONECT 63 62
CONECT 64 65
CONECT 65 64 66 192
CONECT 66 65 278
CONECT 67 68
CONECT 68 67 69
CONECT 69 68
CONECT 70 71
CONECT 71 70 72
CONECT 72 71
CONECT 73 74
CONECT 74 73 75
CONECT 75 74
CONECT 76 77
CONECT 77 76 78 276
CONECT 78 77
CONECT 79 80
CONECT 80 79 81
CONECT 81 80
CONECT 82 83
CONECT 83 82 84
CONECT 84 83
CONECT 85 86
CONECT 86 85 87
CONECT 87 86 215
CONECT 88 89
CONECT 89 88 90
CONECT 90 89
CONECT 91 92
CONECT 92 91 93
CONECT 93 92
CONECT 94 95
CONECT 95 94 96
CONECT 96 95
CONECT 97 98 290
CONECT 98 97 99
CONECT 99 98
CONECT 100 101
CONECT 101 100 102
CONECT 102 101
CONECT 103 104
CONECT 104 103 105
CONECT 105 104
CONECT 106 107
CONECT 107 106 108 150
CONECT 108 107
CONECT 109 110
CONECT 110 109 111
CONECT 111 38 110
CONECT 112 113
CONECT 113 112 114
CONECT 114 113
CONECT 115 116
CONECT 116 115 117
CONECT 117 116
CONECT 118 119
CONECT 119 118 120
CONECT 120 119 128
CONECT 121 122
CONECT 122 121 123 180
CONECT 123 122 170
CONECT 124 125
CONECT 125 124 126
CONECT 126 125
CONECT 127 128
CONECT 128 120 127 129
CONECT 129 128
CONECT 130 131
CONECT 131 130 132
CONECT 132 131 284
CONECT 133 134
CONECT 134 133 135
CONECT 135 134
CONECT 136 137
CONECT 137 136 138
CONECT 138 137
CONECT 139 140
CONECT 140 139 141
CONECT 141 140
CONECT 142 143 173
CONECT 143 4 142 144
CONECT 144 143
CONECT 145 146
CONECT 146 145 147
CONECT 147 146
CONECT 148 35 149
CONECT 149 148 150
CONECT 150 107 149
CONECT 151 152
CONECT 152 151 153
CONECT 153 152
CONECT 154 155
CONECT 155 154 156
CONECT 156 155
CONECT 157 158
CONECT 158 157 159 208
CONECT 159 158
CONECT 160 161
CONECT 161 160 162
CONECT 162 161
CONECT 163 164
CONECT 164 163 165
CONECT 165 164
CONECT 166 167
CONECT 167 166 168
CONECT 168 167
CONECT 169 170
CONECT 170 123 169 171
CONECT 171 170
CONECT 172 173
CONECT 173 142 172 174
CONECT 174 173
CONECT 175 176
CONECT 176 175 177
CONECT 177 47 176
CONECT 178 179
CONECT 179 178 180 274
CONECT 180 122 179
CONECT 181 182
CONECT 182 181 183 252
CONECT 183 182
CONECT 184 185
CONECT 185 184 186
CONECT 186 185
CONECT 187 188
CONECT 188 187 189
CONECT 189 44 188
CONECT 190 191
CONECT 191 37 190 192
CONECT 192 65 191
CONECT 193 194
CONECT 194 193 195
CONECT 195 194
CONECT 196 197
CONECT 197 196 198
CONECT 198 197
CONECT 199 200
CONECT 200 199 201
CONECT 201 200
CONECT 202 203
CONECT 203 202 204
CONECT 204 203
CONECT 205 206
CONECT 206 205 207
CONECT 207 206
CONECT 208 158 209
CONECT 209 46 208 210
CONECT 210 209
CONECT 211 212
CONECT 212 211 213
CONECT 213 212
CONECT 214 215
CONECT 215 87 214 216
CONECT 216 215
CONECT 217 218
CONECT 218 217 219
CONECT 219 218
CONECT 220 221
CONECT 221 220 222
CONECT 222 221
CONECT 223 224
CONECT 224 223 225
CONECT 225 224
CONECT 226 227
CONECT 227 226 228
CONECT 228 227
CONECT 229 230
CONECT 230 229 231
CONECT 231 230
CONECT 232 233
CONECT 233 232 234
CONECT 234 233
CONECT 235 236
CONECT 236 235 237
CONECT 237 236
CONECT 238 239
CONECT 239 238 240
CONECT 240 239
CONECT 241 242
CONECT 242 241 243
CONECT 243 242
CONECT 244 245
CONECT 245 244 246
CONECT 246 245
CONECT 247 248 296
CONECT 248 247 249
CONECT 249 248
CONECT 250 251
CONECT 251 250 252
CONECT 252 182 251
CONECT 253 254
CONECT 254 253 255
CONECT 255 254
CONECT 256 257
CONECT 257 256 258 273
CONECT 258 50 257
CONECT 259 260
CONECT 260 259 261
CONECT 261 260
CONECT 262 263
CONECT 263 48 262 264
CONECT 264 263
CONECT 265 266
CONECT 266 49 265 267
CONECT 267 266
CONECT 268 269
CONECT 269 268 270
CONECT 270 269
CONECT 271 272
CONECT 272 271 273
CONECT 273 257 272
CONECT 274 179 275
CONECT 275 274 276
CONECT 276 77 275
CONECT 277 278
CONECT 278 66 277 279
CONECT 279 278
CONECT 280 281
CONECT 281 280 282
CONECT 282 281
CONECT 283 284
CONECT 284 132 283 285
CONECT 285 284
CONECT 286 287
CONECT 287 286 288
CONECT 288 287
CONECT 289 290
CONECT 290 97 289 291
CONECT 291 290
CONECT 292 293
CONECT 293 292 294
CONECT 294 293
CONECT 295 296
CONECT 296 247 295 297
CONECT 297 296
CONECT 298 299
CONECT 299 298 300
CONECT 300 299
UNIT ENERGY kcal
ENERGY -26333.776190
END
data/benchmarks/water/water_300.pdb 0 → 100644
+ 601
− 0
View file @ 03b675eb
CRYST1 14.4285 14.4285 14.4285 90.00 90.00 90.00 0
ATOM 1 H REX 1 11.8903910.9260913.94080 1.00 0.00 0 H
ATOM 2 O REX 1 11.4817410.1278214.41875 1.00 0.00 0 O
ATOM 3 H REX 1 10.83496 9.7334113.78769 1.00 0.00 0 H
ATOM 4 H REX 1 2.00369 4.19589 2.76519 1.00 0.00 0 H
ATOM 5 O REX 1 1.16011 3.84526 2.27866 1.00 0.00 0 O
ATOM 6 H REX 1 1.36455 3.81098 1.28883 1.00 0.00 0 H
ATOM 7 H REX 1 2.59208 5.44424 7.09101 1.00 0.00 0 H
ATOM 8 O REX 1 2.09827 6.13339 7.66317 1.00 0.00 0 O
ATOM 9 H REX 1 1.62871 5.62610 8.41737 1.00 0.00 0 H
ATOM 10 H REX 1 10.7766513.12885 6.46024 1.00 0.00 0 H
ATOM 11 O REX 1 9.9404913.65955 6.69782 1.00 0.00 0 O
ATOM 12 H REX 1 9.3091713.61265 5.90504 1.00 0.00 0 H
ATOM 13 H REX 1 2.7781213.66632 0.84928 1.00 0.00 0 H
ATOM 14 O REX 1 3.4466712.93128 0.76392 1.00 0.00 0 O
ATOM 15 H REX 1 2.9362512.14380 0.38234 1.00 0.00 0 H
ATOM 16 H REX 1 11.96547 7.16313 1.46613 1.00 0.00 0 H
ATOM 17 O REX 1 11.07002 7.58925 1.53798 1.00 0.00 0 O
ATOM 18 H REX 1 11.13244 8.44464 1.03346 1.00 0.00 0 H
ATOM 19 H REX 1 0.48826 6.53943 1.34756 1.00 0.00 0 H
ATOM 20 O REX 1 13.90379 6.37087 1.42594 1.00 0.00 0 O
ATOM 21 H REX 1 13.74365 5.86742 2.31008 1.00 0.00 0 H
ATOM 22 H REX 1 1.7378511.50613 9.64343 1.00 0.00 0 H
ATOM 23 O REX 1 1.6346712.4094810.06792 1.00 0.00 0 O
ATOM 24 H REX 1 2.5676712.8060110.10735 1.00 0.00 0 H
ATOM 25 H REX 1 8.26956 1.06471 5.41504 1.00 0.00 0 H
ATOM 26 O REX 1 8.41719 2.01731 5.62797 1.00 0.00 0 O
ATOM 27 H REX 1 9.36905 2.19380 5.39265 1.00 0.00 0 H
ATOM 28 H REX 1 1.7409010.0279613.76343 1.00 0.00 0 H
ATOM 29 O REX 1 1.6686410.8718014.31579 1.00 0.00 0 O
ATOM 30 H REX 1 1.2716710.63186 0.81033 1.00 0.00 0 H
ATOM 31 H REX 1 5.1647313.77242 9.92069 1.00 0.00 0 H
ATOM 32 O REX 1 4.3601313.4909310.41874 1.00 0.00 0 O
ATOM 33 H REX 1 4.6816012.7880411.04842 1.00 0.00 0 H
ATOM 34 H REX 1 6.5373611.6084512.46428 1.00 0.00 0 H
ATOM 35 O REX 1 5.5538711.4859812.25238 1.00 0.00 0 O
ATOM 36 H REX 1 5.1574711.0433513.06629 1.00 0.00 0 H
ATOM 37 H REX 1 8.14741 2.8679111.05447 1.00 0.00 0 H
ATOM 38 O REX 1 8.16028 2.7804012.09376 1.00 0.00 0 O
ATOM 39 H REX 1 8.83238 2.0720412.33207 1.00 0.00 0 H
ATOM 40 H REX 1 9.1324313.2840811.90437 1.00 0.00 0 H
ATOM 41 O REX 1 9.1749914.1534411.40697 1.00 0.00 0 O
ATOM 42 H REX 1 8.4794314.0844210.69137 1.00 0.00 0 H
ATOM 43 H REX 1 0.23824 9.02352 5.11355 1.00 0.00 0 H
ATOM 44 O REX 1 0.51369 9.32541 6.06124 1.00 0.00 0 O
ATOM 45 H REX 1 0.8409410.30394 5.97479 1.00 0.00 0 H
ATOM 46 H REX 1 0.09101 3.1307113.57319 1.00 0.00 0 H
ATOM 47 O REX 1 13.56428 2.6938713.61661 1.00 0.00 0 O
ATOM 48 H REX 1 12.92379 3.4010614.06682 1.00 0.00 0 H
ATOM 49 H REX 1 9.6384111.82533 2.11177 1.00 0.00 0 H
ATOM 50 O REX 1 10.2678811.06697 2.42009 1.00 0.00 0 O
ATOM 51 H REX 1 10.6989310.66171 1.58403 1.00 0.00 0 H
ATOM 52 H REX 1 10.74626 7.4468611.50115 1.00 0.00 0 H
ATOM 53 O REX 1 9.79623 7.1864411.66065 1.00 0.00 0 O
ATOM 54 H REX 1 9.30045 7.5628710.88320 1.00 0.00 0 H
ATOM 55 H REX 1 13.01689 2.78112 7.45509 1.00 0.00 0 H
ATOM 56 O REX 1 12.28307 3.26915 7.98177 1.00 0.00 0 O
ATOM 57 H REX 1 11.56497 2.56216 8.18970 1.00 0.00 0 H
ATOM 58 H REX 1 12.66697 4.88417 7.29077 1.00 0.00 0 H
ATOM 59 O REX 1 13.21411 5.52272 6.73282 1.00 0.00 0 O
ATOM 60 H REX 1 14.14902 5.44787 7.04520 1.00 0.00 0 H
ATOM 61 H REX 1 11.38359 3.39062 4.48995 1.00 0.00 0 H
ATOM 62 O REX 1 11.34236 2.45884 4.79607 1.00 0.00 0 O
ATOM 63 H REX 1 12.05673 2.39111 5.47306 1.00 0.00 0 H
ATOM 64 H REX 1 6.85249 0.56423 9.32327 1.00 0.00 0 H
ATOM 65 O REX 1 6.34917 1.38247 8.97670 1.00 0.00 0 O
ATOM 66 H REX 1 5.70280 1.71432 9.72323 1.00 0.00 0 H
ATOM 67 H REX 1 11.94067 7.6376910.15591 1.00 0.00 0 H
ATOM 68 O REX 1 11.51696 7.19535 9.32255 1.00 0.00 0 O
ATOM 69 H REX 1 11.77027 7.76911 8.52063 1.00 0.00 0 H
ATOM 70 H REX 1 12.24961 5.6139710.13643 1.00 0.00 0 H
ATOM 71 O REX 1 12.57578 4.6778710.34072 1.00 0.00 0 O
ATOM 72 H REX 1 12.27019 4.09070 9.57171 1.00 0.00 0 H
ATOM 73 H REX 1 8.6602110.7965313.31026 1.00 0.00 0 H
ATOM 74 O REX 1 8.4466511.7329513.07620 1.00 0.00 0 O
ATOM 75 H REX 1 8.5591812.2480113.92151 1.00 0.00 0 H
ATOM 76 H REX 1 13.81202 6.4224713.89470 1.00 0.00 0 H
ATOM 77 O REX 1 13.75234 6.3776412.88706 1.00 0.00 0 O
ATOM 78 H REX 1 0.20696 6.0096212.53920 1.00 0.00 0 H
ATOM 79 H REX 1 14.41565 1.91356 5.22336 1.00 0.00 0 H
ATOM 80 O REX 1 14.12787 1.99859 6.19450 1.00 0.00 0 O
ATOM 81 H REX 1 0.50741 1.75914 6.77205 1.00 0.00 0 H
ATOM 82 H REX 1 2.65222 7.58488 1.63764 1.00 0.00 0 H
ATOM 83 O REX 1 2.16243 7.05951 0.95996 1.00 0.00 0 O
ATOM 84 H REX 1 2.27479 7.53302 0.08402 1.00 0.00 0 H
ATOM 85 H REX 1 4.2255510.30181 1.00717 1.00 0.00 0 H
ATOM 86 O REX 1 4.63173 9.84242 0.20578 1.00 0.00 0 O
ATOM 87 H REX 1 5.09583 8.98645 0.55128 1.00 0.00 0 H
ATOM 88 H REX 1 8.06792 5.31674 2.33112 1.00 0.00 0 H
ATOM 89 O REX 1 7.67942 4.81987 3.14372 1.00 0.00 0 O
ATOM 90 H REX 1 6.88313 4.30135 2.78128 1.00 0.00 0 H
ATOM 91 H REX 1 4.76362 6.5518010.61359 1.00 0.00 0 H
ATOM 92 O REX 1 4.26951 7.3509711.05470 1.00 0.00 0 O
ATOM 93 H REX 1 4.80754 8.1998310.81557 1.00 0.00 0 H
ATOM 94 H REX 1 9.09728 5.2535914.38060 1.00 0.00 0 H
ATOM 95 O REX 1 8.77589 5.81488 0.74034 1.00 0.00 0 O
ATOM 96 H REX 1 9.58872 6.29919 1.09909 1.00 0.00 0 H
ATOM 97 H REX 1 12.6284012.11080 7.36656 1.00 0.00 0 H
ATOM 98 O REX 1 12.1739711.84284 6.46343 1.00 0.00 0 O
ATOM 99 H REX 1 12.6832212.33234 5.72117 1.00 0.00 0 H
ATOM 100 H REX 1 0.1973811.57590 2.47466 1.00 0.00 0 H
ATOM 101 O REX 1 0.8813710.81831 2.52408 1.00 0.00 0 O
ATOM 102 H REX 1 0.4062610.00473 2.92615 1.00 0.00 0 H
ATOM 103 H REX 1 13.40477 2.0791711.85112 1.00 0.00 0 H
ATOM 104 O REX 1 13.55904 1.9606410.85681 1.00 0.00 0 O
ATOM 105 H REX 1 13.14848 2.7609310.41951 1.00 0.00 0 H
ATOM 106 H REX 1 8.27115 8.65789 9.07103 1.00 0.00 0 H
ATOM 107 O REX 1 8.31413 9.27161 9.89500 1.00 0.00 0 O
ATOM 108 H REX 1 8.7481410.13297 9.59304 1.00 0.00 0 H
ATOM 109 H REX 1 9.85409 5.5227212.16165 1.00 0.00 0 H
ATOM 110 O REX 1 9.85917 4.6941312.75730 1.00 0.00 0 O
ATOM 111 H REX 1 9.08190 4.0656412.45541 1.00 0.00 0 H
ATOM 112 H REX 1 14.39397 0.55202 0.82526 1.00 0.00 0 H
ATOM 113 O REX 1 0.91952 0.43505 1.14447 1.00 0.00 0 O
ATOM 114 H REX 1 1.52392 0.87187 0.45884 1.00 0.00 0 H
ATOM 115 H REX 1 2.0563212.60340 5.79305 1.00 0.00 0 H
ATOM 116 O REX 1 1.4175311.95049 5.40231 1.00 0.00 0 O
ATOM 117 H REX 1 0.5867312.46645 5.14123 1.00 0.00 0 H
ATOM 118 H REX 1 12.1483513.3425213.62805 1.00 0.00 0 H
ATOM 119 O REX 1 12.2890812.5284413.06205 1.00 0.00 0 O
ATOM 120 H REX 1 13.3003612.5370112.78694 1.00 0.00 0 H
ATOM 121 H REX 1 0.81366 9.32043 8.01780 1.00 0.00 0 H
ATOM 122 O REX 1 1.13979 9.71399 8.88977 1.00 0.00 0 O
ATOM 123 H REX 1 2.18904 9.72618 8.84144 1.00 0.00 0 H
ATOM 124 H REX 1 1.81360 1.40383 8.92085 1.00 0.00 0 H
ATOM 125 O REX 1 1.94895 1.58486 7.94172 1.00 0.00 0 O
ATOM 126 H REX 1 2.56857 0.85742 7.59855 1.00 0.00 0 H
ATOM 127 H REX 1 0.7691712.4537911.57984 1.00 0.00 0 H
ATOM 128 O REX 1 0.4922412.7079012.54216 1.00 0.00 0 O
ATOM 129 H REX 1 0.8961012.0067213.17809 1.00 0.00 0 H
ATOM 130 H REX 1 5.2315813.39868 0.95434 1.00 0.00 0 H
ATOM 131 O REX 1 6.1519613.82988 1.02055 1.00 0.00 0 O
ATOM 132 H REX 1 6.16237 0.02548 1.85055 1.00 0.00 0 H
ATOM 133 H REX 1 9.91205 2.09353 1.97805 1.00 0.00 0 H
ATOM 134 O REX 1 9.14874 1.79349 1.43329 1.00 0.00 0 O
ATOM 135 H REX 1 9.50205 1.65131 0.48434 1.00 0.00 0 H
ATOM 136 H REX 1 3.27030 8.0786812.33666 1.00 0.00 0 H
ATOM 137 O REX 1 2.73916 8.6634812.99656 1.00 0.00 0 O
ATOM 138 H REX 1 3.43555 9.2102813.55851 1.00 0.00 0 H
ATOM 139 H REX 1 4.24205 3.90024 6.47552 1.00 0.00 0 H
ATOM 140 O REX 1 3.25526 4.03544 6.25931 1.00 0.00 0 O
ATOM 141 H REX 1 2.76772 3.31085 6.75414 1.00 0.00 0 H
ATOM 142 H REX 1 3.43196 5.86576 3.55292 1.00 0.00 0 H
ATOM 143 O REX 1 3.36741 4.81754 3.58883 1.00 0.00 0 O
ATOM 144 H REX 1 3.25822 4.54718 4.56837 1.00 0.00 0 H
ATOM 145 H REX 1 12.4716911.81170 1.67083 1.00 0.00 0 H
ATOM 146 O REX 1 13.1472612.47789 1.95018 1.00 0.00 0 O
ATOM 147 H REX 1 12.8678713.33368 1.52019 1.00 0.00 0 H
ATOM 148 H REX 1 5.6028910.3316511.00952 1.00 0.00 0 H
ATOM 149 O REX 1 5.66604 9.6267610.24192 1.00 0.00 0 O
ATOM 150 H REX 1 6.68344 9.52392 9.99908 1.00 0.00 0 H
ATOM 151 H REX 1 1.07569 3.50115 9.04134 1.00 0.00 0 H
ATOM 152 O REX 1 1.00933 4.39227 9.47022 1.00 0.00 0 O
ATOM 153 H REX 1 0.06626 4.45870 9.82333 1.00 0.00 0 H
ATOM 154 H REX 1 9.17464 4.50946 8.06792 1.00 0.00 0 H
ATOM 155 O REX 1 9.63665 5.18629 7.50549 1.00 0.00 0 O
ATOM 156 H REX 1 10.53807 5.25505 7.88760 1.00 0.00 0 H
ATOM 157 H REX 1 2.42390 1.1368612.49844 1.00 0.00 0 H
ATOM 158 O REX 1 2.62728 1.3507113.49995 1.00 0.00 0 O
ATOM 159 H REX 1 3.65727 1.3949713.62891 1.00 0.00 0 H
ATOM 160 H REX 1 5.5854311.06656 3.37438 1.00 0.00 0 H
ATOM 161 O REX 1 6.5278611.07601 3.74582 1.00 0.00 0 O
ATOM 162 H REX 1 6.9607210.16387 3.52888 1.00 0.00 0 H
ATOM 163 H REX 1 5.75892 0.92744 0.02950 1.00 0.00 0 H
ATOM 164 O REX 1 5.41032 1.7497013.97681 1.00 0.00 0 O
ATOM 165 H REX 1 5.57938 2.53643 0.15187 1.00 0.00 0 H
ATOM 166 H REX 1 0.83973 1.2433410.94338 1.00 0.00 0 H
ATOM 167 O REX 1 1.81422 0.9486410.86160 1.00 0.00 0 O
ATOM 168 H REX 1 1.7963114.3891010.69378 1.00 0.00 0 H
ATOM 169 H REX 1 4.0375610.28085 7.65991 1.00 0.00 0 H
ATOM 170 O REX 1 3.6119310.48950 8.55659 1.00 0.00 0 O
ATOM 171 H REX 1 4.2928110.21883 9.27183 1.00 0.00 0 H
ATOM 172 H REX 1 3.43672 7.87126 4.59465 1.00 0.00 0 H
ATOM 173 O REX 1 3.80096 7.50021 3.69692 1.00 0.00 0 O
ATOM 174 H REX 1 4.80483 7.33897 3.82232 1.00 0.00 0 H
ATOM 175 H REX 1 12.02930 0.72051 1.33337 1.00 0.00 0 H
ATOM 176 O REX 1 12.60821 0.55206 0.48954 1.00 0.00 0 O
ATOM 177 H REX 1 12.86509 1.46628 0.06692 1.00 0.00 0 H
ATOM 178 H REX 1 1.34769 9.1681111.91401 1.00 0.00 0 H
ATOM 179 O REX 1 0.56747 9.6575811.47911 1.00 0.00 0 O
ATOM 180 H REX 1 0.81936 9.8775410.50416 1.00 0.00 0 H
ATOM 181 H REX 1 6.03239 4.82296 6.91503 1.00 0.00 0 H
ATOM 182 O REX 1 5.74143 5.72775 7.29721 1.00 0.00 0 O
ATOM 183 H REX 1 6.56677 6.32681 7.38693 1.00 0.00 0 H
ATOM 184 H REX 1 4.73160 4.15122 2.36384 1.00 0.00 0 H
ATOM 185 O REX 1 5.36549 3.82499 1.64463 1.00 0.00 0 O
ATOM 186 H REX 1 5.17861 4.39064 0.82089 1.00 0.00 0 H
ATOM 187 H REX 1 3.05821 7.48069 6.77948 1.00 0.00 0 H
ATOM 188 O REX 1 3.03363 8.33728 6.21851 1.00 0.00 0 O
ATOM 189 H REX 1 2.03858 8.65233 6.21954 1.00 0.00 0 H
ATOM 190 H REX 1 7.24232 4.17528 9.74710 1.00 0.00 0 H
ATOM 191 O REX 1 7.93383 3.48013 9.47235 1.00 0.00 0 O
ATOM 192 H REX 1 7.41742 2.68958 9.03311 1.00 0.00 0 H
ATOM 193 H REX 1 7.4896312.63741 4.25126 1.00 0.00 0 H
ATOM 194 O REX 1 7.9738613.46400 4.60074 1.00 0.00 0 O
ATOM 195 H REX 1 7.7803614.20300 3.94151 1.00 0.00 0 H
ATOM 196 H REX 1 10.09388 5.39527 5.47866 1.00 0.00 0 H
ATOM 197 O REX 1 10.23218 5.48150 4.48622 1.00 0.00 0 O
ATOM 198 H REX 1 9.40927 5.09201 4.05966 1.00 0.00 0 H
ATOM 199 H REX 1 11.52459 0.29082 8.85727 1.00 0.00 0 H
ATOM 200 O REX 1 10.79256 0.93792 8.69578 1.00 0.00 0 O
ATOM 201 H REX 1 10.21192 0.52052 7.98526 1.00 0.00 0 H
ATOM 202 H REX 1 5.02736 6.1998314.25401 1.00 0.00 0 H
ATOM 203 O REX 1 4.61928 5.3955913.82455 1.00 0.00 0 O
ATOM 204 H REX 1 3.92541 5.7391613.21647 1.00 0.00 0 H
ATOM 205 H REX 1 0.66905 2.37969 3.19318 1.00 0.00 0 H
ATOM 206 O REX 1 0.68130 1.44315 3.64583 1.00 0.00 0 O
ATOM 207 H REX 1 0.85761 0.77186 2.87502 1.00 0.00 0 H
ATOM 208 H REX 1 2.14331 2.8815513.71270 1.00 0.00 0 H
ATOM 209 O REX 1 1.55668 3.7485713.81249 1.00 0.00 0 O
ATOM 210 H REX 1 1.80389 4.3944713.05488 1.00 0.00 0 H
ATOM 211 H REX 1 3.8094711.86524 2.35434 1.00 0.00 0 H
ATOM 212 O REX 1 3.7288111.02019 2.89805 1.00 0.00 0 O
ATOM 213 H REX 1 2.7346310.85134 2.98810 1.00 0.00 0 H
ATOM 214 H REX 1 6.72425 7.74089 0.38322 1.00 0.00 0 H
ATOM 215 O REX 1 5.91930 7.54689 0.93249 1.00 0.00 0 O
ATOM 216 H REX 1 6.23405 7.66104 1.87266 1.00 0.00 0 H
ATOM 217 H REX 1 4.67747 9.17283 6.19407 1.00 0.00 0 H
ATOM 218 O REX 1 5.39248 9.86086 6.38993 1.00 0.00 0 O
ATOM 219 H REX 1 5.8111510.10066 5.51420 1.00 0.00 0 H
ATOM 220 H REX 1 3.58159 0.18094 5.79959 1.00 0.00 0 H
ATOM 221 O REX 1 3.6358714.06250 6.66500 1.00 0.00 0 O
ATOM 222 H REX 1 4.5567913.64021 6.70135 1.00 0.00 0 H
ATOM 223 H REX 1 11.7357710.3687610.56570 1.00 0.00 0 H
ATOM 224 O REX 1 11.3960511.3028210.54358 1.00 0.00 0 O
ATOM 225 H REX 1 11.5497511.6678511.47432 1.00 0.00 0 H
ATOM 226 H REX 1 13.72841 7.83234 3.16944 1.00 0.00 0 H
ATOM 227 O REX 1 13.82911 8.72514 3.61566 1.00 0.00 0 O
ATOM 228 H REX 1 12.88214 9.04934 3.87110 1.00 0.00 0 H
ATOM 229 H REX 1 8.46345 8.53548 3.75163 1.00 0.00 0 H
ATOM 230 O REX 1 7.57755 8.54833 3.23416 1.00 0.00 0 O
ATOM 231 H REX 1 6.96474 7.89503 3.71654 1.00 0.00 0 H
ATOM 232 H REX 1 6.9092812.84404 5.99623 1.00 0.00 0 H
ATOM 233 O REX 1 6.2480112.67890 6.73644 1.00 0.00 0 O
ATOM 234 H REX 1 6.0243711.69712 6.72862 1.00 0.00 0 H
ATOM 235 H REX 1 11.98796 5.61338 3.80579 1.00 0.00 0 H
ATOM 236 O REX 1 12.99256 5.54308 3.90996 1.00 0.00 0 O
ATOM 237 H REX 1 13.17263 5.47439 4.91630 1.00 0.00 0 H
ATOM 238 H REX 1 13.03193 9.09182 6.74126 1.00 0.00 0 H
ATOM 239 O REX 1 12.26053 9.14095 7.37437 1.00 0.00 0 O
ATOM 240 H REX 1 11.9572310.09113 7.35317 1.00 0.00 0 H
ATOM 241 H REX 1 13.9016314.35090 4.53187 1.00 0.00 0 H
ATOM 242 O REX 1 13.5573813.41348 4.64314 1.00 0.00 0 O
ATOM 243 H REX 1 13.4469713.03567 3.70528 1.00 0.00 0 H
ATOM 244 H REX 1 3.50501 2.25792 5.04576 1.00 0.00 0 H
ATOM 245 O REX 1 3.39440 1.42921 4.50681 1.00 0.00 0 O
ATOM 246 H REX 1 2.46668 1.46934 4.10714 1.00 0.00 0 H
ATOM 247 H REX 1 8.1851412.66063 9.29387 1.00 0.00 0 H
ATOM 248 O REX 1 7.3320113.25093 9.36894 1.00 0.00 0 O
ATOM 249 H REX 1 6.8558113.16395 8.46402 1.00 0.00 0 H
ATOM 250 H REX 1 5.10608 4.3813510.25702 1.00 0.00 0 H
ATOM 251 O REX 1 5.64376 5.19259 9.97293 1.00 0.00 0 O
ATOM 252 H REX 1 5.53995 5.29785 8.94546 1.00 0.00 0 H
ATOM 253 H REX 1 6.73954 2.71646 6.09963 1.00 0.00 0 H
ATOM 254 O REX 1 5.87849 2.98427 6.57622 1.00 0.00 0 O
ATOM 255 H REX 1 5.86319 2.44790 7.43512 1.00 0.00 0 H
ATOM 256 H REX 1 11.7388410.41650 5.32398 1.00 0.00 0 H
ATOM 257 O REX 1 11.48991 9.82602 4.52549 1.00 0.00 0 O
ATOM 258 H REX 1 11.0190610.42292 3.80910 1.00 0.00 0 H
ATOM 259 H REX 1 9.98869 0.7482812.70919 1.00 0.00 0 H
ATOM 260 O REX 1 10.45096 1.3219013.41525 1.00 0.00 0 O
ATOM 261 H REX 1 11.23829 0.7957313.76925 1.00 0.00 0 H
ATOM 262 H REX 1 12.57274 5.12722 0.73865 1.00 0.00 0 H
ATOM 263 O REX 1 11.97733 4.34276 0.52257 1.00 0.00 0 O
ATOM 264 H REX 1 11.30969 4.6531714.26280 1.00 0.00 0 H
ATOM 265 H REX 1 7.9164513.32420 1.41435 1.00 0.00 0 H
ATOM 266 O REX 1 8.8975613.11488 1.27891 1.00 0.00 0 O
ATOM 267 H REX 1 9.4001213.90279 1.63934 1.00 0.00 0 H
ATOM 268 H REX 1 8.22909 7.97370 6.78129 1.00 0.00 0 H
ATOM 269 O REX 1 8.03768 7.50121 7.65443 1.00 0.00 0 O
ATOM 270 H REX 1 8.69777 6.71196 7.68665 1.00 0.00 0 H
ATOM 271 H REX 1 9.83539 7.18529 4.88263 1.00 0.00 0 H
ATOM 272 O REX 1 9.52308 8.09659 5.21710 1.00 0.00 0 O
ATOM 273 H REX 1 10.30574 8.75913 5.08506 1.00 0.00 0 H
ATOM 274 H REX 1 13.49921 8.9620311.34116 1.00 0.00 0 H
ATOM 275 O REX 1 12.63568 8.4051311.53312 1.00 0.00 0 O
ATOM 276 H REX 1 12.92814 7.6263912.15442 1.00 0.00 0 H
ATOM 277 H REX 1 3.82276 1.9852710.69374 1.00 0.00 0 H
ATOM 278 O REX 1 4.62133 2.5741210.64115 1.00 0.00 0 O
ATOM 279 H REX 1 5.00790 2.5287811.54974 1.00 0.00 0 H
ATOM 280 H REX 1 8.24503 7.7319114.26742 1.00 0.00 0 H
ATOM 281 O REX 1 8.48165 8.5371813.73491 1.00 0.00 0 O
ATOM 282 H REX 1 9.09857 8.2094813.00581 1.00 0.00 0 H
ATOM 283 H REX 1 6.22243 1.92792 3.01889 1.00 0.00 0 H
ATOM 284 O REX 1 6.85380 1.17056 2.90634 1.00 0.00 0 O
ATOM 285 H REX 1 7.64778 1.53548 2.36934 1.00 0.00 0 H
ATOM 286 H REX 1 11.03544 1.05483 3.44376 1.00 0.00 0 H
ATOM 287 O REX 1 11.19683 0.23796 2.88529 1.00 0.00 0 O
ATOM 288 H REX 1 11.8780714.14934 3.38075 1.00 0.00 0 H
ATOM 289 H REX 1 12.4102212.31821 9.55828 1.00 0.00 0 H
ATOM 290 O REX 1 13.0368912.77834 8.89232 1.00 0.00 0 O
ATOM 291 H REX 1 13.9683212.65154 9.23065 1.00 0.00 0 H
ATOM 292 H REX 1 2.58384 6.4311211.64218 1.00 0.00 0 H
ATOM 293 O REX 1 1.86887 5.7555711.87050 1.00 0.00 0 O
ATOM 294 H REX 1 1.67388 5.2520811.01503 1.00 0.00 0 H
ATOM 295 H REX 1 9.6559412.26476 7.83473 1.00 0.00 0 H
ATOM 296 O REX 1 9.3576611.64534 8.59312 1.00 0.00 0 O
ATOM 297 H REX 1 10.1372711.56682 9.24787 1.00 0.00 0 H
ATOM 298 H REX 1 6.84946 5.86221 4.23984 1.00 0.00 0 H
ATOM 299 O REX 1 6.18241 6.56040 4.62743 1.00 0.00 0 O
ATOM 300 H REX 1 5.83272 6.21373 5.51267 1.00 0.00 0 H
CONECT 1 2
CONECT 2 1 3
CONECT 3 2
CONECT 4 5 143
CONECT 5 4 6
CONECT 6 5
CONECT 7 8
CONECT 8 7 9
CONECT 9 8
CONECT 10 11
CONECT 11 10 12
CONECT 12 11
CONECT 13 14
CONECT 14 13 15
CONECT 15 14
CONECT 16 17
CONECT 17 16 18
CONECT 18 17
CONECT 19 20
CONECT 20 19 21
CONECT 21 20
CONECT 22 23
CONECT 23 22 24
CONECT 24 23
CONECT 25 26
CONECT 26 25 27
CONECT 27 26
CONECT 28 29
CONECT 29 28 30
CONECT 30 29
CONECT 31 32
CONECT 32 31 33
CONECT 33 32
CONECT 34 35
CONECT 35 34 36 148
CONECT 36 35
CONECT 37 38 191
CONECT 38 37 39 111
CONECT 39 38
CONECT 40 41
CONECT 41 40 42
CONECT 42 41
CONECT 43 44
CONECT 44 43 45 189
CONECT 45 44
CONECT 46 47 209
CONECT 47 46 48 177
CONECT 48 47 263
CONECT 49 50 266
CONECT 50 49 51 258
CONECT 51 50
CONECT 52 53
CONECT 53 52 54
CONECT 54 53
CONECT 55 56
CONECT 56 55 57
CONECT 57 56
CONECT 58 59
CONECT 59 58 60
CONECT 60 59
CONECT 61 62
CONECT 62 61 63
CONECT 63 62
CONECT 64 65
CONECT 65 64 66 192
CONECT 66 65 278
CONECT 67 68
CONECT 68 67 69
CONECT 69 68
CONECT 70 71
CONECT 71 70 72
CONECT 72 71
CONECT 73 74
CONECT 74 73 75
CONECT 75 74
CONECT 76 77
CONECT 77 76 78 276
CONECT 78 77
CONECT 79 80
CONECT 80 79 81
CONECT 81 80
CONECT 82 83
CONECT 83 82 84
CONECT 84 83
CONECT 85 86
CONECT 86 85 87
CONECT 87 86 215
CONECT 88 89
CONECT 89 88 90
CONECT 90 89
CONECT 91 92
CONECT 92 91 93
CONECT 93 92
CONECT 94 95
CONECT 95 94 96
CONECT 96 95
CONECT 97 98 290
CONECT 98 97 99
CONECT 99 98
CONECT 100 101
CONECT 101 100 102
CONECT 102 101
CONECT 103 104
CONECT 104 103 105
CONECT 105 104
CONECT 106 107
CONECT 107 106 108 150
CONECT 108 107
CONECT 109 110
CONECT 110 109 111
CONECT 111 38 110
CONECT 112 113
CONECT 113 112 114
CONECT 114 113
CONECT 115 116
CONECT 116 115 117
CONECT 117 116
CONECT 118 119
CONECT 119 118 120
CONECT 120 119 128
CONECT 121 122
CONECT 122 121 123 180
CONECT 123 122 170
CONECT 124 125
CONECT 125 124 126
CONECT 126 125
CONECT 127 128
CONECT 128 120 127 129
CONECT 129 128
CONECT 130 131
CONECT 131 130 132
CONECT 132 131 284
CONECT 133 134
CONECT 134 133 135
CONECT 135 134
CONECT 136 137
CONECT 137 136 138
CONECT 138 137
CONECT 139 140
CONECT 140 139 141
CONECT 141 140
CONECT 142 143 173
CONECT 143 4 142 144
CONECT 144 143
CONECT 145 146
CONECT 146 145 147
CONECT 147 146
CONECT 148 35 149
CONECT 149 148 150
CONECT 150 107 149
CONECT 151 152
CONECT 152 151 153
CONECT 153 152
CONECT 154 155
CONECT 155 154 156
CONECT 156 155
CONECT 157 158
CONECT 158 157 159 208
CONECT 159 158
CONECT 160 161
CONECT 161 160 162
CONECT 162 161
CONECT 163 164
CONECT 164 163 165
CONECT 165 164
CONECT 166 167
CONECT 167 166 168
CONECT 168 167
CONECT 169 170
CONECT 170 123 169 171
CONECT 171 170
CONECT 172 173
CONECT 173 142 172 174
CONECT 174 173
CONECT 175 176
CONECT 176 175 177
CONECT 177 47 176
CONECT 178 179
CONECT 179 178 180 274
CONECT 180 122 179
CONECT 181 182
CONECT 182 181 183 252
CONECT 183 182
CONECT 184 185
CONECT 185 184 186
CONECT 186 185
CONECT 187 188
CONECT 188 187 189
CONECT 189 44 188
CONECT 190 191
CONECT 191 37 190 192
CONECT 192 65 191
CONECT 193 194
CONECT 194 193 195
CONECT 195 194
CONECT 196 197
CONECT 197 196 198
CONECT 198 197
CONECT 199 200
CONECT 200 199 201
CONECT 201 200
CONECT 202 203
CONECT 203 202 204
CONECT 204 203
CONECT 205 206
CONECT 206 205 207
CONECT 207 206
CONECT 208 158 209
CONECT 209 46 208 210
CONECT 210 209
CONECT 211 212
CONECT 212 211 213
CONECT 213 212
CONECT 214 215
CONECT 215 87 214 216
CONECT 216 215
CONECT 217 218
CONECT 218 217 219
CONECT 219 218
CONECT 220 221
CONECT 221 220 222
CONECT 222 221
CONECT 223 224
CONECT 224 223 225
CONECT 225 224
CONECT 226 227
CONECT 227 226 228
CONECT 228 227
CONECT 229 230
CONECT 230 229 231
CONECT 231 230
CONECT 232 233
CONECT 233 232 234
CONECT 234 233
CONECT 235 236
CONECT 236 235 237
CONECT 237 236
CONECT 238 239
CONECT 239 238 240
CONECT 240 239
CONECT 241 242
CONECT 242 241 243
CONECT 243 242
CONECT 244 245
CONECT 245 244 246
CONECT 246 245
CONECT 247 248 296
CONECT 248 247 249
CONECT 249 248
CONECT 250 251
CONECT 251 250 252
CONECT 252 182 251
CONECT 253 254
CONECT 254 253 255
CONECT 255 254
CONECT 256 257
CONECT 257 256 258 273
CONECT 258 50 257
CONECT 259 260
CONECT 260 259 261
CONECT 261 260
CONECT 262 263
CONECT 263 48 262 264
CONECT 264 263
CONECT 265 266
CONECT 266 49 265 267
CONECT 267 266
CONECT 268 269
CONECT 269 268 270
CONECT 270 269
CONECT 271 272
CONECT 272 271 273
CONECT 273 257 272
CONECT 274 179 275
CONECT 275 274 276
CONECT 276 77 275
CONECT 277 278
CONECT 278 66 277 279
CONECT 279 278
CONECT 280 281
CONECT 281 280 282
CONECT 282 281
CONECT 283 284
CONECT 284 132 283 285
CONECT 285 284
CONECT 286 287
CONECT 287 286 288
CONECT 288 287
CONECT 289 290
CONECT 290 97 289 291
CONECT 291 290
CONECT 292 293
CONECT 293 292 294
CONECT 294 293
CONECT 295 296
CONECT 296 247 295 297
CONECT 297 296
CONECT 298 299
CONECT 299 298 300
CONECT 300 299
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment