No title
1.0
14.15662369 0.00000000 0.00000000
0.00000000 14.15662369 0.00000000
0.00000000 0.00000000 14.15662369
C H O N F
110 60 25 10 30
Direct
0.54298100 0.85623100 0.67679900 # 1 Untitled_1::C1
0.70777300 0.91952900 0.19821000 # 2 Untitled_1::C2
0.42286300 0.64977500 0.21477800 # 3 Untitled_1::C3
0.29315200 0.32198100 0.12329800 # 4 Untitled_1::C4
0.28329200 0.39621100 0.30886300 # 5 Untitled_1::C5
0.74369100 0.21718800 0.15021900 # 6 Untitled_1::C6
0.85420000 0.49964000 0.48033800 # 7 Untitled_1::C7
0.89927500 0.37524600 0.99081800 # 8 Untitled_1::C8
0.45362200 0.19020700 0.42231900 # 9 Untitled_1::C9
0.95066700 0.09305850 0.05902070 # 10 Untitled_1::C10
0.31841600 0.38792400 0.21455800 # 11 Untitled_1::C11
0.60370500 0.82141000 0.74152000 # 12 Untitled_1::C12
0.11835800 0.38982200 0.52074200 # 13 Untitled_1::C13
0.99098200 0.96897200 0.43422400 # 14 Untitled_1::C14
0.74366100 0.67115700 0.48361800 # 15 Untitled_1::C15
0.70434600 0.58499400 0.44228200 # 16 Untitled_1::C16
0.60175700 0.59056900 0.41642900 # 17 Untitled_1::C17
0.69741700 0.76721900 0.49483600 # 18 Untitled_1::C18
0.60492900 0.76638400 0.44165200 # 19 Untitled_1::C19
0.56061000 0.68230200 0.41103600 # 20 Untitled_1::C20
0.93466800 0.21953700 0.59141500 # 21 Untitled_1::C21
0.76223000 0.49815700 0.42812600 # 22 Untitled_1::C22
0.39356700 0.44159000 0.22695100 # 23 Untitled_1::C1
0.84180200 0.60755700 0.19825300 # 24 Untitled_1::C2
0.16500000 0.90307900 0.08815040 # 25 Untitled_1::C3
0.91524300 0.73030500 0.64896600 # 26 Untitled_1::C4
0.05632940 0.69853700 0.76252900 # 27 Untitled_1::C5
0.15735400 0.90924800 0.27653800 # 28 Untitled_1::C6
0.85191800 0.00864698 0.54537100 # 29 Untitled_1::C7
0.02768980 0.96642800 0.36229000 # 30 Untitled_1::C8
0.98500300 0.72330800 0.70987600 # 31 Untitled_1::C9
0.78631500 0.22232500 0.25375500 # 32 Untitled_1::C10
0.86429500 0.22527200 0.41965400 # 33 Untitled_1::C11
0.81227600 0.20277800 0.76794300 # 34 Untitled_1::C12
0.83512600 0.12972100 0.81919400 # 35 Untitled_1::C13
0.81996100 0.22396700 0.32621800 # 36 Untitled_1::C14
0.33211200 0.17381700 0.57427600 # 37 Untitled_1::C15
0.29706900 0.25369100 0.65150200 # 38 Untitled_1::C16
0.42136400 0.38379200 0.66904800 # 39 Untitled_1::C17
0.38713400 0.24661100 0.49266300 # 40 Untitled_1::C18
0.45170500 0.31324500 0.54636400 # 41 Untitled_1::C19
0.49299500 0.37560900 0.60290600 # 42 Untitled_1::C20
0.27794800 0.27912500 0.06008710 # 43 Untitled_1::C21
0.21846900 0.24297500 0.72616200 # 44 Untitled_1::C22
0.77065500 0.04678400 0.55138300 # 45 Untitled_1::C1
0.34212900 0.69182100 0.20544400 # 46 Untitled_1::C2
0.54514300 0.03994170 0.75056400 # 47 Untitled_1::C3
0.05223960 0.39008300 0.57987400 # 48 Untitled_1::C4
0.36486900 0.78461900 0.22207600 # 49 Untitled_1::C5
0.48152700 0.48855300 0.21841000 # 50 Untitled_1::C6
0.86577300 0.97756000 0.14840200 # 51 Untitled_1::C7
0.92273800 0.00199125 0.06492710 # 52 Untitled_1::C8
0.97722800 0.39001600 0.64641600 # 53 Untitled_1::C9
0.96356100 0.47183100 0.69715100 # 54 Untitled_1::C10
0.88391900 0.46424800 0.77026100 # 55 Untitled_1::C11
0.89873700 0.30829700 0.65189700 # 56 Untitled_1::C12
0.89975300 0.27664700 0.76186500 # 57 Untitled_1::C13
0.86945900 0.36451900 0.82242400 # 58 Untitled_1::C14
0.97015700 0.39835400 0.05790320 # 59 Untitled_1::C15
0.99473600 0.33007800 0.14669800 # 60 Untitled_1::C16
0.02916280 0.36173300 0.23355600 # 61 Untitled_1::C17
0.00772111 0.49203300 0.05763530 # 62 Untitled_1::C18
0.04110190 0.49325100 0.14054500 # 63 Untitled_1::C19
0.06655350 0.46264000 0.23583000 # 64 Untitled_1::C20
0.83422800 0.54040100 0.79690400 # 65 Untitled_1::C21
0.97523900 0.23023100 0.14351000 # 66 Untitled_1::C22
0.68042300 0.29547400 0.17463400 # 67 Untitled_1::C1
0.49741400 0.59540800 0.22119300 # 68 Untitled_1::C2
0.62261200 0.36178200 0.19109600 # 69 Untitled_1::C3
0.65217700 0.99319400 0.88883800 # 70 Untitled_1::C4
0.53816500 0.95431800 0.70957400 # 71 Untitled_1::C5
0.07616010 0.96085100 0.27284300 # 72 Untitled_1::C6
0.15044400 0.36096000 0.90489500 # 73 Untitled_1::C7
0.97968000 0.98801600 0.61933800 # 74 Untitled_1::C8
0.28445500 0.82429100 0.20294000 # 75 Untitled_1::C9
0.46549200 0.08163720 0.67915200 # 76 Untitled_1::C10
0.56017200 0.42431800 0.20413900 # 77 Untitled_1::C11
0.89527000 0.22324600 0.49377800 # 78 Untitled_1::C12
0.94065100 0.97134100 0.53114100 # 79 Untitled_1::C13
0.41136700 0.11835100 0.63613400 # 80 Untitled_1::C14
0.30271400 0.72535000 0.49576700 # 81 Untitled_1::C15
0.27608000 0.63599600 0.48984600 # 82 Untitled_1::C16
0.16672400 0.63196600 0.50476500 # 83 Untitled_1::C17
0.28281900 0.90104900 0.51836600 # 84 Untitled_1::C18
0.18244300 0.89111300 0.52849400 # 85 Untitled_1::C19
0.13790700 0.80231300 0.52352600 # 86 Untitled_1::C20
0.21066900 0.15475500 0.22902500 # 87 Untitled_1::C21
0.35132900 0.55575400 0.47929400 # 88 Untitled_1::C22
0.35799000 0.32331900 0.66548500 # 89 Untitled_1::C1
0.68231300 0.09556950 0.55738100 # 90 Untitled_1::C2
0.48446800 0.15860900 0.16063300 # 91 Untitled_1::C3
0.17967600 0.39101100 0.45515600 # 92 Untitled_1::C4
0.23391200 0.39420600 0.38331600 # 93 Untitled_1::C5
0.97859400 0.18530500 0.05382990 # 94 Untitled_1::C6
0.13649600 0.91538800 0.01541410 # 95 Untitled_1::C7
0.07388220 0.77205600 0.81569700 # 96 Untitled_1::C8
0.01271680 0.00339564 0.70217100 # 97 Untitled_1::C9
0.20552300 0.88371200 0.18911800 # 98 Untitled_1::C10
0.09881370 0.92808100 0.91532900 # 99 Untitled_1::C11
0.04637430 0.01683560 0.78510200 # 100 Untitled_1::C12
0.08188670 0.02220550 0.87253700 # 101 Untitled_1::C13
0.08577900 0.84763600 0.86371900 # 102 Untitled_1::C14
0.40936600 0.85517800 0.88231400 # 103 Untitled_1::C15
0.31976000 0.82694300 0.82555900 # 104 Untitled_1::C16
0.33954400 0.75201300 0.74957400 # 105 Untitled_1::C17
0.46337400 0.76258600 0.92568900 # 106 Untitled_1::C18
0.45874400 0.67624100 0.85813200 # 107 Untitled_1::C19
0.40757100 0.68653500 0.76317700 # 108 Untitled_1::C20
0.30649200 0.81284100 0.50505400 # 109 Untitled_1::C21
0.28361400 0.91856200 0.77033300 # 110 Untitled_1::C22
0.49726000 0.26161000 0.94376100 # 111 Untitled_1::H1
0.64590500 0.35824500 0.61906900 # 112 Untitled_1::H3
0.19174900 0.68476700 0.20706300 # 113 Untitled_1::H5
0.82621800 0.63706700 0.26479800 # 114 Untitled_1::H7
0.93742800 0.70807200 0.14935900 # 115 Untitled_1::H8
0.59959100 0.59122800 0.64631300 # 116 Untitled_1::H10
0.62694800 0.93078900 0.29164900 # 117 Untitled_1::H11
0.56459000 0.52999100 0.39686900 # 118 Untitled_1::H12
0.59957600 0.22751300 0.50848100 # 119 Untitled_1::H14
0.57056700 0.83115600 0.43201800 # 120 Untitled_1::H15
0.49173300 0.68824800 0.38182500 # 121 H_head
0.26771500 0.97460300 0.81813600 # 122 H_tail
0.07132740 0.10422700 0.42201600 # 123 Untitled_1::H1
0.06459980 0.68764400 0.27303700 # 124 Untitled_1::H3
0.67567100 0.93115100 0.85608500 # 125 Untitled_1::H5
0.86839900 0.78864300 0.64953100 # 126 Untitled_1::H7
0.17963500 0.14618600 0.16095100 # 127 Untitled_1::H8
0.74712900 0.21180600 0.73076600 # 128 Untitled_1::H10
0.23438500 0.58798300 0.21489600 # 129 Untitled_1::H11
0.45862900 0.47302200 0.74064100 # 130 Untitled_1::H12
0.33423800 0.28281700 0.45388300 # 131 Untitled_1::H14
0.26838500 0.09875530 0.97502600 # 132 Untitled_1::H15
0.17419700 0.11100200 0.27804600 # 133 H_head
0.90316700 0.71880600 0.95249500 # 134 H_tail
0.78126300 0.57345200 0.17149400 # 135 Untitled_1::H1
0.90207400 0.67713300 0.59811000 # 136 Untitled_1::H3
0.63482800 0.45654500 0.98384300 # 137 Untitled_1::H5
0.70972300 0.23611300 0.48409000 # 138 Untitled_1::H7
0.00466208 0.53265200 0.68813400 # 139 Untitled_1::H8
0.83074900 0.33117800 0.63128800 # 140 Untitled_1::H10
0.96423300 0.24696700 0.78485700 # 141 Untitled_1::H11
0.03793520 0.31731200 0.29214800 # 142 Untitled_1::H12
0.82397900 0.37599800 0.25120700 # 143 Untitled_1::H14
0.03826250 0.78353300 0.23761500 # 144 Untitled_1::H15
0.53719700 0.44699300 0.85355100 # 145 H_head
0.83330200 0.62775900 0.96521800 # 146 H_tail
0.42309700 0.05694060 0.00603506 # 147 Untitled_1::H1
0.26393700 0.23903500 0.99939600 # 148 Untitled_1::H3
0.67827200 0.76994200 0.22212600 # 149 Untitled_1::H5
0.61496400 0.74390800 0.97795200 # 150 Untitled_1::H7
0.60865000 0.27275000 0.92892800 # 151 Untitled_1::H8
0.00435879 0.54641800 0.92114000 # 152 Untitled_1::H10
0.08917050 0.10790700 0.47241400 # 153 Untitled_1::H11
0.13170400 0.56633500 0.50956100 # 154 Untitled_1::H12
0.32609700 0.96196800 0.51989900 # 155 Untitled_1::H14
0.14193700 0.95294100 0.53658800 # 156 Untitled_1::H15
0.89764500 0.55911300 0.20566800 # 157 H_head
0.67351500 0.53279000 0.71320700 # 158 H_tail
0.54113500 0.73972400 0.06444940 # 159 Untitled_1::H1
0.52496600 0.93057000 0.02714170 # 160 Untitled_1::H3
0.67678500 0.00624472 0.95764600 # 161 Untitled_1::H5
0.45355000 0.11400600 0.42787200 # 162 Untitled_1::H7
0.78690800 0.78898100 0.19428400 # 163 Untitled_1::H8
0.67615700 0.92592500 0.13052400 # 164 Untitled_1::H10
0.09385990 0.08611290 0.90902100 # 165 Untitled_1::H11
0.29987300 0.75251900 0.68680700 # 166 Untitled_1::H12
0.33294800 0.67233800 0.95784800 # 167 Untitled_1::H14
0.51316000 0.62396000 0.86124000 # 168 Untitled_1::H15
0.42300100 0.63725500 0.70926300 # 169 H_head
0.33648200 0.94326300 0.72348500 # 170 H_tail
0.50746200 0.22758800 0.35830300 # 171 Untitled_1::O1
0.04249780 0.71948800 0.21754200 # 172 Untitled_1::O2
0.27444900 0.03622970 0.95815500 # 173 Untitled_1::O3
0.11046700 0.59612200 0.76440700 # 174 Untitled_1::O4
0.53562300 0.41392700 0.91678200 # 175 Untitled_1::O5
0.46582300 0.83612900 0.26054800 # 176 Untitled_1::O1
0.73533400 0.84113900 0.53940700 # 177 Untitled_1::O2
0.10200400 0.73248100 0.51969300 # 178 Untitled_1::O3
0.57364300 0.95580400 0.33309800 # 179 Untitled_1::O4
0.26659200 0.11933400 0.53561300 # 180 Untitled_1::O5
0.59590500 0.42732700 0.59493800 # 181 Untitled_1::O1
0.11074300 0.51050400 0.30434600 # 182 Untitled_1::O2
0.87541000 0.69336600 0.12284400 # 183 Untitled_1::O3
0.50881000 0.51759500 0.76977100 # 184 Untitled_1::O4
0.84369700 0.35711300 0.93832800 # 185 Untitled_1::O5
0.00349027 0.57810900 0.98116800 # 186 Untitled_1::O1
0.50573900 0.15446200 0.08539800 # 187 Untitled_1::O2
0.59481900 0.07628380 0.82627300 # 188 Untitled_1::O3
0.23641900 0.64342900 0.17301600 # 189 Untitled_1::O4
0.68455600 0.29092300 0.63447600 # 190 Untitled_1::O5
0.75173000 0.15876700 0.07821760 # 191 Untitled_1::O1
0.58036200 0.89554400 0.03318690 # 192 Untitled_1::O2
0.15715100 0.40618300 0.96836700 # 193 Untitled_1::O3
0.82113700 0.95841600 0.21379500 # 194 Untitled_1::O4
0.43380800 0.93145200 0.89293100 # 195 Untitled_1::O5
0.55350500 0.77339300 0.00185260 # 196 Untitled_1::N1
0.38385200 0.99830400 0.99256200 # 197 Untitled_1::N2
0.40345100 0.66383900 0.96537300 # 198 Untitled_1::N1
0.54569200 0.29149400 0.89972800 # 199 Untitled_1::N2
0.17905100 0.58653000 0.79737900 # 200 Untitled_1::N1
0.89276400 0.65903800 0.99158900 # 201 Untitled_1::N2
0.46417600 0.92104600 0.28607600 # 202 Untitled_1::N1
0.73221200 0.81489900 0.23286800 # 203 Untitled_1::N2
0.60824500 0.52855700 0.68214500 # 204 Untitled_1::N1
0.66489200 0.21173900 0.53534700 # 205 Untitled_1::N2
0.90118900 0.13860200 0.63477500 # 206 Untitled_1::F1
0.83532300 0.51932600 0.57540800 # 207 Untitled_1::F2
0.03228120 0.21756900 0.58724600 # 208 Untitled_1::F3
0.83623100 0.40061200 0.18713000 # 209 Untitled_1::F4
0.73167400 0.42292200 0.37802100 # 210 Untitled_1::F5
0.64896700 0.74335800 0.77579300 # 211 Untitled_1::F6
0.20349400 0.24845000 0.25704000 # 212 Untitled_1::F1
0.93964300 0.93778600 0.99394400 # 213 Untitled_1::F2
0.48447300 0.80736500 0.61314800 # 214 Untitled_1::F3
0.25897900 0.25822800 0.81381400 # 215 Untitled_1::F4
0.17910200 0.15366200 0.72273800 # 216 Untitled_1::F5
0.15035000 0.31193100 0.71210400 # 217 Untitled_1::F6
0.89965900 0.41254800 0.47089300 # 218 Untitled_1::F1
0.82906200 0.63377900 0.77451600 # 219 Untitled_1::F2
0.67408300 0.48291000 0.03823670 # 220 Untitled_1::F3
0.96957200 0.17789800 0.22393900 # 221 Untitled_1::F4
0.01279850 0.22812200 0.97306100 # 222 Untitled_1::F5
0.89548200 0.07873770 0.87447100 # 223 Untitled_1::F6
0.43924400 0.60827600 0.03401710 # 224 Untitled_1::F1
0.30545300 0.12990400 0.22554500 # 225 Untitled_1::F2
0.58799100 0.06792470 0.56102400 # 226 Untitled_1::F3
0.36254100 0.53443100 0.38467300 # 227 Untitled_1::F4
0.32227600 0.47656100 0.52800800 # 228 Untitled_1::F5
0.43560300 0.58895600 0.51476500 # 229 Untitled_1::F6
0.04027610 0.99580300 0.18994100 # 230 Untitled_1::F1
0.19078700 0.87656200 0.36043300 # 231 Untitled_1::F2
0.58604700 0.63162800 0.22924400 # 232 Untitled_1::F3
0.25053100 0.79560600 0.88635300 # 233 Untitled_1::F4
0.90983900 0.57281000 0.44392100 # 234 Untitled_1::F5
0.20474400 0.89333200 0.71800300 # 235 Untitled_1::F6