No title
1.0
14.19500606 0.00000000 0.00000000
0.00000000 14.19500606 0.00000000
0.00000000 0.00000000 14.19500606
C H O N F
110 60 25 10 30
Direct
0.13038800 0.36127000 0.87963300 # 1 Untitled_1::C1
0.07346900 0.48243700 0.17172500 # 2 Untitled_1::C2
0.43763100 0.40265700 0.17534400 # 3 Untitled_1::C3
0.11321400 0.12489500 0.08354500 # 4 Untitled_1::C4
0.70257800 0.62924100 0.64679000 # 5 Untitled_1::C5
0.22982600 0.57918200 0.29254300 # 6 Untitled_1::C6
0.40444000 0.43416500 0.76907600 # 7 Untitled_1::C7
0.36805900 0.65679900 0.26834200 # 8 Untitled_1::C8
0.04882130 0.88946000 0.33451800 # 9 Untitled_1::C9
0.95102100 0.89274900 0.39822700 # 10 Untitled_1::C10
0.95267700 0.91942700 0.50653000 # 11 Untitled_1::C11
0.13859600 0.82574600 0.34575300 # 12 Untitled_1::C12
0.17917000 0.81200500 0.44486600 # 13 Untitled_1::C13
0.03551520 0.88876500 0.51920700 # 14 Untitled_1::C14
0.65984400 0.01929480 0.59860300 # 15 Untitled_1::C15
0.72727000 0.97180600 0.65763800 # 16 Untitled_1::C16
0.73766300 0.00168000 0.76520000 # 17 Untitled_1::C17
0.64285200 0.10930200 0.71632000 # 18 Untitled_1::C18
0.68697100 0.09303560 0.79036500 # 19 Untitled_1::C19
0.51322900 0.48627700 0.38581200 # 20 Untitled_1::C20
0.57580500 0.76126100 0.45575700 # 21 Untitled_1::C21
0.79021800 0.90203800 0.60917800 # 22 Untitled_1::C22
0.32616700 0.49225600 0.58301700 # 23 Untitled_1::C1
0.34570900 0.82965800 0.39357400 # 24 Untitled_1::C2
0.97477500 0.51465300 0.63101300 # 25 Untitled_1::C3
0.82984400 0.54306600 0.56273700 # 26 Untitled_1::C4
0.44637500 0.98197900 0.44620500 # 27 Untitled_1::C5
0.59714700 0.04070550 0.05244130 # 28 Untitled_1::C6
0.40710700 0.80237400 0.75277300 # 29 Untitled_1::C7
0.10982200 0.34319400 0.16550400 # 30 Untitled_1::C8
0.29288800 0.66702100 0.44830400 # 31 Untitled_1::C9
0.45989800 0.75536500 0.21348400 # 32 Untitled_1::C10
0.26806400 0.50762800 0.99710382 # 33 Untitled_1::C11
0.14454700 0.64108300 0.01789890 # 34 Untitled_1::C12
0.10605600 0.59615200 0.08872920 # 35 Untitled_1::C13
0.87014800 0.97456100 0.55973100 # 36 Untitled_1::C14
0.77404500 0.73883300 0.94906300 # 37 Untitled_1::C15
0.81735600 0.64405800 0.93352300 # 38 Untitled_1::C16
0.37169400 0.37782900 0.07871670 # 39 Untitled_1::C17
0.23523000 0.85614800 0.91981600 # 40 Untitled_1::C18
0.61487800 0.09530140 0.22136600 # 41 Untitled_1::C19
0.69811800 0.75854700 0.01340170 # 42 Untitled_1::C20
0.90229400 0.03826960 0.63357700 # 43 Untitled_1::C21
0.85514300 0.56116100 0.91992300 # 44 Untitled_1::C22
0.40508000 0.57989100 0.58420000 # 45 Untitled_1::C1
0.38188400 0.63877800 0.66306800 # 46 Untitled_1::C2
0.21723000 0.58839800 0.96067300 # 47 Untitled_1::C3
0.74328300 0.59070500 0.56182600 # 48 Untitled_1::C4
0.39362100 0.63687800 0.48192700 # 49 Untitled_1::C5
0.19226500 0.14851700 0.58716800 # 50 Untitled_1::C6
0.11220700 0.85020600 0.49089000 # 51 Untitled_1::C7
0.86931000 0.88120000 0.35873500 # 52 Untitled_1::C8
0.80628300 0.50073900 0.18855300 # 53 Untitled_1::C9
0.71642700 0.55451100 0.19358600 # 54 Untitled_1::C10
0.67720100 0.58363600 0.27749300 # 55 Untitled_1::C11
0.85158700 0.47791400 0.27874600 # 56 Untitled_1::C12
0.79836200 0.51738000 0.33688900 # 57 Untitled_1::C13
0.72413300 0.56767600 0.36804800 # 58 Untitled_1::C14
0.53117600 0.34684700 0.15123600 # 59 Untitled_1::C15
0.18504300 0.18155200 0.11496400 # 60 Untitled_1::C16
0.98559500 0.00191000 0.02860840 # 61 Untitled_1::C17
0.90986800 0.11134600 0.68375000 # 62 Untitled_1::C18
0.82494100 0.81787200 0.97307900 # 63 Untitled_1::C19
0.88494600 0.88711500 0.99239500 # 64 Untitled_1::C20
0.14657300 0.26400800 0.14066900 # 65 Untitled_1::C21
0.05370340 0.94146400 0.26036200 # 66 Untitled_1::C22
0.36017300 0.69392100 0.73701000 # 67 Untitled_1::C1
0.38472700 0.05701020 0.73134500 # 68 Untitled_1::C2
0.47848200 0.58785100 0.11905000 # 69 Untitled_1::C3
0.45639800 0.49485200 0.15185300 # 70 Untitled_1::C4
0.43582500 0.66257900 0.19861900 # 71 Untitled_1::C5
0.57392100 0.80764900 0.13325400 # 72 Untitled_1::C6
0.03394550 0.41850100 0.41104900 # 73 Untitled_1::C7
0.30862900 0.65813500 0.81476400 # 74 Untitled_1::C8
0.61896300 0.11236700 0.32337800 # 75 Untitled_1::C9
0.63773100 0.68408000 0.46045800 # 76 Untitled_1::C10
0.69633100 0.61133800 0.46593500 # 77 Untitled_1::C11
0.26324300 0.62686100 0.88402500 # 78 Untitled_1::C12
0.97427300 0.07650480 0.75375000 # 79 Untitled_1::C13
0.50596600 0.83815800 0.20101200 # 80 Untitled_1::C14
0.31306600 0.05043560 0.11901300 # 81 Untitled_1::C15
0.28051300 0.77697100 0.46780000 # 82 Untitled_1::C16
0.30920900 0.44479500 0.02699160 # 83 Untitled_1::C17
0.35878400 0.97941800 0.72186800 # 84 Untitled_1::C18
0.08933110 0.96741900 0.82673200 # 85 Untitled_1::C19
0.32678600 0.88381000 0.71020400 # 86 Untitled_1::C20
0.59492600 0.30517700 0.13554300 # 87 Untitled_1::C21
0.01897760 0.98799200 0.74734400 # 88 Untitled_1::C22
0.05915000 0.40272600 0.21619000 # 89 Untitled_1::C1
0.28029700 0.14192500 0.16727900 # 90 Untitled_1::C2
0.57314500 0.78726800 0.54834100 # 91 Untitled_1::C3
0.60025900 0.03819180 0.41222300 # 92 Untitled_1::C4
0.05745280 0.57372100 0.16537900 # 93 Untitled_1::C5
0.40618500 0.35491700 0.74213000 # 94 Untitled_1::C6
0.63590500 0.78290100 0.07320110 # 95 Untitled_1::C7
0.57191300 0.81287600 0.64618800 # 96 Untitled_1::C8
0.65839100 0.77579100 0.70958000 # 97 Untitled_1::C9
0.65664000 0.19719800 0.31580000 # 98 Untitled_1::C10
0.34816200 0.30404100 0.03487090 # 99 Untitled_1::C11
0.05947150 0.48979900 0.61920200 # 100 Untitled_1::C12
0.39148600 0.90267500 0.42456500 # 101 Untitled_1::C13
0.60591700 0.06771720 0.13602800 # 102 Untitled_1::C14
0.20621900 0.08275260 0.54654600 # 103 Untitled_1::C15
0.48882500 0.80759900 0.69946300 # 104 Untitled_1::C16
0.88482200 0.54290000 0.64636100 # 105 Untitled_1::C17
0.14731600 0.47737500 0.60717400 # 106 Untitled_1::C18
0.60101800 0.11033600 0.62307900 # 107 Untitled_1::C19
0.05019700 0.06864250 0.05546190 # 108 Untitled_1::C20
0.23619400 0.47853300 0.59474100 # 109 Untitled_1::C21
0.29498900 0.63605100 0.33381100 # 110 Untitled_1::C22
0.92148700 0.28266400 0.73063500 # 111 Untitled_1::H1
0.87405900 0.31338100 0.54877800 # 112 Untitled_1::H3
0.35060600 0.80514800 0.32326300 # 113 Untitled_1::H5
0.94662000 0.74692600 0.12084400 # 114 Untitled_1::H7
0.80951100 0.98932300 0.26885900 # 115 Untitled_1::H8
0.91623300 0.24770300 0.29719000 # 116 Untitled_1::H10
0.06880140 0.24106700 0.32471500 # 117 Untitled_1::H11
0.57043700 0.55704400 0.78035100 # 118 Untitled_1::H12
0.62792700 0.42100900 0.79156700 # 119 Untitled_1::H14
0.68664900 0.13163300 0.85665200 # 120 Untitled_1::H15
0.50057600 0.90281500 0.23817600 # 121 H_head
0.70735100 0.82600000 0.28591400 # 122 H_tail
0.00752479 0.20048600 0.52585800 # 123 Untitled_1::H1
0.69841700 0.40365700 0.51768900 # 124 Untitled_1::H3
0.62007500 0.28825400 0.82976800 # 125 Untitled_1::H5
0.17837400 0.88536400 0.65912900 # 126 Untitled_1::H7
0.27915400 0.82946200 0.10810300 # 127 Untitled_1::H8
0.48073100 0.28621400 0.54633600 # 128 Untitled_1::H10
0.30078500 0.84731600 0.15357300 # 129 Untitled_1::H11
0.07107730 0.13826700 0.32970000 # 130 Untitled_1::H12
0.24082700 0.18273700 0.30610900 # 131 Untitled_1::H14
0.63641200 0.34727900 0.66349200 # 132 Untitled_1::H15
0.94477300 0.80671900 0.78149200 # 133 H_head
0.82863600 0.31166000 0.10116400 # 134 H_tail
0.91316300 0.70764300 0.51408100 # 135 Untitled_1::H1
0.35415800 0.02093330 0.92255800 # 136 Untitled_1::H3
0.93313600 0.71392000 0.84660700 # 137 Untitled_1::H5
0.92931900 0.54995000 0.92378900 # 138 Untitled_1::H7
0.68298400 0.57071000 0.12945800 # 139 Untitled_1::H8
0.93795800 0.42613400 0.29568500 # 140 Untitled_1::H10
0.05927750 0.68867200 0.60697800 # 141 Untitled_1::H11
0.48993500 0.16854200 0.94650000 # 142 Untitled_1::H12
0.87770800 0.19566500 0.39290400 # 143 Untitled_1::H14
0.85224600 0.15173800 0.29005100 # 144 Untitled_1::H15
0.17017100 0.55447100 0.32815600 # 145 H_head
0.14864700 0.71933300 0.65825200 # 146 H_tail
0.81189100 0.49881300 0.90441200 # 147 Untitled_1::H1
0.48363900 0.48356400 0.79915600 # 148 Untitled_1::H3
0.39316500 0.05054780 0.90144800 # 149 Untitled_1::H5
0.44609600 0.18690300 0.53124000 # 150 Untitled_1::H7
0.27547100 0.38146200 0.44897200 # 151 Untitled_1::H8
0.97346100 0.69998800 0.42922100 # 152 Untitled_1::H10
0.23517200 0.26253200 0.65897600 # 153 Untitled_1::H11
0.71030900 0.77374300 0.29628600 # 154 Untitled_1::H12
0.38625200 0.25756900 0.40698100 # 155 Untitled_1::H14
0.76282600 0.37457100 0.82697600 # 156 Untitled_1::H15
0.88242000 0.34607700 0.00684565 # 157 H_head
0.13209500 0.22291900 0.69257700 # 158 H_tail
0.11302200 0.94257000 0.21419300 # 159 Untitled_1::H1
0.77431600 0.26040800 0.54284500 # 160 Untitled_1::H3
0.98855600 0.16807500 0.48787900 # 161 Untitled_1::H5
0.96415900 0.59865000 0.27473400 # 162 Untitled_1::H7
0.88293100 0.35822000 0.81713400 # 163 Untitled_1::H8
0.09432140 0.00987466 0.88805000 # 164 Untitled_1::H10
0.24440200 0.36794300 0.40765700 # 165 Untitled_1::H11
0.46213500 0.22720000 0.32295900 # 166 Untitled_1::H12
0.11786200 0.81884900 0.83358300 # 167 Untitled_1::H14
0.77121900 0.97545500 0.23432400 # 168 Untitled_1::H15
0.42880500 0.42395400 0.32275000 # 169 H_head
0.00932752 0.71117800 0.75606100 # 170 H_tail
0.99442200 0.37798600 0.30721800 # 171 Untitled_1::O1
0.78818800 0.95625300 0.82703700 # 172 Untitled_1::O2
0.26512500 0.99510700 0.06332050 # 173 Untitled_1::O3
0.38750400 0.37941500 0.28087300 # 174 Untitled_1::O4
0.94394200 0.34103600 0.76573500 # 175 Untitled_1::O5
0.99705700 0.64311000 0.23580600 # 176 Untitled_1::O1
0.42375200 0.25063300 0.53387600 # 177 Untitled_1::O2
0.16451100 0.86909200 0.82313100 # 178 Untitled_1::O3
0.52036300 0.61081100 0.03979160 # 179 Untitled_1::O4
0.97716000 0.71215600 0.49507400 # 180 Untitled_1::O5
0.11356100 0.19025700 0.32567700 # 181 Untitled_1::O1
0.66650300 0.36790800 0.77063000 # 182 Untitled_1::O2
0.55340300 0.50689800 0.82201000 # 183 Untitled_1::O3
0.84667000 0.47970700 0.10213800 # 184 Untitled_1::O4
0.67143100 0.65873200 0.71182800 # 185 Untitled_1::O5
0.82135000 0.37573600 0.86927600 # 186 Untitled_1::O1
0.85601700 0.21008600 0.67279200 # 187 Untitled_1::O2
0.09653470 0.67630600 0.66287100 # 188 Untitled_1::O3
0.60248000 0.31886500 0.60813800 # 189 Untitled_1::O4
0.18735000 0.79940300 0.27216000 # 190 Untitled_1::O5
0.11436900 0.36682000 0.95578900 # 191 Untitled_1::O1
0.49280700 0.04455700 0.46176900 # 192 Untitled_1::O2
0.61080200 0.23916500 0.88230500 # 193 Untitled_1::O3
0.93494400 0.94531400 0.00921420 # 194 Untitled_1::O4
0.30296800 0.16555700 0.28346300 # 195 Untitled_1::O5
0.63235100 0.37881900 0.50596800 # 196 Untitled_1::N1
0.91095500 0.71842100 0.17729600 # 197 Untitled_1::N2
0.21646000 0.84980800 0.70643400 # 198 Untitled_1::N1
0.17624500 0.22746300 0.63537700 # 199 Untitled_1::N2
0.49621300 0.20694000 0.88780900 # 200 Untitled_1::N1
0.90647300 0.18201100 0.32756400 # 201 Untitled_1::N2
0.39576600 0.25358200 0.33311600 # 202 Untitled_1::N1
0.84418700 0.24859600 0.55391500 # 203 Untitled_1::N2
0.88145800 0.35344100 0.07861420 # 204 Untitled_1::N1
0.98314700 0.75339100 0.81232400 # 205 Untitled_1::N2
0.22337000 0.00232456 0.49681100 # 206 Untitled_1::F1
0.52978300 0.79956000 0.37769300 # 207 Untitled_1::F2
0.24119300 0.55122100 0.20099300 # 208 Untitled_1::F3
0.74278800 0.85391100 0.53935100 # 209 Untitled_1::F4
0.83248800 0.84097000 0.67103700 # 210 Untitled_1::F5
0.82220800 0.02704250 0.49254700 # 211 Untitled_1::F6
0.57664000 0.41997400 0.43601000 # 212 Untitled_1::F1
0.12035100 0.73180700 0.99796500 # 213 Untitled_1::F2
0.40177100 0.01238130 0.13341800 # 214 Untitled_1::F3
0.85907300 0.58800400 0.72820100 # 215 Untitled_1::F4
0.42298700 0.81917500 0.84778700 # 216 Untitled_1::F5
0.64694900 0.95588300 0.39308600 # 217 Untitled_1::F6
0.04518450 0.36442700 0.49073500 # 218 Untitled_1::F1
0.41520600 0.14800900 0.74322000 # 219 Untitled_1::F2
0.69624500 0.28179300 0.33839300 # 220 Untitled_1::F3
0.07930100 0.50280900 0.42372200 # 221 Untitled_1::F4
0.97999800 0.99944900 0.23735800 # 222 Untitled_1::F5
0.86676400 0.50860600 0.48081200 # 223 Untitled_1::F6
0.49550500 0.54333200 0.59071200 # 224 Untitled_1::F1
0.46284800 0.62330300 0.41385100 # 225 Untitled_1::F2
0.67286200 0.25222100 0.11668200 # 226 Untitled_1::F3
0.00065178 0.13529800 0.82678200 # 227 Untitled_1::F4
0.32503900 0.48702500 0.77164200 # 228 Untitled_1::F5
0.00552830 0.92708900 0.67490400 # 229 Untitled_1::F6
0.83317700 0.77005500 0.15946100 # 230 Untitled_1::F1
0.57404800 0.01492170 0.96269800 # 231 Untitled_1::F2
0.33268300 0.21702800 0.99767624 # 232 Untitled_1::F3
0.22505500 0.61693100 0.49475400 # 233 Untitled_1::F4
0.30618800 0.79846100 0.55917200 # 234 Untitled_1::F5
0.59412100 0.63316700 0.27566900 # 235 Untitled_1::F6