#MD System 2.0 @Title magnesium sulfate hexahydrate (COD #2011043)_P1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 12 {} mg+ 2.0001000000000002 {0.999999889098 0.999999802252 0.999999853533} Mg1 1 -1 12 {} mg+ 2.0001000000000002 {0.999999887081 0.999999797945 0.499999852805} Mg2 2 -1 12 {} mg+ 2.0001000000000002 {0.5 0.5 1} Mg3 3 -1 12 {} mg+ 2.0001000000000002 {0.5 0.5 0.5} Mg4 4 -1 12 {} mg+ 2.0001000000000002 {1 0.93914251068 0.25} Mg5 5 -1 12 {} mg+ 2.0001000000000002 {1 0.0608574893196 0.75} Mg6 6 -1 12 {} mg+ 2.0001000000000002 {0.5 0.43914251068 0.25} Mg7 7 -1 12 {} mg+ 2.0001000000000002 {0.5 0.56085748932 0.75} Mg8 8 -1 16 {} s4o- 1.6388 {0.868315665812 0.44689709455 0.122525412056} S1 9 -1 16 {} s4o- 1.6388 {0.131684333585 0.446897093862 0.377474587931} S2 10 -1 16 {} s4o- 1.6388 {0.131684333585 0.553102906135 0.877474587931} S3 11 -1 16 {} s4o- 1.6388 {0.868315666418 0.553102906134 0.622525412069} S4 12 -1 16 {} s4o- 1.6388 {0.368315667408 0.946897093078 0.122525412565} S5 13 -1 16 {} s4o- 1.6388 {0.631684333581 0.946897093864 0.37747458793} S6 14 -1 16 {} s4o- 1.6388 {0.631684333582 0.0531029061371 0.87747458793} S7 15 -1 16 {} s4o- 1.6388 {0.368315666414 0.0531029061355 0.622525412069} S8 16 -1 8 {} o1S- -0.90969999999999995 {0.267325997792 0.103964299847 0.137250146722} O1 17 -1 8 {} o1S- -0.90969999999999995 {0.732674005147 0.103964301695 0.36274985517} O2 18 -1 8 {} o1S- -0.90969999999999995 {0.732674005144 0.896035698307 0.862749855168} O3 19 -1 8 {} o1S- -0.90969999999999995 {0.267325994851 0.896035698302 0.637250144829} O4 20 -1 8 {} o1S- -0.90969999999999995 {0.76732599437 0.603964301498 0.137250145243} O5 21 -1 8 {} o1S- -0.90969999999999995 {0.232674005148 0.603964301697 0.362749855171} O6 22 -1 8 {} o1S- -0.90969999999999995 {0.232674005148 0.396035698303 0.86274985517} O7 23 -1 8 {} o1S- -0.90969999999999995 {0.767325994853 0.396035698303 0.63725014483} O8 24 -1 8 {} o1S- -0.90969999999999995 {0.99787784952 0.440646154528 0.169517653735} O9 25 -1 8 {} o1S- -0.90969999999999995 {0.00212215055601 0.440646154078 0.330482346012} O10 26 -1 8 {} o1S- -0.90969999999999995 {0.00212215055597 0.559353845921 0.830482346012} O11 27 -1 8 {} o1S- -0.90969999999999995 {0.997877849443 0.559353845922 0.669517653989} O12 28 -1 8 {} o1S- -0.90969999999999995 {0.497877850968 0.940646151766 0.169517653904} O13 29 -1 8 {} o1S- -0.90969999999999995 {0.502122150555 0.94064615408 0.330482346012} O14 30 -1 8 {} o1S- -0.90969999999999995 {0.502122150555 0.0593538459226 0.830482346012} O15 31 -1 8 {} o1S- -0.90969999999999995 {0.497877849442 0.0593538459233 0.669517653988} O16 32 -1 8 {} o1S- -0.90969999999999995 {0.914166945737 0.492186950768 0.0640420746988} O17 33 -1 8 {} o1S- -0.90969999999999995 {0.0858330521971 0.492186948292 0.435957925173} O18 34 -1 8 {} o1S- -0.90969999999999995 {0.0858330521973 0.507813051695 0.935957925173} O19 35 -1 8 {} o1S- -0.90969999999999995 {0.914166947818 0.507813051685 0.564042074829} O20 36 -1 8 {} o1S- -0.90969999999999995 {0.414166947274 0.992186949538 0.0640420750605} O21 37 -1 8 {} o1S- -0.90969999999999995 {0.585833052189 0.992186948304 0.435957925172} O22 38 -1 8 {} o1S- -0.90969999999999995 {0.58583305219 0.00781305169602 0.935957925172} O23 39 -1 8 {} o1S- -0.90969999999999995 {0.41416694781 0.00781305169643 0.564042074828} O24 40 -1 8 {} o1S- -0.90969999999999995 {0.793857464622 0.25078293122 0.119281246705} O25 41 -1 8 {} o1S- -0.90969999999999995 {0.206142535232 0.250782930939 0.380718753183} O26 42 -1 8 {} o1S- -0.90969999999999995 {0.206142535231 0.74921706906 0.880718753184} O27 43 -1 8 {} o1S- -0.90969999999999995 {0.793857464771 0.74921706906 0.619281246815} O28 44 -1 8 {} o1S- -0.90969999999999995 {0.293857465059 0.75078293066 0.119281246992} O29 45 -1 8 {} o1S- -0.90969999999999995 {0.706142535223 0.750782930937 0.380718753183} O30 46 -1 8 {} o1S- -0.90969999999999995 {0.706142535227 0.249217069062 0.880718753184} O31 47 -1 8 {} o1S- -0.90969999999999995 {0.293857464762 0.249217069058 0.619281246814} O32 48 -1 8 {} o* -0.85599999999999998 {0.0877569459848 0.209585613985 0.044408896977} O33 49 -1 8 {} o* -0.85599999999999998 {0.912243122086 0.209585476529 0.45559120106} O34 50 -1 8 {} o* -0.85599999999999998 {0.912243120828 0.790414521414 0.955591200904} O35 51 -1 8 {} o* -0.85599999999999998 {0.0877568766964 0.790414526034 0.544408798981} O36 52 -1 8 {} o* -0.85599999999999998 {0.587756877304 0.70958547525 0.0444087989606} O37 53 -1 8 {} o* -0.85599999999999998 {0.412243122695 0.709585475248 0.45559120104} O38 54 -1 8 {} o* -0.85599999999999998 {0.412243122694 0.290414524752 0.95559120104} O39 55 -1 8 {} o* -0.85599999999999998 {0.587756877305 0.290414524753 0.54440879896} O40 56 -1 1 {} hw 0.42799999999999999 {0.160148649773 0.176525549502 0.0790797969577} H1 57 -1 1 {} hw 0.42799999999999999 {0.839851425144 0.176525426252 0.420920296981} H2 58 -1 1 {} hw 0.42799999999999999 {0.839851425055 0.823474573122 0.920920296679} H3 59 -1 1 {} hw 0.42799999999999999 {0.160148574921 0.823474574347 0.579079702852} H4 60 -1 1 {} hw 0.42799999999999999 {0.660148574891 0.676525425952 0.0790797029369} H5 61 -1 1 {} hw 0.42799999999999999 {0.339851425112 0.676525425952 0.420920297065} H6 62 -1 1 {} hw 0.42799999999999999 {0.33985142511 0.323474574047 0.920920297065} H7 63 -1 1 {} hw 0.42799999999999999 {0.660148574889 0.323474574047 0.579079702935} H8 64 -1 1 {} hw 0.42799999999999999 {0.0316719241053 0.325757434637 0.053733414324} H9 65 -1 1 {} hw 0.42799999999999999 {0.968328156836 0.325757293165 0.4462666903} H10 66 -1 1 {} hw 0.42799999999999999 {0.968328156656 0.674242706323 0.946266689987} H11 67 -1 1 {} hw 0.42799999999999999 {0.0316718431481 0.674242707469 0.553733309446} H12 68 -1 1 {} hw 0.42799999999999999 {0.53167184315 0.825757292856 0.0537333095735} H13 69 -1 1 {} hw 0.42799999999999999 {0.468328156844 0.825757292848 0.446266690427} H14 70 -1 1 {} hw 0.42799999999999999 {0.468328156843 0.174242707152 0.946266690427} H15 71 -1 1 {} hw 0.42799999999999999 {0.531671843156 0.174242707152 0.553733309573} H16 72 -1 8 {} o* -0.85599999999999998 {0.534548399843 0.334246080467 0.0661550565488} O41 73 -1 8 {} o* -0.85599999999999998 {0.465451600158 0.334246080464 0.433844943451} O42 74 -1 8 {} o* -0.85599999999999998 {0.465451600158 0.665753919536 0.933844943451} O43 75 -1 8 {} o* -0.85599999999999998 {0.534548399841 0.665753919536 0.566155056549} O44 76 -1 8 {} o* -0.85599999999999998 {0.0345483999502 0.834246081261 0.0661550560312} O45 77 -1 8 {} o* -0.85599999999999998 {0.96545160036 0.834246079339 0.433844942354} O46 78 -1 8 {} o* -0.85599999999999998 {0.965451600263 0.165753920317 0.933844942942} O47 79 -1 8 {} o* -0.85599999999999998 {0.0345484000431 0.16575391841 0.566155055452} O48 80 -1 1 {} hw 0.42799999999999999 {0.482445482044 0.207341533488 0.0655232614104} H17 81 -1 1 {} hw 0.42799999999999999 {0.517554517959 0.20734153348 0.434476738589} H18 82 -1 1 {} hw 0.42799999999999999 {0.517554517959 0.79265846652 0.934476738589} H19 83 -1 1 {} hw 0.42799999999999999 {0.482445482041 0.79265846652 0.565523261411} H20 84 -1 1 {} hw 0.42799999999999999 {0.982445481744 0.707341534407 0.0655232612521} H21 85 -1 1 {} hw 0.42799999999999999 {0.017554517363 0.707341531978 0.434476738299} H22 86 -1 1 {} hw 0.42799999999999999 {0.0175545176622 0.292658467417 0.934476738438} H23 87 -1 1 {} hw 0.42799999999999999 {0.982445481444 0.292658465017 0.565523261122} H24 88 -1 1 {} hw 0.42799999999999999 {0.630431998787 0.320221037344 0.0904644943715} H25 89 -1 1 {} hw 0.42799999999999999 {0.369568001211 0.320221037343 0.409535505628} H26 90 -1 1 {} hw 0.42799999999999999 {0.369568001211 0.679778962657 0.909535505628} H27 91 -1 1 {} hw 0.42799999999999999 {0.630431998789 0.679778962657 0.590464494372} H28 92 -1 1 {} hw 0.42799999999999999 {0.130431998605 0.820221038281 0.0904644942356} H29 93 -1 1 {} hw 0.42799999999999999 {0.869568000781 0.820221035675 0.409535505362} H30 94 -1 1 {} hw 0.42799999999999999 {0.86956800103 0.179778963584 0.909535505496} H31 95 -1 1 {} hw 0.42799999999999999 {0.130431998358 0.179778960989 0.590464494106} H32 96 -1 8 {} o* -0.85599999999999998 {0.821389758737 0.0453503326723 0.0209679363684} O49 97 -1 8 {} o* -0.85599999999999998 {0.178610241872 0.0453503327775 0.479032063768} O50 98 -1 8 {} o* -0.85599999999999998 {0.178610242253 0.954649667741 0.97903206366} O51 99 -1 8 {} o* -0.85599999999999998 {0.821389758342 0.954649667834 0.520967936481} O52 100 -1 8 {} o* -0.85599999999999998 {0.321389758235 0.545350332472 0.0209679363561} O53 101 -1 8 {} o* -0.85599999999999998 {0.678610241765 0.545350332471 0.479032063644} O54 102 -1 8 {} o* -0.85599999999999998 {0.678610241764 0.454649667526 0.979032063642} O55 103 -1 8 {} o* -0.85599999999999998 {0.321389758235 0.454649667528 0.520967936357} O56 104 -1 1 {} hw 0.42799999999999999 {0.805502410776 0.139683212991 0.05235249268} H33 105 -1 1 {} hw 0.42799999999999999 {0.194497589597 0.139683212999 0.447647507386} H34 106 -1 1 {} hw 0.42799999999999999 {0.194497589787 0.860316786954 0.947647507402} H35 107 -1 1 {} hw 0.42799999999999999 {0.805502410573 0.860316786953 0.552352492668} H36 108 -1 1 {} hw 0.42799999999999999 {0.305502410488 0.639683213025 0.0523524926403} H37 109 -1 1 {} hw 0.42799999999999999 {0.694497589511 0.639683213022 0.447647507359} H38 110 -1 1 {} hw 0.42799999999999999 {0.694497589511 0.360316786976 0.947647507359} H39 111 -1 1 {} hw 0.42799999999999999 {0.305502410488 0.360316786976 0.552352492641} H40 112 -1 1 {} hw 0.42799999999999999 {0.729422757251 0.0219858317442 0.994532375584} H41 113 -1 1 {} hw 0.42799999999999999 {0.270577243302 0.0219858319454 0.505467624454} H42 114 -1 1 {} hw 0.42799999999999999 {0.270577243527 0.978014167952 0.00546762445775} H43 115 -1 1 {} hw 0.42799999999999999 {0.729422757013 0.978014168139 0.494532375584} H44 116 -1 1 {} hw 0.42799999999999999 {0.229422756855 0.5219858319 0.994532375564} H45 117 -1 1 {} hw 0.42799999999999999 {0.770577243144 0.521985831902 0.505467624436} H46 118 -1 1 {} hw 0.42799999999999999 {0.770577243142 0.478014168094 0.00546762443336} H47 119 -1 1 {} hw 0.42799999999999999 {0.229422756856 0.478014168096 0.494532375565} H48 120 -1 8 {} o* -0.85599999999999998 {0.888152666159 0.140390506705 0.278395458095} O57 121 -1 8 {} o* -0.85599999999999998 {0.111847333835 0.14039050671 0.221604541908} O58 122 -1 8 {} o* -0.85599999999999998 {0.111847333841 0.859609493295 0.721604541905} O59 123 -1 8 {} o* -0.85599999999999998 {0.888152666159 0.859609493295 0.778395458095} O60 124 -1 8 {} o* -0.85599999999999998 {0.388152666159 0.640390506705 0.278395458095} O61 125 -1 8 {} o* -0.85599999999999998 {0.611847333844 0.640390506695 0.221604541907} O62 126 -1 8 {} o* -0.85599999999999998 {0.611847333841 0.359609493295 0.721604541905} O63 127 -1 8 {} o* -0.85599999999999998 {0.388152666159 0.359609493295 0.778395458095} O64 128 -1 1 {} hw 0.42799999999999999 {0.82632957958 0.0862026753713 0.305836802703} H49 129 -1 1 {} hw 0.42799999999999999 {0.173670420408 0.0862026753634 0.194163197302} H50 130 -1 1 {} hw 0.42799999999999999 {0.17367042042 0.913797324629 0.694163197297} H51 131 -1 1 {} hw 0.42799999999999999 {0.82632957958 0.913797324629 0.805836802703} H52 132 -1 1 {} hw 0.42799999999999999 {0.32632957958 0.586202675371 0.305836802703} H53 133 -1 1 {} hw 0.42799999999999999 {0.673670420417 0.586202675369 0.194163197298} H54 134 -1 1 {} hw 0.42799999999999999 {0.67367042042 0.413797324629 0.694163197297} H55 135 -1 1 {} hw 0.42799999999999999 {0.32632957958 0.413797324629 0.805836802703} H56 136 -1 1 {} hw 0.42799999999999999 {0.936430865437 0.261104300371 0.29569266712} H57 137 -1 1 {} hw 0.42799999999999999 {0.0635691345584 0.26110430038 0.204307332879} H58 138 -1 1 {} hw 0.42799999999999999 {0.0635691345631 0.738895699629 0.70430733288} H59 139 -1 1 {} hw 0.42799999999999999 {0.936430865437 0.738895699629 0.79569266712} H60 140 -1 1 {} hw 0.42799999999999999 {0.436430865437 0.761104300371 0.29569266712} H61 141 -1 1 {} hw 0.42799999999999999 {0.563569134572 0.761104300342 0.204307332887} H62 142 -1 1 {} hw 0.42799999999999999 {0.563569134563 0.238895699629 0.70430733288} H63 143 -1 1 {} hw 0.42799999999999999 {0.436430865437 0.238895699629 0.79569266712} H64 144 -1 8 {} o* -0.85599999999999998 {0.389310495085 0.251654800705 0.28028455662} O65 145 -1 8 {} o* -0.85599999999999998 {0.610689504912 0.251654800701 0.219715443379} O66 146 -1 8 {} o* -0.85599999999999998 {0.610689504915 0.748345199295 0.71971544338} O67 147 -1 8 {} o* -0.85599999999999998 {0.389310495085 0.748345199295 0.78028455662} O68 148 -1 8 {} o* -0.85599999999999998 {0.889310495085 0.751654800705 0.28028455662} O69 149 -1 8 {} o* -0.85599999999999998 {0.110689504915 0.751654800706 0.21971544338} O70 150 -1 8 {} o* -0.85599999999999998 {0.110689504915 0.248345199295 0.71971544338} O71 151 -1 8 {} o* -0.85599999999999998 {0.889310495085 0.248345199295 0.78028455662} O72 152 -1 1 {} hw 0.42799999999999999 {0.432453292257 0.132459421559 0.300726862357} H65 153 -1 1 {} hw 0.42799999999999999 {0.567546707737 0.132459421545 0.199273137641} H66 154 -1 1 {} hw 0.42799999999999999 {0.567546707743 0.867540578441 0.699273137643} H67 155 -1 1 {} hw 0.42799999999999999 {0.432453292257 0.867540578441 0.800726862357} H68 156 -1 1 {} hw 0.42799999999999999 {0.932453292257 0.632459421559 0.300726862357} H69 157 -1 1 {} hw 0.42799999999999999 {0.0675467077423 0.632459421561 0.199273137644} H70 158 -1 1 {} hw 0.42799999999999999 {0.0675467077426 0.367540578441 0.699273137643} H71 159 -1 1 {} hw 0.42799999999999999 {0.932453292257 0.367540578441 0.800726862357} H72 160 -1 1 {} hw 0.42799999999999999 {0.285649247017 0.228414262731 0.266745752295} H73 161 -1 1 {} hw 0.42799999999999999 {0.714350752982 0.228414262729 0.233254247705} H74 162 -1 1 {} hw 0.42799999999999999 {0.714350752983 0.771585737269 0.733254247706} H75 163 -1 1 {} hw 0.42799999999999999 {0.285649247017 0.771585737269 0.766745752294} H76 164 -1 1 {} hw 0.42799999999999999 {0.785649247017 0.728414262731 0.266745752294} H77 165 -1 1 {} hw 0.42799999999999999 {0.214350752983 0.72841426273 0.233254247706} H78 166 -1 1 {} hw 0.42799999999999999 {0.214350752983 0.271585737269 0.733254247706} H79 167 -1 1 {} hw 0.42799999999999999 {0.785649247017 0.271585737269 0.766745752294} H80 168 -1 8 {} o* -0.85599999999999998 {0.362628915453 0.442023322973 0.183296608343} O73 169 -1 8 {} o* -0.85599999999999998 {0.63737108455 0.442023322965 0.316703391659} O74 170 -1 8 {} o* -0.85599999999999998 {0.63737108455 0.557976677035 0.816703391659} O75 171 -1 8 {} o* -0.85599999999999998 {0.36262891545 0.557976677035 0.683296608341} O76 172 -1 8 {} o* -0.85599999999999998 {0.862628915449 0.942023322965 0.183296608341} O77 173 -1 8 {} o* -0.85599999999999998 {0.137371084551 0.942023322965 0.316703391659} O78 174 -1 8 {} o* -0.85599999999999998 {0.137371084551 0.0579766770358 0.816703391659} O79 175 -1 8 {} o* -0.85599999999999998 {0.86262891545 0.0579766770355 0.683296608341} O80 176 -1 1 {} hw 0.42799999999999999 {0.335527882463 0.319196249648 0.160998394065} H81 177 -1 1 {} hw 0.42799999999999999 {0.664472117546 0.319196249632 0.339001605937} H82 178 -1 1 {} hw 0.42799999999999999 {0.664472117546 0.680803750368 0.839001605937} H83 179 -1 1 {} hw 0.42799999999999999 {0.335527882454 0.680803750368 0.660998394063} H84 180 -1 1 {} hw 0.42799999999999999 {0.835527882454 0.819196249632 0.160998394063} H85 181 -1 1 {} hw 0.42799999999999999 {0.164472117547 0.819196249632 0.339001605936} H86 182 -1 1 {} hw 0.42799999999999999 {0.164472117547 0.180803750368 0.839001605937} H87 183 -1 1 {} hw 0.42799999999999999 {0.835527882454 0.180803750368 0.660998394063} H88 184 -1 1 {} hw 0.42799999999999999 {0.838471446265 0.0569312999746 0.157017555369} H89 185 -1 1 {} hw 0.42799999999999999 {0.161528553734 0.0569312999719 0.342982444629} H90 186 -1 1 {} hw 0.42799999999999999 {0.161528553734 0.943068700028 0.842982444629} H91 187 -1 1 {} hw 0.42799999999999999 {0.838471446267 0.943068700028 0.65701755537} H92 188 -1 1 {} hw 0.42799999999999999 {0.33847144627 0.556931299974 0.157017555372} H93 189 -1 1 {} hw 0.42799999999999999 {0.661528553733 0.556931299972 0.342982444629} H94 190 -1 1 {} hw 0.42799999999999999 {0.661528553733 0.443068700028 0.84298244463} H95 191 -1 1 {} hw 0.42799999999999999 {0.338471446267 0.443068700028 0.65701755537} H96 192 -1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {9.975 7.186 24.267 90 98.78 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.975 0 0} {0 7.186 0} {-3.70413599691 0 23.982632581}} {{0.100250626566 0 0} {0 0.13915947676 0} {0.0154837861658 0 0.0416968402707}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 92 76 0 0 130 122 0 0 19 15 0 2 84 76 0 0 161 145 0 0 132 124 0 0 60 52 0 0 163 147 0 0 137 121 0 0 38 14 0 2 134 126 0 0 165 149 0 0 153 145 0 0 139 123 0 0 86 78 0 0 155 147 0 0 62 54 0 0 157 149 0 0 67 51 0 0 59 51 0 0 80 72 0 0 58 50 0 0 167 151 0 0 141 125 0 0 185 173 0 0 34 10 0 2 143 127 0 0 44 12 0 2 36 12 0 2 28 12 0 2 68 52 0 0 82 74 0 0 159 151 0 0 16 12 0 2 152 144 0 0 57 49 0 0 154 146 0 0 17 13 0 2 24 8 0 2 41 9 0 2 156 148 0 0 190 170 0 0 189 169 0 0 112 96 0 0 104 96 0 0 32 8 0 2 177 169 0 0 29 13 0 2 88 72 0 0 93 77 0 0 180 172 0 0 166 150 0 0 85 77 0 0 110 102 0 0 182 174 0 0 61 53 0 0 106 98 0 0 39 15 0 2 117 101 0 0 119 103 0 0 87 79 0 0 179 171 0 0 63 55 0 0 109 101 0 0 30 14 0 2 81 73 0 0 176 168 0 0 113 97 0 0 187 175 0 0 64 48 0 0 56 48 0 0 115 99 0 0 35 11 0 2 140 124 0 0 40 8 0 2 181 173 0 0 45 13 0 2 37 13 0 2 111 103 0 0 69 53 0 0 83 75 0 0 142 126 0 0 183 175 0 0 116 100 0 0 118 102 0 0 33 9 0 2 25 9 0 2 20 8 0 2 105 97 0 0 129 121 0 0 89 73 0 0 94 78 0 0 70 54 0 0 160 144 0 0 131 123 0 0 162 146 0 0 136 120 0 0 133 125 0 0 164 148 0 0 138 122 0 0 26 10 0 2 31 15 0 2 135 127 0 0 90 74 0 0 184 172 0 0 22 10 0 2 65 49 0 0 46 14 0 2 21 9 0 2 158 150 0 0 114 98 0 0 95 79 0 0 42 10 0 2 188 168 0 0 66 50 0 0 71 55 0 0 191 171 0 0 107 99 0 0 27 11 0 2 91 75 0 0 18 14 0 2 23 11 0 2 178 170 0 0 108 100 0 0 186 174 0 0 47 15 0 2 43 11 0 2 128 120 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 92 76 {0 0 0} 0 1 122 130 {0 0 0} 0 2 19 15 {0 1 0} 0 3 84 76 {1 0 0} 0 4 161 145 {0 0 0} 0 5 124 132 {0 0 0} 0 6 60 52 {0 0 0} 0 7 163 147 {0 0 0} 0 8 121 137 {0 0 0} 0 9 14 38 {0 0 0} 0 10 126 134 {0 0 0} 0 11 165 149 {0 0 0} 0 12 153 145 {0 0 0} 0 13 123 139 {0 0 0} 0 14 78 86 {1 0 0} 0 15 155 147 {0 0 0} 0 16 54 62 {0 0 0} 0 17 157 149 {0 0 0} 0 18 67 51 {0 0 0} 0 19 59 51 {0 0 0} 0 20 80 72 {0 0 0} 0 21 50 58 {0 0 0} 0 22 167 151 {0 0 0} 0 23 125 141 {0 0 0} 0 24 185 173 {0 -1 0} 0 25 10 34 {0 0 0} 0 26 127 143 {0 0 0} 0 27 44 12 {0 0 0} 0 28 36 12 {0 0 0} 0 29 28 12 {0 0 0} 0 30 52 68 {0 0 0} 0 31 74 82 {0 0 0} 0 32 159 151 {0 0 0} 0 33 16 12 {0 -1 0} 0 34 144 152 {0 0 0} 0 35 49 57 {0 0 0} 0 36 146 154 {0 0 0} 0 37 13 17 {0 1 0} 0 38 8 24 {0 0 0} 0 39 41 9 {0 0 0} 0 40 148 156 {0 0 0} 0 41 170 190 {0 0 0} 0 42 169 189 {0 0 0} 0 43 112 96 {0 0 1} 0 44 104 96 {0 0 0} 0 45 32 8 {0 0 0} 0 46 177 169 {0 0 0} 0 47 13 29 {0 0 0} 0 48 72 88 {0 0 0} 0 49 93 77 {0 0 0} 0 50 180 172 {0 0 0} 0 51 150 166 {0 0 0} 0 52 85 77 {-1 0 0} 0 53 110 102 {0 0 0} 0 54 182 174 {0 0 0} 0 55 61 53 {0 0 0} 0 56 98 106 {0 0 0} 0 57 15 39 {0 0 0} 0 58 117 101 {0 0 0} 0 59 119 103 {0 0 0} 0 60 79 87 {-1 0 0} 0 61 179 171 {0 0 0} 0 62 55 63 {0 0 0} 0 63 109 101 {0 0 0} 0 64 30 14 {0 0 0} 0 65 81 73 {0 0 0} 0 66 168 176 {0 0 0} 0 67 97 113 {0 0 0} 0 68 187 175 {0 1 0} 0 69 64 48 {0 0 0} 0 70 56 48 {0 0 0} 0 71 99 115 {0 0 0} 0 72 11 35 {0 0 0} 0 73 140 124 {0 0 0} 0 74 8 40 {0 0 0} 0 75 173 181 {0 0 0} 0 76 45 13 {0 0 0} 0 77 37 13 {0 0 0} 0 78 103 111 {0 0 0} 0 79 53 69 {0 0 0} 0 80 75 83 {0 0 0} 0 81 142 126 {0 0 0} 0 82 175 183 {0 0 0} 0 83 100 116 {0 0 -1} 0 84 102 118 {0 0 1} 0 85 33 9 {0 0 0} 0 86 9 25 {0 0 0} 0 87 8 20 {0 0 0} 0 88 105 97 {0 0 0} 0 89 129 121 {0 0 0} 0 90 73 89 {0 0 0} 0 91 94 78 {0 0 0} 0 92 70 54 {0 0 0} 0 93 160 144 {0 0 0} 0 94 123 131 {0 0 0} 0 95 162 146 {0 0 0} 0 96 120 136 {0 0 0} 0 97 125 133 {0 0 0} 0 98 164 148 {0 0 0} 0 99 122 138 {0 0 0} 0 100 10 26 {0 0 0} 0 101 31 15 {0 0 0} 0 102 127 135 {0 0 0} 0 103 90 74 {0 0 0} 0 104 184 172 {0 -1 0} 0 105 22 10 {0 0 0} 0 106 65 49 {0 0 0} 0 107 46 14 {0 0 0} 0 108 21 9 {0 0 0} 0 109 158 150 {0 0 0} 0 110 114 98 {0 0 -1} 0 111 95 79 {0 0 0} 0 112 42 10 {0 0 0} 0 113 168 188 {0 0 0} 0 114 50 66 {0 0 0} 0 115 71 55 {0 0 0} 0 116 171 191 {0 0 0} 0 117 99 107 {0 0 0} 0 118 11 27 {0 0 0} 0 119 91 75 {0 0 0} 0 120 18 14 {0 1 0} 0 121 23 11 {0 0 0} 0 122 178 170 {0 0 0} 0 123 108 100 {0 0 0} 0 124 174 186 {0 -1 0} 0 125 47 15 {0 0 0} 0 126 43 11 {0 0 0} 0 127 128 120 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end