replace 1 oxygen to CH2 1.0 16.61000000 0.00000000 0.00000000 0.00000000 16.61000000 0.00000000 0.00000000 0.00000000 16.61000000 Si O C H 72 143 1 2 Direct 0.10632714 0.10620257 0.99851060 # 1 Si1 0.27068272 0.05931979 0.37855207 # 2 Si2 0.06182389 0.27050294 0.12445274 # 3 Si3 0.23018827 0.22413051 0.24845956 # 4 Si4 0.10572888 0.10889870 0.50082324 # 5 Si5 0.27374844 0.06314636 0.87330815 # 6 Si6 0.05576487 0.27526626 0.62539543 # 7 Si7 0.22343466 0.22709757 0.74931635 # 8 Si8 0.10778708 0.43925147 0.00178054 # 9 Si9 0.27304519 0.39329006 0.37349915 # 10 Si10 0.06160665 0.60776432 0.12663986 # 11 Si11 0.23073623 0.56106166 0.24926164 # 12 Si12 0.10769610 0.44043658 0.49998041 # 13 Si13 0.27127318 0.39390074 0.87448916 # 14 Si14 0.05636634 0.60501964 0.62481256 # 15 Si15 0.22442675 0.56107875 0.75050544 # 16 Si16 0.10690453 0.77380064 0.99897763 # 17 Si17 0.26807231 0.72426155 0.38124576 # 18 Si18 0.05748826 0.94082509 0.12225987 # 19 Si19 0.21322743 0.89036360 0.25954645 # 20 Si20 0.10396647 0.76978662 0.50381300 # 21 Si21 0.27489956 0.72720094 0.87569194 # 22 Si22 0.06702977 0.93948764 0.62823956 # 23 Si23 0.23156566 0.89485378 0.75176628 # 24 Si24 0.43783624 0.10877727 0.99745343 # 25 Si25 0.60904167 0.06189298 0.37197476 # 26 Si26 0.39520001 0.27519510 0.12514822 # 27 Si27 0.55997325 0.22782547 0.24985687 # 28 Si28 0.43962417 0.09788887 0.50313092 # 29 Si29 0.60698916 0.05824863 0.87492383 # 30 Si30 0.39101714 0.26937129 0.62231144 # 31 Si31 0.55855673 0.22463545 0.74846624 # 32 Si32 0.43903415 0.43992106 0.99870948 # 33 Si33 0.60787649 0.39350718 0.37403025 # 34 Si34 0.39535065 0.60546180 0.12408921 # 35 Si35 0.56086398 0.55905590 0.24855108 # 36 Si36 0.44016886 0.43851964 0.49856726 # 37 Si37 0.60511409 0.39317868 0.87456940 # 38 Si38 0.39096326 0.60712344 0.62454075 # 39 Si39 0.55958311 0.56160801 0.75013414 # 40 Si40 0.44212366 0.77276734 0.00105260 # 41 Si41 0.60342110 0.72611371 0.37400002 # 42 Si42 0.39495426 0.94265923 0.12522215 # 43 Si43 0.56658515 0.89486057 0.24614348 # 44 Si44 0.43726430 0.77563069 0.50054015 # 45 Si45 0.60891651 0.72808762 0.87423497 # 46 Si46 0.39754763 0.93839271 0.62945532 # 47 Si47 0.56235257 0.89228330 0.74995098 # 48 Si48 0.77329716 0.10688040 0.99879692 # 49 Si49 0.94121129 0.05906555 0.37497808 # 50 Si50 0.72707274 0.27229501 0.12463144 # 51 Si51 0.89475442 0.22735759 0.25019046 # 52 Si52 0.77392403 0.11034474 0.49820098 # 53 Si53 0.94070221 0.06096828 0.87360964 # 54 Si54 0.72752025 0.27365665 0.62647478 # 55 Si55 0.89221030 0.22981250 0.75279737 # 56 Si56 0.77272540 0.43953500 0.00074375 # 57 Si57 0.93961669 0.39445676 0.37583800 # 58 Si58 0.72679847 0.60713761 0.12458490 # 59 Si59 0.89437023 0.56165276 0.25068964 # 60 Si60 0.77308046 0.44040896 0.50088132 # 61 Si61 0.93815672 0.39312665 0.87769938 # 62 Si62 0.72635031 0.60736031 0.62493073 # 63 Si63 0.89283215 0.55698280 0.74933040 # 64 Si64 0.77622357 0.77192578 0.99914003 # 65 Si65 0.93934177 0.72952249 0.37394186 # 66 Si66 0.73092907 0.93821335 0.12199532 # 67 Si67 0.89308585 0.89483687 0.24791936 # 68 Si68 0.77169835 0.77441016 0.49821369 # 69 Si69 0.94141277 0.72438178 0.87404632 # 70 Si70 0.72595914 0.94144282 0.62248896 # 71 Si71 0.89466783 0.89396611 0.74877425 # 72 Si72 0.07402711 0.05602945 0.10603501 # 73 O1 0.25841336 0.11020754 0.26645278 # 74 O2 0.08994954 0.22152959 0.01518733 # 75 O3 0.25647406 0.27759105 0.35698257 # 76 O4 0.27929705 0.26189940 0.14215368 # 77 O5 0.11289048 0.22563908 0.22782567 # 78 O6 0.22193460 0.11527468 0.47603494 # 79 O7 0.05750710 0.06370461 0.39725748 # 80 O8 0.08402384 0.05581764 0.61070453 # 81 O9 0.23623211 0.11126828 0.76699285 # 82 O10 0.07500391 0.22160365 0.51588161 # 83 O11 0.25549512 0.27786139 0.85746453 # 84 O12 0.27421727 0.26463354 0.64342108 # 85 O13 0.10688437 0.23504810 0.73001800 # 86 O14 0.22256658 0.09505365 0.98094635 # 87 O15 0.05664877 0.06986903 0.89249685 # 88 O16 0.08072460 0.38638011 0.11033126 # 89 O17 0.24002687 0.44456961 0.26627928 # 90 O18 0.09456430 0.55569317 0.01972118 # 91 O19 0.27534539 0.60928288 0.35320237 # 92 O20 0.27934192 0.59450581 0.14174120 # 93 O21 0.11423236 0.57761388 0.23505432 # 94 O22 0.22365624 0.42957509 0.48024388 # 95 O23 0.05595642 0.40518023 0.39358156 # 96 O24 0.07777624 0.38980567 0.60815306 # 97 O25 0.23622382 0.44479538 0.76801305 # 98 O26 0.09585145 0.55652238 0.51879776 # 99 O27 0.25750630 0.61154096 0.85824793 # 100 O28 0.27518473 0.59340516 0.64302460 # 101 O29 0.10843445 0.57654901 0.73322703 # 102 O30 0.22317610 0.42978737 0.98114350 # 103 O31 0.05529740 0.40330478 0.89505410 # 104 O32 0.07418862 0.72366763 0.10691136 # 105 O33 0.21543165 0.77388332 0.28393302 # 106 O34 0.08991005 0.88919400 0.01519213 # 107 O35 0.23159786 0.94782034 0.36769949 # 108 O36 0.10070295 0.90361159 0.22919329 # 109 O38 0.21562449 0.73587339 0.49154025 # 110 O39 0.05444185 0.74740152 0.39278445 # 111 O40 0.05573646 0.72132510 0.60462677 # 112 O41 0.24597666 0.77890576 0.76791439 # 113 O42 0.10861962 0.88677383 0.52505292 # 114 O43 0.26847533 0.94619566 0.85679742 # 115 O44 0.28119067 0.92989591 0.64530608 # 116 O45 0.11540955 0.90726562 0.73589608 # 117 O46 0.22379820 0.76564858 0.98105881 # 118 O47 0.05730623 0.73795901 0.89206924 # 119 O48 0.38990954 0.05851670 0.09868502 # 120 O49 0.56691807 0.11132534 0.26804052 # 121 O50 0.43533270 0.22502997 0.01990449 # 122 O51 0.59586400 0.27744255 0.35651235 # 123 O52 0.61099058 0.26027930 0.14245316 # 124 O53 0.44503193 0.24541448 0.23327351 # 125 O54 0.55690840 0.09005510 0.48123833 # 126 O55 0.38610822 0.04592277 0.40579134 # 127 O56 0.41681319 0.05211655 0.61392707 # 128 O57 0.57331843 0.10878330 0.76734655 # 129 O58 0.41615629 0.21389375 0.51365974 # 130 O59 0.58906211 0.27684912 0.85679064 # 131 O60 0.61085925 0.25943282 0.64162183 # 132 O61 0.44159215 0.23094651 0.72795397 # 133 O62 0.55342967 0.08639274 0.98341483 # 134 O63 0.38784512 0.08581689 0.88816919 # 135 O64 0.40452983 0.39072805 0.10587982 # 136 O65 0.57648364 0.44357698 0.26596473 # 137 O66 0.42669733 0.55562815 0.01610119 # 138 O67 0.59348116 0.61000125 0.35535140 # 139 O68 0.61084824 0.59492362 0.14235512 # 140 O69 0.44482073 0.56749202 0.22995399 # 141 O70 0.55650928 0.42959350 0.47986349 # 142 O71 0.38962453 0.40251992 0.39181885 # 143 O72 0.41060447 0.38547585 0.60585327 # 144 O73 0.57216830 0.44506235 0.76736503 # 145 O74 0.42495426 0.55546337 0.51699693 # 146 O75 0.59368366 0.61212888 0.85769548 # 147 O76 0.61015200 0.59603319 0.64311417 # 148 O77 0.44296117 0.57499951 0.73238291 # 149 O78 0.55494198 0.42784832 0.98132409 # 150 O79 0.38795633 0.40489819 0.89163322 # 151 O80 0.41299682 0.72118391 0.10912913 # 152 O81 0.56315804 0.77782789 0.26902568 # 153 O82 0.42600694 0.88893415 0.01774536 # 154 O83 0.61310268 0.94484543 0.34883780 # 155 O84 0.61714639 0.91649708 0.13623552 # 156 O85 0.45484434 0.92612084 0.23270454 # 157 O86 0.55278151 0.75474058 0.48228423 # 158 O87 0.38049628 0.75785909 0.39280972 # 159 O88 0.39833819 0.72415906 0.60531616 # 160 O89 0.57833518 0.77755592 0.76635896 # 161 O90 0.43402364 0.89055706 0.52342503 # 162 O91 0.59708735 0.94250872 0.85613655 # 163 O92 0.61026185 0.92807101 0.64240033 # 164 O93 0.44651469 0.90076000 0.73428681 # 165 O94 0.55865921 0.76622808 0.98040720 # 166 O95 0.39152873 0.73324035 0.89586962 # 167 O96 0.73839714 0.05508538 0.10492260 # 168 O97 0.91291701 0.11173875 0.26654676 # 169 O98 0.75914666 0.22264263 0.01674255 # 170 O99 0.92484707 0.27840190 0.35844130 # 171 O100 0.94516984 0.26556367 0.14457449 # 172 O101 0.77793011 0.23496949 0.23076756 # 173 O102 0.88958445 0.09321634 0.48161080 # 174 O103 0.72245716 0.08819178 0.38816907 # 175 O104 0.73457526 0.05824142 0.60325641 # 176 O105 0.91059000 0.11381937 0.76590465 # 177 O106 0.76750912 0.22574956 0.52088978 # 178 O107 0.92210273 0.27820115 0.86147765 # 179 O108 0.94037601 0.27388041 0.64924520 # 180 O109 0.77628831 0.23881869 0.73406205 # 181 O110 0.89002224 0.09684216 0.98044691 # 182 O111 0.72301938 0.07262498 0.89247299 # 183 O112 0.74060550 0.38857696 0.10824455 # 184 O113 0.90661040 0.44541916 0.26847450 # 185 O114 0.75972174 0.55569214 0.01763023 # 186 O115 0.92916668 0.61284983 0.35728969 # 187 O116 0.94531276 0.59564950 0.14430514 # 188 O117 0.77784316 0.57411970 0.23237092 # 189 O118 0.88935932 0.42953408 0.48287556 # 190 O119 0.72364968 0.40510074 0.39355896 # 191 O120 0.73914522 0.38993277 0.60879740 # 192 O121 0.90190794 0.44149763 0.77047590 # 193 O122 0.75941631 0.55624225 0.51777973 # 194 O123 0.93242746 0.60807711 0.85409628 # 195 O124 0.94299708 0.58208843 0.64057931 # 196 O125 0.77705154 0.57369591 0.73259802 # 197 O126 0.88855047 0.42901724 0.98331465 # 198 O127 0.72207029 0.40326254 0.89353717 # 199 O128 0.73843892 0.72321176 0.10556900 # 200 O129 0.90621911 0.77885539 0.26563966 # 201 O130 0.77125003 0.88853184 0.01740514 # 202 O131 0.92462041 0.94427964 0.35600384 # 203 O132 0.94213805 0.93177739 0.14045062 # 204 O133 0.77873186 0.90675251 0.23006972 # 205 O134 0.88779578 0.76397090 0.48016404 # 206 O135 0.72022925 0.74037022 0.39084113 # 207 O136 0.73954128 0.72357912 0.60639954 # 208 O137 0.90487448 0.77669359 0.76772288 # 209 O138 0.75827892 0.89036073 0.51542639 # 210 O139 0.92632621 0.94487688 0.85621275 # 211 O140 0.94922798 0.92707685 0.64227851 # 212 O141 0.77810410 0.90818136 0.72963791 # 213 O142 0.89094944 0.75312643 0.98262319 # 214 O143 0.72504893 0.73961860 0.89193864 # 215 O144 0.28237513 0.91650846 0.15927271 # 216 C1 0.30798535 0.85667713 0.17067932 # 217 H1 0.29328137 0.97090154 0.19539608 # 218 H2