DIAMONDOIDS 1.cubane C H 1 1.087474 C 1 1.567332 2 125.268258 H 3 1.087376 1 125.266896 2 -0.016200 0 C 3 1.567499 1 90.011940 2 134.968791 0 H 5 1.087430 3 125.289071 1 -134.996428 0 C 3 1.567768 1 89.994556 2 -135.018306 0 H 7 1.087461 3 125.253997 1 135.046011 0 C 5 1.567779 3 90.000662 1 0.000849 0 H 9 1.087461 5 125.308230 3 -134.990450 0 C 9 1.567773 5 90.006347 3 89.986877 0 H 11 1.087376 9 125.266372 5 135.012427 0 C 11 1.567334 9 89.994510 5 0.012574 0 H 13 1.087474 11 125.267911 9 135.016435 0 C 11 1.567492 9 90.012955 5 -89.999297 0 H 15 1.087430 11 125.290497 9 -135.009557 0 2.twistane C H 1 1.092026 C 1 1.541244 2 111.042882 H 3 1.092628 1 110.064092 2 -47.904496 0 H 3 1.092819 1 110.569390 2 69.604201 0 C 1 1.541778 2 111.816069 3 -117.791524 0 H 6 1.092255 1 110.234803 2 81.677716 0 H 6 1.092256 1 112.685133 2 -37.166156 0 C 6 1.541777 1 104.614657 2 -156.927557 0 H 9 1.092024 6 111.817229 1 -156.926531 0 C 9 1.541245 6 105.697558 1 82.124197 0 H 11 1.092627 9 110.065477 6 73.546012 0 H 11 1.092818 9 110.569214 6 -168.944118 0 C 3 1.555188 1 107.992381 2 -168.833439 0 H 14 1.092627 3 110.683061 1 -143.971270 0 H 14 1.092818 3 110.950899 1 97.896421 0 C 14 1.541245 3 107.992364 1 -23.429467 0 H 17 1.092026 14 111.042914 3 -168.833868 0 C 17 1.541778 14 105.697539 3 -47.385020 0 H 19 1.092255 17 110.234888 14 -39.270298 0 H 19 1.092256 17 112.684874 14 -158.114160 0 C 19 1.541779 17 104.614675 14 82.124641 0 H 22 1.092024 19 111.817011 17 -156.926114 0 C 22 1.541245 19 105.697385 17 82.124794 0 H 24 1.092627 22 110.065535 19 73.545999 0 H 24 1.092818 22 110.569143 19 -168.944279 0 3.adamantane C H 1 1.094383 C 1 1.537696 2 109.506135 H 3 1.094714 1 109.901966 2 -58.783185 0 H 3 1.094719 1 110.052522 2 58.881826 0 C 1 1.538158 2 109.526004 3 -119.937355 0 H 6 1.094709 1 110.035403 2 58.953933 0 H 6 1.094903 1 109.996397 2 -58.641812 0 C 1 1.538345 2 109.540269 3 120.106662 0 H 9 1.094884 1 110.024739 2 58.850041 0 H 9 1.094954 1 109.961879 2 -58.770685 0 C 9 1.538052 1 109.625256 2 -179.912932 0 H 12 1.094178 9 109.604932 1 179.839633 0 C 12 1.537906 9 109.288939 1 -60.059125 0 H 14 1.094768 12 110.128724 9 -61.336141 0 H 14 1.095042 12 109.999291 9 -178.870941 0 C 12 1.537957 9 109.335459 1 59.738501 0 H 17 1.094692 12 110.004969 9 61.383443 0 H 17 1.094931 12 109.969600 9 178.820511 0 C 17 1.538227 12 109.774550 9 -59.967746 0 H 20 1.094301 17 109.577521 12 -179.853805 0 C 20 1.538471 17 109.354669 12 -59.660518 0 H 22 1.094758 20 109.982943 17 -179.073393 0 H 22 1.094924 20 110.088383 17 -61.588081 0 C 22 1.537334 20 109.758172 17 59.755325 0 H 25 1.094258 22 109.536265 20 179.979919 0 ORGANOTITANIUM 1. TiC4 Ti 0.000000 0.000000 0.000000 Cl 1.264483 -1.264483 1.264483 Cl 1.264483 1.264483 -1.264483 Cl -1.264483 1.264483 1.264483 Cl -1.264483 -1.264483 -1.264483 2. TiCpCl3 Ti 0.005536 0.000547 0.019444 Cl -2.039074 0.021789 0.931100 Cl 1.049546 1.697642 1.041564 Cl 0.950157 -1.810728 0.934647 C -0.027421 1.292633 -2.001884 C -1.102589 0.369315 -2.063915 C -0.554636 -0.943933 -2.090005 C 0.863181 -0.828792 -2.056073 C 1.189294 0.549766 -1.997494 H -0.114810 2.372412 -1.928735 H -2.159467 0.616960 -2.051301 H -1.118831 -1.872113 -2.071892 H 1.571161 -1.651064 -2.032639 H 2.188894 0.966891 -1.915029 3.TiCp2Cl2 Ti -0.005176 0.006280 -0.006421 Cl 1.818322 1.465557 0.096973 Cl -1.663352 1.651361 0.178611 C 1.222162 -1.063161 1.819575 C 0.405282 -0.055116 2.415691 C -0.947662 -0.412926 2.218541 C -0.983664 -1.621835 1.469915 C 0.366163 -2.034038 1.247249 H -1.880871 -2.143817 1.152210 H -1.809626 0.166495 2.527081 H 0.763852 0.851583 2.891160 H 2.306641 -1.061559 1.783253 H 0.681295 -2.935199 0.730434 C 0.734072 -1.459709 -1.757443 C 0.942715 -0.152520 -2.271516 C -0.316338 0.476378 -2.411558 C -1.319853 -0.456842 -2.018353 C -0.677191 -1.653576 -1.622940 H -2.386916 -0.263069 -1.987905 H -0.486643 1.505971 -2.707682 H 1.905511 0.308566 -2.458523 H 1.509756 -2.188383 -1.543746 H -1.169113 -2.559643 -1.284608 TABLE 1 1.Acetamide O 4.5469380595 0.3198962679 0.0000000000 N 2.3704900679 0.7962564221 0.0000000000 C 3.0331287774 -1.5365649879 0.0000000000 C 3.2921958043 -0.2158703762 0.0000000000 H 2.0107303301 -1.8992575456 0.0000000000 H 3.8447849978 -2.2572569734 0.0000000000 H 5.1848986694 -0.4010071297 0.0000000000 H 1.3874188189 0.5938494033 0.0000000000 H 2.6872144746 1.7499549195 0.0000000000 2.Acetic Acid O 4.2832708171 0.7504260650 0.0000000000 O 2.9470831185 -1.0773463667 0.0000000000 C 1.9950827143 1.0624289709 0.0000000000 C 3.0687907543 0.1477828027 0.0000000000 H 1.9121864285 2.1391997628 0.0000000000 H 0.8165880518 0.8568193633 0.0000000000 H 1.2471693977 0.0934117414 0.0000000000 H 4.9259287179 0.0272776607 0.0000000000 3. Acetaldehyde O 3.8323608226 0.9530850775 0.0000000000 C 1.5417021958 0.2192962839 0.0000000000 C 2.8576783023 0.0054412645 0.0000000000 H 3.4251796601 1.8276785827 0.0000000000 H 1.1204946101 1.2246718896 0.0000000000 H 0.8602698316 -0.6257418378 0.0000000000 H 3.2894145774 -0.9944312604 0.0000000000 4. Acetone C 0.0000 0.0000 -0.0000 O 0.0000 -1.2353 -0.0000 C -1.2644 0.7978 -0.0009 C 1.2645 0.7978 0.0009 H -1.3849 1.3015 0.9896 H 1.3849 1.3015 -0.9896 H -1.2333 1.5792 -0.7981 H -2.1456 0.1339 -0.1739 H 1.2334 1.5792 0.7981 H 2.1457 0.1339 0.1739 5. Adenine N 5.1796247444 0.2232883371 0.0000000000 N 5.0905724567 -2.0267423858 0.0000000000 N 2.6587163195 -2.2325678476 0.0000000000 N 1.4799295785 -0.1259099677 0.0000000000 N 2.5025309368 1.9527565607 0.0000000000 C 3.8320398521 -0.1107185147 0.0000000000 C 3.8009626634 -1.5197842598 0.0000000000 C 2.6119547456 0.5892814766 0.0000000000 C 5.8669195699 -0.9685402326 0.0000000000 C 1.5674790560 -1.4732004237 0.0000000000 H 5.5974866433 1.1418507866 0.0000000000 H 6.9529155694 -0.9919300368 0.0000000000 H 0.6101065493 -1.9973741519 0.0000000000 H 1.5768174559 2.3540634259 0.0000000000 H 3.3004438592 2.5646272340 0.0000000000 6. Benzaldehyde O 3.9344023120 2.6414953100 0.0000000000 C 2.9104238471 0.4884425222 0.0000000000 C 1.6868132558 -0.1844753988 0.0000000000 C 4.1118328201 -0.2298177133 0.0000000000 C 1.6576032875 -1.5784718012 0.0000000000 C 4.0818301653 -1.6193904311 0.0000000000 C 2.8553040140 -2.2925135144 0.0000000000 C 2.9276809633 1.9734220956 0.0000000000 H 0.7575246993 0.3868645051 0.0000000000 H 5.0513287229 0.3212041480 0.0000000000 H 0.7056105021 -2.1068459767 0.0000000000 H 5.0118103852 -2.1860356818 0.0000000000 H 2.8359264913 -3.3816949145 0.0000000000 H 1.9252085343 2.4578168508 0.0000000000 7. Benzamide O 1.6763997130 2.1692677911 0.0000000000 N 3.9492667491 2.2555475016 0.0000000000 C 2.8354312908 0.0671191851 0.0000000000 C 1.6086425345 -0.6297774372 0.0000000000 C 4.0444116111 -0.6620872931 0.0000000000 C 1.5902787240 -2.0338618516 0.0000000000 C 4.0239821143 -2.0684081204 0.0000000000 C 2.7978535887 -2.7584018864 0.0000000000 C 2.7591410765 1.5737904906 0.0000000000 H 0.6839614828 -0.0473681026 0.0000000000 H 5.0163670577 -0.1602863962 0.0000000000 H 0.6339041183 -2.5653310811 0.0000000000 H 4.9659539737 -2.6247444937 0.0000000000 H 2.7845383496 -3.8523708163 0.0000000000 H 3.9064194779 3.2663084503 0.0000000000 H 4.8486481382 1.8006040604 0.0000000000 8. Dimethyl Carbonate O 4.8128733 0.8575762 0.0616472 O 2.6634335 0.9072187 0.0822069 O 3.6911519 -1.0788580 -0.1136942 C 3.7197298 0.1152130 -0.0006491 C 6.0409071 0.1392277 -0.0028283 C 1.4021289 0.2489796 0.0173773 H 6.1310358 -0.5343221 0.8476183 H 6.0976500 -0.4353795 -0.9251653 H 6.8197867 0.8949064 0.0257927 H 0.6609744 1.0324639 0.1405137 H 1.2811685 -0.2435232 -0.9458458 H 1.3160477 -0.4884033 0.8130267 9. Diphenyl Carbonate O 4.3376778 1.0745643 -0.9684586 O 3.3064772 -0.7960266 -0.9485556 O 4.9267376 -0.4532472 0.5850442 C 3.0062286 -2.0743683 -0.4945038 C 5.2608255 2.0183968 -0.5350287 C 1.6856536 -2.3238414 -0.1707433 C 4.7673941 3.2700038 -0.2170613 C 3.9638934 -3.0726898 -0.4571102 C 6.6170716 1.7448996 -0.5120536 C 1.3141111 -3.6069412 0.2079055 C 5.6562303 4.2748352 0.1410047 C 3.5809631 -4.3498886 -0.0737488 C 7.4948421 2.7559767 -0.1488737 C 7.0198326 4.0199252 0.1778330 C 2.2599207 -4.6211524 0.2590252 C 4.2664299 -0.0991753 -0.3395876 H 0.9642942 -1.5203597 -0.2240827 H 3.7018012 3.4476272 -0.2588082 H 4.9903278 -2.8554233 -0.7125291 H 6.9796344 0.7594394 -0.7636001 H 0.2825035 -3.8110017 0.4627275 H 5.2789657 5.2576331 0.3909732 H 4.3216914 -5.1377601 -0.0367773 H 8.5574569 2.5533719 -0.1233674 H 1.9694852 -5.6203408 0.5552402 H 7.7117186 4.8030443 0.4580375 10.Diphenyl Urea O 5.2876574 -0.7753509 -0.0041668 N 4.1959796 1.2272139 0.0215891 N 3.0073606 -0.7216249 0.0013888 C 2.6792869 -2.0859499 -0.0234206 C 5.2590951 2.1434997 0.0315058 C 4.2548022 -0.1454589 0.0053779 C 1.3197480 -2.4035633 -0.0150256 C 6.6034989 1.7760187 0.0521439 C 3.6205469 -3.1133665 -0.0572388 C 4.9192005 3.4975816 0.0225488 C 0.9028839 -3.7233411 -0.0415397 C 7.5774684 2.7654144 0.0648012 C 3.1859062 -4.4320235 -0.0840682 C 5.9024194 4.4716102 0.0355585 C 7.2434523 4.1117634 0.0572532 C 1.8359282 -4.7510455 -0.0770015 H 2.2170730 -0.1085020 0.0165324 H 3.2887270 1.6485663 0.0177535 H 0.5828347 -1.6089359 0.0124440 H 6.8738502 0.7347207 0.0574644 H 4.6709252 -2.8799539 -0.0620152 H 3.8750944 3.7882265 0.0047453 H -0.1560708 -3.9468419 -0.0349392 H 8.6184508 2.4693190 0.0810021 H 3.9255576 -5.2219029 -0.1116652 H 5.6174888 5.5156176 0.0279799 H 1.5146227 -5.7836145 -0.0985968 H 8.0147792 4.8699243 0.0679890 11. Phenyl Alanine C 1.1762403 1.5835940 -1.3293396 C 0.1296670 0.6882983 -1.9466070 C 0.1870841 -0.7266794 -1.3130633 N -1.1435404 1.3637949 -1.8812904 O 2.4188034 1.2178162 -1.6791351 O 0.9598311 2.5013663 -0.5943169 H 0.4114865 0.5641254 -2.9947828 H -0.5387882 -1.3369827 -1.8536323 H 1.1711251 -1.1515177 -1.5143373 H 3.0276819 1.8128446 -1.2384304 C 0.9236254 -0.6631044 1.0948109 C 0.6585158 -0.6912267 2.4564782 C -0.6451828 -0.8388966 2.9103730 C -1.6785354 -0.9623913 1.9921650 C -1.4076488 -0.9345535 0.6307849 C -0.1049276 -0.7786965 0.1617126 H 1.9455753 -0.5568985 0.7523186 H 1.4720058 -0.6020899 3.1647277 H -0.8533602 -0.8642796 3.9720812 H -2.6973442 -1.0872533 2.3354990 H -2.2208089 -1.0482472 -0.0753530 H -1.9041022 0.7357316 -2.0780278 H -1.2874027 1.7752462 -0.9726354 12.Terephathaldehyde O 3.9654006548 3.5225770029 0.0000000000 O 1.7666908323 -3.5226266748 0.0000000000 C 2.9103010506 1.3867782510 0.0000000000 C 2.8217041292 -1.3867836761 0.0000000000 C 1.6750089747 0.7288632447 0.0000000000 C 1.6268832232 -0.6603812532 0.0000000000 C 4.1051369090 0.6603813374 0.0000000000 C 4.0569990491 -0.7288586827 0.0000000000 C 2.9464541356 2.8753529521 0.0000000000 C 2.7856072077 -2.8753580910 0.0000000000 H 0.7540997345 1.3131656011 0.0000000000 H 0.6822972573 -1.2019076644 0.0000000000 H 5.0497182602 1.2019062427 0.0000000000 H 4.9779139360 -1.3131617477 0.0000000000 H 1.9525579494 3.3751923607 0.0000000000 H 3.7795266966 -3.3751392029 0.0000000000 13. Tryptophan C -0.5995310 3.2181013 -0.2925691 O 0.0669290 3.6444235 -1.3782995 O -0.4328562 3.7122462 0.7853486 H 0.6318454 4.3648770 -1.0920755 C -1.6012578 2.1033058 -0.5701180 N -1.7748006 1.6948129 -1.9435030 C -1.3288617 0.9023422 0.3387923 C -0.0794452 0.1219226 0.0587916 H -2.5462358 2.5329991 -0.2278032 H -2.1874338 0.2367191 0.2407374 C 1.0299505 0.4733679 -0.6523844 C 0.1810217 -1.1991773 0.5704123 C 1.4637582 -1.5789450 0.1298564 N 1.9595907 -0.5413646 -0.6136489 C 2.0249680 -2.8126532 0.4536152 C -0.5577093 -2.0857104 1.3618139 C -0.0076682 -3.3093255 1.6861268 C 1.2733589 -3.6680154 1.2353763 H -1.3168224 1.2561153 1.3710341 H 1.2488897 1.3788581 -1.1928457 H 2.8482557 -0.5231900 -1.0684986 H 3.0117466 -3.0941580 0.1093530 H -1.5448355 -1.8187744 1.7159740 H -0.5671836 -4.0052556 2.2971265 H 1.6788442 -4.6338623 1.5070418 H -0.9956385 1.1474385 -2.2696920 H -1.8788790 2.4829023 -2.5599622 14.Tyrosine C 1.0185082 2.1239374 -1.0325020 O 2.1367722 1.7144532 -1.6440233 O 1.0405366 2.9199142 -0.1356624 H 2.8707207 2.1677067 -1.2252150 C -0.2524715 1.5251291 -1.6223543 N -0.0736173 0.4382635 -2.5572788 C -1.2290819 1.1388266 -0.5008210 H -0.7073722 2.3591404 -2.1652700 H -2.1781119 0.9023199 -0.9806349 H -1.3803482 2.0109269 0.1324353 C 0.0724947 -2.2119344 1.8801080 C 0.3981353 -0.9173022 2.2618671 C -0.0260392 0.1581013 1.4934239 C -0.7769897 -0.0307515 0.3358130 C -1.0964465 -1.3406126 -0.0234780 C -0.6790624 -2.4245198 0.7321104 O 0.4525695 -3.3042389 2.5938773 H 0.9450478 -3.0385791 3.3650558 H 0.9767504 -0.7448977 3.1623143 H 0.2296691 1.1626028 1.8046086 H -1.6918921 -1.5168514 -0.9104020 H -0.9353442 -3.4365321 0.4501659 H 0.3456655 -0.3592321 -2.1047389 H 0.5399070 0.7041297 -3.3093990 15. Urea O 4.6281489984 0.8022789909 0.0000000000 N 2.3552262480 0.8276091786 0.0000000000 N 3.5136215923 -1.1787508922 0.0000000000 C 3.5722334923 0.1926612413 0.0000000000 H 1.4748875501 0.3418705743 0.0000000000 H 2.3669555068 1.8338180720 0.0000000000 H 4.3909483977 -1.6714896749 0.0000000000 H 2.6526782144 -1.6979974899 0.0000000000 TABLE 2 1. Mn-complex Mn C 1 1.658547 O 2 1.184777 1 178.364665 C 1 1.727979 2 84.745677 3 11.992932 0 O 4 1.175542 1 175.113306 2 -4.351112 0 C 1 1.742841 2 81.186354 3 -85.496985 0 O 6 1.162469 1 172.932560 2 -5.537674 0 C 1 1.754252 2 82.348541 3 110.941780 0 O 8 1.161332 1 173.418757 2 3.457505 0 C 1 1.961016 2 98.716563 3 -167.184444 0 C 10 1.396335 1 126.324609 2 17.591286 0 H 11 1.084317 10 120.322612 1 -1.119871 0 C 11 1.395441 10 120.126012 1 178.721488 0 H 13 1.084610 11 119.509608 10 -179.633820 0 C 13 1.394648 11 120.563104 10 -0.064929 0 H 15 1.083861 13 120.140925 11 -179.476804 0 C 15 1.392706 13 119.826250 11 0.503372 0 H 17 1.086198 15 120.420141 13 179.450228 0 C 17 1.394381 15 119.404867 13 0.020651 0 C 19 1.487388 17 124.313795 15 176.528034 0 H 20 1.095463 19 110.446536 17 -92.177081 0 H 20 1.098143 19 113.776269 17 29.870696 0 N 20 1.490432 19 107.051694 17 151.784140 0 C 23 1.481613 20 107.972660 19 165.249889 0 H 24 1.087594 23 109.411398 20 174.471284 0 H 24 1.087945 23 109.258843 20 -65.769043 0 H 24 1.096797 23 109.515458 20 54.541650 0 C 23 1.484069 20 107.390752 19 -79.210828 0 H 28 1.087880 23 109.169666 20 177.815761 0 H 28 1.089453 23 109.078135 20 57.659895 0 H 28 1.096865 23 109.488959 20 -62.031011 0 2. Fe-complex Fe C 1 1.580160 O 2 1.180120 1 176.705585 C 1 1.581766 2 86.300315 3 -55.909630 0 O 4 1.179490 1 177.102799 2 53.681795 0 C 1 1.900372 2 122.171598 3 30.920483 0 H 6 1.079760 1 126.742965 2 -69.495032 0 C 6 1.429423 1 72.212603 2 168.718324 0 C 8 1.425284 6 107.790330 1 -56.815969 0 H 9 1.078989 8 124.229991 6 173.733497 0 C 9 1.422877 8 109.108565 6 -3.966956 0 H 11 1.079750 9 125.770400 8 177.358968 0 C 11 1.425777 9 107.507489 8 3.927376 0 H 13 1.080165 11 126.038022 9 178.491466 0 C 8 1.482125 6 128.210981 1 114.387317 0 O 15 1.207574 8 123.290405 6 -178.737865 0 O 15 1.338367 8 110.736006 6 1.523173 0 C 17 1.441536 15 114.023495 8 -176.707351 0 H 18 1.085149 17 105.231290 15 179.002823 0 H 18 1.088398 17 109.839997 15 59.588244 0 H 18 1.088712 17 110.146707 15 -61.275197 0 Br 1 2.288215 2 92.810168 3 -148.543740 0 3. Ni-complex Ni S 1 2.095272 C 2 1.702364 1 117.385685 N 3 1.328750 2 132.636453 1 -0.747381 0 C 4 1.328752 3 122.534522 2 0.629750 0 N 5 1.349744 4 113.372205 3 -179.642099 0 H 6 1.005445 5 120.560480 4 -179.073033 0 H 6 1.007149 5 118.173981 4 -1.227637 0 N 3 1.349756 2 113.991426 1 179.258751 0 H 9 1.005448 3 120.557744 2 1.138382 0 H 9 1.007150 3 118.171455 2 178.735343 0 S 5 1.702369 4 132.635678 3 0.469797 0 S 1 2.095275 2 179.933478 3 90.129541 0 C 13 1.702362 1 117.385782 2 90.133960 0 N 14 1.328751 13 132.636195 1 0.603890 0 C 15 1.328753 14 122.534421 13 -0.696798 0 N 16 1.349743 15 113.372300 14 179.720334 0 H 17 1.005445 16 120.560428 15 179.114581 0 H 17 1.007149 16 118.174197 15 1.259406 0 N 14 1.349760 13 113.991722 1 -179.409215 0 H 20 1.005448 14 120.556870 13 -1.201057 0 H 20 1.007151 14 118.169709 13 -178.701541 0 S 16 1.702369 15 132.635548 14 -0.396592 0 4. Cu-complex Cu C 1 1.831498 N 2 1.352467 1 133.484833 C 3 1.376355 2 112.617798 1 178.446950 0 H 4 1.077569 3 122.701650 2 -178.830652 0 C 4 1.361739 3 106.530061 2 0.569663 0 H 6 1.075518 4 129.845082 3 179.779604 0 N 2 1.378573 1 123.603602 3 178.739804 0 C 8 1.418034 2 121.817508 1 1.046828 0 N 9 1.326921 8 114.722195 2 -1.486495 0 C 10 1.331934 9 119.242270 8 180.000000 0 H 11 1.084000 10 117.075941 9 -179.928715 0 C 11 1.388648 10 120.685259 9 0.074330 0 C 13 1.385712 11 120.713462 10 -0.096897 0 H 14 1.082011 13 120.186672 11 -179.900894 0 C 14 1.387499 13 118.012898 11 0.016257 0 H 16 1.081330 14 119.939292 13 -179.779318 0 C 3 1.463773 2 123.498385 1 0.216261 0 H 18 1.091388 3 105.525107 2 -6.720005 0 H 18 1.092605 3 108.649799 2 -123.402475 0 N 13 1.468058 11 119.850125 10 179.921895 0 O 21 1.225321 13 117.072553 11 -0.019711 0 O 21 1.226985 13 117.074563 11 179.985608 0 C 18 1.494026 3 110.623158 2 114.355508 0 H 24 1.086204 18 116.194928 3 -61.743150 0 C 24 1.334033 18 123.102601 3 118.798074 0 H 26 1.082349 24 121.376210 18 178.910497 0 H 26 1.084554 24 121.134427 18 -0.004740 0 Br 1 2.225846 2 177.699457 3 -10.873147 0