53299493 -OEChem-04252423053D 50 53 0 0 0 0 0 0 0999 V2000 -1.7865 -0.8999 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -2.3728 -0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 2.1072 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 2.3289 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 3.3724 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 3.5478 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 4.5893 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 0.9163 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 4.8015 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 -0.3909 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -1.3125 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -2.1097 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -0.3721 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.2016 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -2.8295 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -1.0516 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -2.3272 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.1186 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -1.1754 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 -0.5771 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -1.0093 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -1.0659 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -0.9829 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -0.8665 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.9152 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 1.4536 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 2.4638 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 3.5698 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 3.2236 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 3.3547 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 3.7119 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 5.4830 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 4.4566 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 0.9734 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 0.9554 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 5.0766 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 5.6391 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 0.5775 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -3.7773 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -2.8721 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -1.1500 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -1.2371 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 0.3853 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -0.4490 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0771 -1.2978 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -0.9498 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -1.0477 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 -0.2976 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.3407 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4885 -1.8617 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 53299493 > 0.8 > 1 5 3 6 2 4 > 25 1 0.33 10 -0.33 11 0.17 12 0.14 13 -0.18 14 0.05 15 -0.11 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 8 0.18 > 4.2 > 5 3 1 2 12 cation 5 1 2 10 11 12 rings 6 1 12 13 15 16 17 rings 6 14 18 19 21 22 23 rings 6 3 4 5 6 7 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032D492500000001 > 47.9959 > 25.489 > 10006869 2 17976814295137919539 10165383 225 17263315850692385392 10369192 42 17058915858090582280 10871710 139 18263103053766273324 10940486 97 17914894472537706014 1100329 8 18338803428637794083 11045515 52 18261106387446232604 11265709 11 18409169917482575024 11421498 54 18113892715616713450 11595378 159 18263912277281708202 11833330 49 18410293588253833896 12236239 1 18113617889508053410 12422481 6 17981291742419593592 12788726 201 18261387789482580042 13004483 165 18409440371810574538 13009979 54 18058741333016631651 133893 2 17759500545812953479 13540713 5 17841438339239638735 13590594 115 18408608076174191161 13681431 1 18266461103573312192 138480 1 15240322009749448316 14022347 108 18410022021751533035 14347332 77 18265331708286634398 14415361 192 17242422089419068852 14910302 57 17916036676825979166 14955137 171 18338250344124141923 15961568 22 18339639075124388248 16087824 20 18266178336767039325 167882 2 18047475813613037997 17357779 13 18200857509651737469 17876694 64 18041291962776128468 17980427 23 17916299610022372455 1813 80 18411982489627533011 18769570 83 18335139752693100763 18785283 64 18120664784263336899 20600515 1 18271528701295351582 21033648 29 17703780410812031563 21285901 2 17916596340364469383 21304303 282 17398906572088382532 22907989 373 18191296088049541252 23366157 5 17903065973837995715 23402539 116 18342171176782193894 23419403 2 18056733589844539344 23557571 272 18341613681468503662 23558518 356 17901108512296574458 23559900 14 17917998265552052974 23566358 27 17906453582417717303 25147074 1 17913497011224635191 3178227 256 18337688481493857083 340366 18 18270959163347401487 345986 75 17823395155236444650 4409770 3 18119792643592466437 469060 322 18337123262789543785 6442390 28 17693101759960656505 6443956 14 18266176325899158668 7164475 11 18263359188425589234 7399639 24 18130209529019583250 7495541 125 17895768416765567619 7808743 9 18121223078788941152 81228 2 18339375049618301346 84936 182 17691692607313823653 90316 7 18410284783528932602 9925002 15 18338535069948126709 > 483.95 8.73 5.41 1.21 3.97 9.94 -0.01 -8.53 0.76 -2.71 -1.45 0.54 0.31 -0.88 > 1049.605 > 265.1 > 2 5 10 $$$$