59170017 -OEChem-05062404463D 53 55 0 1 0 0 0 0 0999 V2000 3.5906 -0.7530 -1.3415 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 -0.5108 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 -2.2467 -0.0857 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.9410 2.4860 -0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 0.3761 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -2.3305 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -1.7750 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 -0.9674 1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 0.7644 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 1.2062 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -0.8398 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -1.3773 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -1.7051 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 -2.6611 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -0.9098 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.2375 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -0.3561 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 0.1245 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 0.6598 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 0.3246 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0504 1.0825 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 1.4219 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9856 3.5816 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1376 2.7062 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 1.6249 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 1.3114 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -2.7601 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 -3.0251 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 -0.2311 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 -1.0577 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 1.4694 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 0.6990 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 1.2077 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1069 0.4331 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -1.4107 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -1.9978 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.8349 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8383 -3.5104 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 -2.9844 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 -0.6092 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.1830 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 -0.1025 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 1.8499 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 3.5050 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 4.5449 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 3.6165 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8871 1.9313 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 2.7021 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6064 3.6643 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 2.2124 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 0.5197 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5216 1.3223 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 2.2777 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 59170017 > 1 > 1 6 96 45 40 50 59 95 102 9 84 48 94 87 23 100 5 38 31 52 104 92 11 90 80 108 35 98 105 85 78 19 69 43 24 20 26 79 73 113 8 7 22 97 81 86 54 82 49 111 66 89 107 42 93 64 56 55 44 106 71 58 28 112 101 13 88 110 4 72 99 14 60 65 3 12 77 68 29 103 15 46 51 34 47 27 63 61 76 41 36 33 91 53 70 21 67 74 25 57 2 18 16 37 30 10 75 109 83 62 17 32 39 > 33 1 -0.08 10 0.27 11 0.05 12 -0.15 13 -0.15 14 0.37 15 -0.15 16 -0.15 17 0.33 18 0.04 19 0.23 2 -0.56 20 -0.15 21 -0.14 22 -0.15 23 0.27 24 0.27 25 -0.15 26 0.14 3 -0.84 35 0.15 36 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 50 0.15 6 0.37 7 0.1 8 0.28 9 0.28 > 8 > 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 5 1 5 17 18 19 rings 6 18 19 20 21 22 25 rings 6 7 11 12 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0386DCE100000001 > 79.6449 > 35.593 > 10006869 2 18265324019476659096 10533779 1 18189325772452237829 10554248 39 17417539012139022278 11181472 205 18259989258981141660 11756154 5 8574424310218005025 12236239 1 14057261148602196034 12717326 120 11239699856837584732 12988421 55 17385998430976414195 13257819 101 18272370850214304015 13530399 1 17822865294460905636 13673619 4 9439395831607937291 13782708 43 9367355825191762566 13878862 14 16630519675057842000 13947920 24 18271247127972334513 14359421 15 12103550958895201301 14647877 103 18260553320160182229 14767858 380 15410897349037975431 14904525 67 18265052621169523772 14919807 6 18339656542634504028 14951699 99 18187081724346470369 15142383 8 18412826894116484872 15183329 4 16056880221381052772 15238133 3 18041288746188501812 15510800 12 10087631624814838101 15803439 3 17203035306541829047 16120349 189 18335411319744723277 19438510 23 18261112920903860529 20511986 3 17417806292813438486 21033648 29 18200300143894370296 21054139 6 12175628369072494212 21150785 3 12967132726855069434 21424621 283 18334013882650855123 21756936 100 18259987098196146219 21781055 127 17313678070981605702 22288116 15 14261352483426551181 23522609 53 16516552008645429230 23559900 14 16200155456310860394 23569914 2 17270272705163680240 23569943 247 10229554361357442780 2838139 119 18412822521254423005 393628 179 18337942421087449709 393628 194 18409168771655755165 4073 2 17914619608528526158 437795 83 17846504695146067289 44249763 50 18130774702932373657 44802255 64 18130791179065848815 4938544 92 18333734650106067179 5104073 3 14057260031620282948 54039377 194 11743831487571306581 563151 97 18342448258318876975 5718773 13 8790586110564630161 5719381 82 11095880471781149293 58083652 198 14851888122711080399 59682541 35 11746940919370948028 6086070 43 17274813684070177314 6327066 14 18411415078110121261 636775 8 8790888510400259848 6376802 90 18271531974177093327 999808 66 11097852999682684257 > 518.1 23.67 3.16 1.44 0.2 1.38 0.06 25.53 -3.08 -7.91 -0.57 0.17 -0.36 2.16 > 1081.646 > 297.9 > 2 5 10 $$$$