60193620 -OEChem-04262415383D 72 77 0 1 0 0 0 0 0999 V2000 -4.8189 -3.4364 0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 0.7599 2.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 5.4626 -0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -2.5565 -0.0552 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9539 0.6017 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -0.4704 0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 0.4070 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -0.5649 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -2.0541 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -4.7066 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 0.2522 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.8318 0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1602 -4.0062 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -0.5187 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -0.0232 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.3592 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -6.0357 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -4.8197 -2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -1.1010 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -0.6474 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 1.6602 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -2.1994 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.8445 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 2.8034 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 0.3872 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 3.1053 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 0.2661 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 4.0702 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 4.2172 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 0.5335 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 5.5472 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 0.6672 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 0.5241 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 0.7914 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8441 0.6483 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3597 0.7819 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -2.6962 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -2.1251 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -4.5836 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -2.0799 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -4.3566 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -4.3129 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 0.5237 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.0411 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -0.1814 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 1.0597 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -6.7777 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -6.4479 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -4.4147 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -4.7428 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -0.9964 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.1772 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -1.7205 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -0.1842 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 -1.4648 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -2.2824 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 2.7191 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 0.7493 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5200 -0.6689 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 0.9409 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 3.1628 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 4.9440 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 -3.6617 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 0.4035 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 6.6075 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 5.1905 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 5.0428 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 0.6758 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 0.3965 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 0.8950 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 0.6348 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4313 0.8771 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 63 1 0 0 0 0 2 27 2 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60193620 > 1 > 1 26 30 40 32 22 50 43 47 27 5 53 16 38 17 4 52 39 55 49 23 21 7 11 51 42 29 15 3 31 12 36 41 19 46 13 14 34 18 2 10 6 45 25 35 28 20 24 48 9 54 44 33 37 8 > 48 1 -0.68 10 -0.19 11 -0.18 12 0.45 13 0.37 16 -0.33 17 -0.2 18 -0.2 19 0.3 2 -0.57 20 0.3 22 0.28 23 -0.15 24 -0.15 25 0.26 26 -0.15 27 0.69 28 -0.15 29 0.08 3 -0.36 30 0.12 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 39 0.1 4 -0.81 47 0.1 48 0.1 49 0.1 5 0.05 50 0.1 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.37 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 8 0.18 9 0.27 > 9.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 donor 5 5 11 16 21 23 rings 6 21 23 24 26 28 29 rings 6 30 32 33 34 35 36 rings 6 4 8 9 11 12 16 rings 6 6 8 14 15 19 20 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B5400000001 > 118.1589 > 61.071 > 10290309 65 18268716000237856779 10411042 1 18119813766722098371 11049842 53 17908123396745283082 11477941 20 18051417563420932260 11513181 2 18267303132175626046 11763715 3 17831031478424167574 12788726 201 18260543467515690138 13690498 29 18267589190183238146 13757389 114 18411699919813905191 13761468 95 18041266674193293174 13782708 43 17631170965042535166 13911987 19 18263062385026695277 14114211 68 17982728572289537273 14117953 113 18198336446319326759 14294032 229 18336836307614515473 14675019 173 17907016532260804079 14747281 78 17200249031785986277 14856354 85 18190750914887162674 15064981 113 18267569231332927846 15198563 99 18268701891360279319 15297060 5 18270963418927126241 15439362 3 17906453216733262356 15684970 41 17613721839757983258 15876981 60 18117281561056364670 16087824 20 18408603674586904707 16992828 155 17459181902666245052 19958102 18 18272941488264887822 20771845 165 18340779126178253886 21133410 127 17610061166212623836 21781055 127 17986669264500923858 21796203 349 17683839818307347539 24771750 20 18053943948830674991 255183 451 17549541159621767039 3552219 110 17459201823029588729 3610482 184 17968108559838093094 397830 11 8141503684803637668 44249763 50 18342729750696443816 44802255 64 18413113870334983086 497634 4 16660922304725382186 5219985 13 18192147101412168732 5265222 85 18341049623176402902 531348 171 18410015425525609866 550186 7 18341895169029150580 6058803 2 17824240649302489786 6608658 132 18113614569324221588 6700243 42 17768006295188699182 7808743 9 18262235508763826176 9896288 288 18334862714170109659 > 703.33 16.26 7.62 1.59 44.75 2.24 -0.14 -11.46 4.31 -16.98 4.33 1.42 0.84 1.03 > 1525.415 > 383.8 > 2 5 10 $$$$