7058141 -OEChem-04242405263D 39 42 0 0 0 0 0 0 0999 V2000 2.1944 0.4717 1.9859 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -0.4969 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 1.4190 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -3.0821 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 4.0913 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 -5.0943 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -0.9552 2.1876 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3425 0.9637 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 1.3505 2.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 0.0782 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 1.1472 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.2123 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 0.3653 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 0.8027 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -1.5239 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 0.5575 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 2.5109 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -2.3439 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 1.7798 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 0.4409 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.7918 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 3.4920 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 3.1264 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 0.8295 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -3.6141 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -3.9317 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 0.7128 -2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.9070 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 2.8398 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -2.1744 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 0.2930 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 4.5383 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 0.9796 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -4.4383 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 0.7730 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 1.1171 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 0.4482 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -2.2409 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 4.9635 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 21 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 16 24 2 0 0 0 0 17 22 2 0 0 0 0 17 29 1 0 0 0 0 18 25 2 0 0 0 0 18 30 1 0 0 0 0 19 23 2 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 M CHG 1 7 -1 M END > 7058141 > 0.6 > 1 2 > 38 1 1.46 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 -0.01 17 -0.15 18 -0.15 19 0.08 2 -0.16 20 -0.15 21 0.09 22 -0.15 23 0.08 24 -0.15 25 -0.14 26 0.54 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.82 8 -0.82 9 -0.82 > 2 > 13 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 11 14 17 19 22 23 rings 6 12 15 18 21 25 26 rings 6 13 16 20 24 27 28 rings 6 2 10 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 38 > 006BB2DD00000001 > 88.3148 > 66.102 > 10165383 225 18126876844012683641 10319926 262 18270107029430943256 10411042 1 17690573295818650974 1100329 8 18122074366844469759 11370993 70 18265902354361819660 11578080 2 17486514847004512944 11640471 11 17749116582096748404 11725454 13 17273383193862209608 12160290 23 18271513295347400407 12553582 1 18048878790619092967 12716301 132 18342451577974168002 12788726 201 18044383944208496082 13009979 54 17824517864304404866 13140716 1 18050297156697860003 138480 1 17111575484752447119 13965767 371 17896319104376609428 14022347 108 18049165767269457839 14790565 3 18193865771663301205 14955137 171 17686086158880177059 15230672 131 18264780857767685654 16752209 62 18264201585772442047 16945 1 18338529623918396500 19591789 44 18266475204077779535 20600515 1 17909814776283066643 20642791 178 17686920318626591654 22149856 69 17905899077045999905 23366157 5 17610915482356192797 23419403 2 17346048886428597816 23526113 38 17703800184682647492 23557571 272 18127700533341824812 23559900 14 17542786404915948317 3052486 1 18336824315769743279 350125 39 17977114452584259389 394222 165 17749968664927292520 5265222 85 18339938073646437630 57527295 17 17130159606510885684 6442390 28 18340776948645483153 7364860 26 17689720757478460229 7808743 9 18410016546121891684 81228 2 18127129895096133351 84936 182 17911518692672547761 9841814 1 17254266246814483755 9981440 41 18263933150252937305 > 533.12 6.21 5.36 1.74 1.98 4.44 -0.91 -3.99 0.57 -6.66 0.39 2.76 -0.55 0.04 > 1195.884 > 281 > 2 5 10 $$$$