3610114 -OEChem-04252423363D 38 41 0 0 0 0 0 0 0999 V2000 2.5918 -0.1378 2.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -3.3622 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 0.3342 0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 2.4587 0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -0.3405 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -1.6866 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -0.5583 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 0.4460 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -1.8223 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 1.8458 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 1.7191 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 -0.2133 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 -0.1232 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -2.7679 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 2.6522 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 0.0753 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 0.6970 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 2.0800 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -3.2528 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 0.0196 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.3844 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 0.2901 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 0.6549 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 0.6078 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -2.7438 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 2.1934 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.1913 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 3.7319 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 0.2575 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 2.7140 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -3.9030 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -2.3971 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -3.8075 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -0.2213 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.4292 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 0.2541 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 0.9024 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 0.8185 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 3610114 > 0.6 > 1 7 2 5 4 3 6 8 > 35 1 -0.57 10 0.18 11 0.4 12 0.57 13 -0.15 14 0.6 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.06 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 5 -0.2 6 -0.09 7 -0.24 8 0.05 9 -0.15 > 3 > 7 1 1 acceptor 1 2 acceptor 3 3 4 11 cation 5 3 5 6 7 9 rings 6 16 20 21 22 23 24 rings 6 3 4 5 8 10 11 rings 6 8 10 13 15 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0037160200000001 > 80.0501 > 35.649 > 10411042 1 17905324388086621835 10498660 4 18339642231033917648 10759866 29 18041556940709757907 11578080 2 17057228149963313531 11640471 11 17749398057099319436 12236239 1 17821726139793349736 12390115 104 18200040534438349881 12403814 3 17385434406647952093 12553582 1 18122054579208184891 12788726 201 18041840756692175715 13140716 1 18122892381930878915 13583140 156 16805330997991523945 14251757 5 18336833116464279095 14767858 380 18336531777869862975 14790565 3 18268151959595617585 15131766 46 16371297747934483676 15163728 17 18122071905533141621 15342168 16 16371020615275164526 15842332 3 17750213911859993906 16752209 62 18337663243232095906 17492 54 18262784221480188991 1813 80 17911247439623335334 19319366 153 17822004281305863603 19784866 240 13973969796422528604 20511986 3 17894619371068911796 20645477 70 16200146612872314456 20871999 31 18339078297406060286 21344244 181 17632298943607873047 21756936 100 17313967310868745008 22122407 14 16298677087832090901 22620623 9 18130502049855828087 23227448 37 18338236071694564316 23366157 5 17613999595514151755 23557571 272 18200311160131900642 23559900 14 18272655632669110604 25147074 1 17968923254488014482 255183 451 17405151115451576463 2748010 2 17980744254374382107 3472631 163 18261117387337980684 3759504 43 17967817149985049675 3886686 26 9796930589668371084 394222 165 17825101511362042035 474 4 17022910047166723952 56616090 284 17632017451160959912 58260988 647 16200442346829452607 7237137 82 18262237840904122575 7808743 9 18335138695978457280 9709674 26 18058440074887928520 > 472.21 10.28 3.09 1.48 7.74 2.11 0.15 -5 3.96 -4.84 0.32 1.75 0.24 -0.3 > 1062.874 > 248.9 > 2 5 10 $$$$