6885082 -OEChem-04182414193D 37 38 0 0 0 0 0 0 0999 V2000 0.2266 0.7863 -0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.8075 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -1.5376 0.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 0.2724 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 -0.1294 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 0.4735 0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 0.8749 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 1.3052 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 0.4820 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -0.8183 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.6686 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -0.3218 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 1.4884 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -0.1108 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -1.1156 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 0.0695 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 1.2660 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -0.7245 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 1.1912 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 -0.4201 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 -0.3503 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -2.5421 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 2.3999 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 0.9631 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 2.6019 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -0.9438 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 2.5082 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 -2.1330 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 1.8984 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 -1.6617 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 1.9942 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -1.4675 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -2.7869 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -1.9766 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -3.4725 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1422 -1.8120 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 0.6226 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 36 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 19 2 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 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 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 6885082 > 0.8 > 1 37 11 20 24 38 18 32 16 28 25 27 41 4 35 30 17 22 39 19 46 12 10 47 3 49 13 23 40 36 45 14 29 34 48 9 7 8 43 42 5 26 44 31 21 2 33 6 15 > 32 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.3 21 0.63 22 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.06 36 0.5 37 0.4 4 -0.57 5 -0.34 6 -0.51 7 -0.14 8 0.42 9 0.08 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 anion 1 6 acceptor 3 3 4 21 anion 6 7 11 12 16 17 18 rings 6 9 10 13 14 15 19 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00690EDA00000001 > 78.9869 > 45.735 > 10 15 18411128174548307176 10447042 23 18412539890831257287 106641 1 15985100847304109813 10835480 77 18340200770541235901 11315181 36 18259989283981065329 11646440 116 17632578262526610696 11719270 70 18411697665140957198 11796584 16 16660369190325540922 12236239 1 16702306723829313457 12516196 113 18202284701435649961 12596602 18 16558755594251696131 12838862 33 18341033165209293207 13288520 33 18260267456470615293 13402501 40 18410013247438535747 14251764 18 18186522116215293280 14849402 71 16845001442363099288 14933364 13 10519985975980561880 15048467 5 12103846761264547224 15183329 4 10737278052351867861 15196674 1 18339083674884326463 17834072 8 11241970377986054460 19433438 38 18333732386499812829 19489759 90 17603586322655794497 200 152 18131633361864308681 20645477 70 18271248227082600015 20735858 18 18201717354041898122 21267235 1 18341058457765342668 21304304 249 18333732416559633738 21315763 129 18334012791682033341 21623969 137 18273218598905725814 22079108 93 17917422143017603152 22224240 67 18131345324151157010 23402539 116 17894909620742754021 23557571 272 17749388131472545053 23559900 14 18188771785630838857 26918003 58 18409732867467696905 2871803 45 18409454652671753263 29717793 49 14923946726298040782 3004659 81 17821728355390293536 33824 294 18411703162182001550 347723 3 12035448337555030884 351380 180 18334860519272639123 3545911 37 18131633383259835638 4325135 7 18131347514563236351 4463277 17 9079112259190313750 465052 167 18333733516155189898 474229 33 18341895194941521550 5104073 3 18199192784554145378 5283173 99 18188485771100543525 5486654 2 18272938241042453300 59682541 35 18131064982602714282 59755656 215 18409169887338975198 9709674 26 18337402543444316279 > 418.42 16.82 1.81 0.85 2.82 0.6 0 1.12 -2.62 -0.29 0.15 -0.07 0.09 0.81 > 892.596 > 233.7 > 2 5 10 $$$$