9819350 -OEChem-10091914133D 44 46 0 0 0 0 0 0 0999 V2000 -1.3631 -1.2721 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 2.8375 0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 0.5501 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 0.9742 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 0.3834 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -0.0843 0.5321 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 -1.2558 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -1.7675 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9422 0.0602 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -0.4824 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.5553 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -0.2666 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 1.8303 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 1.0195 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 2.0604 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -0.9745 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 -0.5608 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -1.0989 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -0.2619 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -0.8000 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -0.3815 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 -0.4255 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -1.5459 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 0.3426 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3106 0.5640 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 -1.9904 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -1.0521 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -2.3270 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -2.3866 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 -0.1227 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 0.7449 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 1.2902 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 3.0496 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 3.6475 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 0.0610 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -0.8911 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -1.2691 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 0.5064 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.4151 -3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 -1.8778 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -0.7260 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -2.3955 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.1959 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 1.1261 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 44 1 0 0 0 0 5 25 2 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 M END > 9819350 > 0.8 > 2 9 3 6 7 8 1 5 4 10 > 31 1 -0.17 10 -0.14 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.14 18 -0.14 19 -0.15 2 -0.53 20 -0.15 21 0.12 22 0.14 23 0.14 24 0.63 25 0.72 3 -0.57 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 4 -0.65 43 0.37 44 0.5 5 -0.57 6 -0.55 8 0.14 9 0.14 > 5.6 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 25 anion 5 7 8 9 10 11 rings 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0095D4D600000002 > 80.3786 > 50.898 > 10 15 14490470929037572956 10165383 225 16988848280945298231 10366900 7 16701727247654114137 10411042 1 17982164836889954599 11089746 13 18186802508844388668 11315181 36 18040437732272044343 11524674 6 13695865943426163944 12107183 9 17688303491211469035 12107698 1 18343016730956135881 12236239 1 18113614573835044107 12403259 415 17060328634882197035 12507557 5 16081094783714231191 12553582 1 13901903363273275399 12633257 1 17458347472620063332 13140716 1 16154567522252786246 13533116 47 18187075132310429138 13631057 29 17896038909748448419 13782708 43 17060613417332340327 14251764 18 18186516614857799658 14341114 328 18261671489094055080 14739800 52 18339625786136567336 14747281 78 15911100249017734625 14787075 74 18187082857954293752 15183329 4 17775011154951823666 15348495 7 12973896939384426388 1577012 14 18260550005072969008 17980427 23 18259993669084341117 19427546 20 18409725158993093117 19489759 90 18411139147028912663 19784866 140 15123515778540723190 20511986 3 18041266670346945469 21033648 29 17060042740362942514 21267235 1 18271805787701611447 21641784 216 15841007640818544160 21792961 116 16917074325777471294 22224240 67 16805039644336617170 2297311 6 17917992798163368011 23402539 116 18412822516774872183 23536379 177 18343019974199639778 23557571 272 17988929955376802765 23559900 14 18060129960499721753 23569917 315 17458067070800609290 23569943 247 17388528316679548850 26918003 58 12901544641654127582 2838139 119 18343298171879225600 3472631 163 18339925892723943093 34797466 226 17775573069544008452 3633792 109 17531793676650404951 397830 11 12324539687351510476 4325135 7 18341894100036084525 474 4 17749115499384648645 54446538 1 18411135866043553428 59755656 520 17603861243112089410 7808743 9 18198342862514942801 9981440 41 18408613547635803731 > 480.16 15.49 1.8 1.6 15.97 0.82 -0.05 5.37 -1.46 -2.81 0.51 0.94 -0.53 -1.38 > 1050.298 > 262 > 2 5 10 $$$$