52395058 -OEChem-04262414093D 49 52 0 1 0 0 0 0 0999 V2000 -1.2561 -3.0804 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4799 1.5650 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -1.2857 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -0.5804 -0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -1.2246 0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 0.2807 1.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 0.5321 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -1.7391 0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5781 -0.6709 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 0.5016 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 1.0221 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -2.6592 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -1.9561 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 1.0529 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 -1.3034 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 2.1601 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 2.1851 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5133 2.7305 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -2.0831 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 0.0880 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -0.0799 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -1.4715 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 0.6997 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 0.8467 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -0.0816 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 0.4713 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 2.2620 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -0.8322 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 2.6505 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -2.3874 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 -1.1984 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -0.3431 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -2.1014 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -3.0923 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 -3.4795 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 0.6278 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 2.5913 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7360 2.6488 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0187 3.6111 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -3.1686 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 0.7328 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 -2.1428 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.7852 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 1.5478 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 2.9358 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0515 -1.4070 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4425 -0.7139 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1143 -1.4144 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 3.6095 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 52395058 > 0.8 > 1 16 31 54 59 60 17 52 50 3 10 34 7 30 58 36 51 14 48 29 42 57 62 49 64 63 47 32 43 11 45 8 55 21 22 44 20 41 39 9 33 56 46 25 28 53 18 38 37 15 13 5 24 61 23 40 26 6 2 4 19 35 27 12 > 41 1 -0.57 10 -0.15 11 0.23 13 0.54 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.09 25 0.72 26 -0.04 27 -0.15 28 0.18 29 -0.01 3 -0.57 31 0.27 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 49 0.15 5 -0.73 6 -0.57 7 -0.55 8 0.48 9 0.01 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 4 6 9 cation 5 2 24 26 27 29 rings 5 4 6 9 10 11 rings 6 10 11 14 16 17 18 rings 6 15 19 20 21 22 23 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 031F7C3200000001 > 59.3795 > 55.929 > 10 15 17894347765567980597 10066227 112 18411417336761934192 10076449 9 8502367849903347566 10209105 3 18268432327525917758 10280341 67 17915169351542266416 10835480 77 18410575093253026515 11297750 10 17463970160089115430 11315181 36 18130790071100831689 11386260 185 15195276569596612568 11421887 103 18263070038580756933 11475781 23 18201730552344576108 11497681 19 10447937161351555328 11578821 258 18266177434771627628 125118 31 18335704983743992388 12522641 126 15410350845221135716 13248334 5 18052539876498397863 1361 4 9222964663972060444 13673619 4 9007051366876452503 13782708 43 10375876251235118158 14251757 52 18408600366681352256 14347424 109 18261949657779651210 15198563 99 13973686071531685891 15276724 80 18335413518019126444 15289351 153 18342172242086310770 15439362 3 18270122297349214183 15461852 350 17917989520945286951 15510800 12 11383821702165470637 1577012 14 18411132532948484627 16989713 51 17202192118430974639 16994733 274 18261108630005016304 17093844 174 18259986015510641603 1754908 1 13190340197201228764 1768 4 18341341016255733689 17780758 139 12540689315671375071 20105231 36 12757147953528272176 2026 5 10447658989052539788 20691028 202 18339639061769870932 21033648 144 18334007260565814815 21130935 74 18187927326736705522 21150785 3 14261352466378537570 21298829 104 18412548682803703433 21307412 95 12175320498308600349 22288116 15 17131824409413469551 23522609 53 17096667567859413110 23569943 247 9796929534161529236 23576562 1 17631157766143785077 2835820 83 9150586017562185649 2838139 119 18271525389996437237 306946 40 16916773125197573984 3633792 109 18202007586536507778 393628 179 18201145612006417433 393628 194 18341619196602839273 406291 66 9583523109621280996 4073 2 18260833721405949834 4144715 1 17825959392524893330 4169191 19 18411982447047014633 437795 83 17917716782032653497 44802255 64 17489871570268148687 4516262 110 18265046931043874309 504843 32 18059856216085278575 54039377 194 9223227455756027113 5470011 282 11887666286537198194 5718773 13 9151170948207473381 6009941 240 18113622304412115706 6086070 43 17346309453483614242 6327066 14 18413669098121504055 6328613 192 18412545431196507736 636775 72 18410011031521085517 636775 8 8574439750968046584 9896288 288 11963930582452302711 9980921 7 18186796990339084189 999808 66 9799687113169986849 > 559.27 29.21 3.08 0.94 17.08 0.06 -0.07 -24.64 0.5 -1.89 -0.28 -1.82 0.04 0.53 > 1229.94 > 302.9 > 2 5 10 $$$$