44416478 -OEChem-04192421373D 53 57 0 0 0 0 0 0 0999 V2000 7.3690 -1.1532 2.4612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 -2.1118 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -1.8191 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 0.1686 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 0.0227 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 2.1976 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 0.3865 -0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4582 -1.4114 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2926 -0.6729 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 -2.1443 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0866 -1.6626 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9820 -1.1638 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 0.7250 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -0.0993 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 2.0924 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 0.5119 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.8713 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 2.6845 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 1.0670 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 0.8925 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 1.9381 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -0.3218 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 0.5552 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 1.7695 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -0.4904 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -0.7506 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9464 -0.6323 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8713 -0.7988 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -0.3472 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2362 -0.6800 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7512 -0.2283 -1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6761 -0.3948 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8074 -0.0076 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2911 -0.3569 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8828 -2.8146 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3971 -2.4542 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1642 -1.8486 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9411 -0.8010 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -2.5361 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3967 0.8219 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -1.1596 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 2.7208 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 3.7479 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -0.9399 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 2.8917 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -1.1514 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 2.5925 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.4574 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 1.1967 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6798 -0.2207 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 -0.8070 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0939 -0.0076 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7389 -0.3027 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 26 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 44416478 > 1 > 1 7 5 10 8 3 14 4 9 13 2 6 12 11 > 50 1 -0.18 10 -0.2 11 0.09 12 0.63 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 0.23 18 -0.15 19 0.13 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 -0.09 9 -0.2 > 7.6 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 5 6 19 cation 5 5 6 16 17 19 rings 6 13 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BDDE00000001 > 93.9388 > 50.854 > 10 15 11671785970775277423 10076449 9 18060140942245586787 10162869 55 17676207979555123134 10299344 5 18187087222548245772 10533779 47 15769785624310135750 106641 1 17989202655956958312 11135609 99 18338800121454772151 11211813 128 18131354094274201630 11409948 35 11530746095997295392 11409948 41 16805874109950104138 11966995 178 17274544339184144752 12013929 94 18343867723550302174 12089408 11 18260269616770444008 12498461 61 17846774118080496542 12539745 222 17346605153998430825 12741549 16 16702304568895474897 13692114 37 18409441518915678354 14068700 675 18408326575127717428 14251764 18 18113341886693574664 14251920 17 18341895239104926596 14344974 52 13407082535281081775 150020 25 13912328984204416764 15064986 266 17894639167264242721 15183329 4 18186526480118421864 15198563 99 14707202159636635734 15419008 47 17346310450623279704 15461852 350 18409733941177943940 15510794 2 17489310750127576836 15690457 1 18413106169094156430 15979999 66 17821729442149370132 16120349 18 17313108571129224644 1754911 235 14129058131886524175 1818759 1 18341899597293698935 18335252 98 17988646272855824798 18681886 176 18411134740751585704 19302320 297 11959726088457893634 20105231 36 17489311863426407678 21130935 74 18129101109334385514 21267235 1 18413111671300911213 21792961 116 18260827117264629717 21927370 108 16988851561741462361 232437 2 18412829071549106358 23389318 12 17967256403571079020 23524908 199 13118270453043218328 23569943 247 17623022201165372902 23576562 1 14129920209575380367 23729398 52 18191596456656978293 3178227 256 15985104120000643468 335352 9 18259707813493981182 335507 130 18060136548784180516 3383291 50 18342175583540056251 397830 11 17130972305145115330 4339292 15 18201994444210577357 4461854 278 17989211468814158447 44802255 64 14345791670011133291 4760202 170 14273741793497147606 54039377 194 18412265047494892383 5470011 282 17313107487716180598 57303763 39 17130984429505645518 59521270 166 18333729088745463253 59682541 35 17346595279114190558 6081469 158 17167577193878740959 636775 8 18335708269372868163 67123 10 18411983564081273052 9953998 17 15841548596528921287 9962374 69 18410852204574788469 > 628.75 37.14 2.23 1.24 2.69 0.75 0.22 -24.88 -4.02 -4.4 0.21 2.1 -0.48 -1.97 > 1385.067 > 338.9 > 2 5 10 $$$$