54680690 -OEChem-04262415203D 53 56 0 1 0 0 0 0 0999 V2000 4.5587 -3.2201 1.2030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.9692 -2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -1.4748 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 2.0015 -2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 2.5685 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 2.4752 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -1.3452 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 2.3725 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.8072 3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -1.2757 -1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 1.4603 2.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -0.9737 -0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5594 0.5649 -1.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4637 -1.5094 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -1.0897 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9458 -1.4865 -0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0271 0.4017 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.0622 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -1.6258 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0985 1.2383 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 -0.7865 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 0.6172 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.9175 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 1.1124 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 0.4269 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 -1.8410 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -1.8666 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -1.5808 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.3529 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 1.0775 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -0.9220 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 0.4068 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -1.3917 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -2.6063 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -1.1748 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -1.5472 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -2.5569 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -2.6990 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 1.9396 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -2.8745 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7149 -1.2288 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 -1.8447 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -1.3035 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 -2.9128 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -1.8426 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.5313 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 2.8992 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 2.8414 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -1.4256 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 0.9071 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 1.0718 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 1.9449 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 2.6271 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 19 1 0 0 0 0 3 46 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 47 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 21 2 0 0 0 0 8 30 1 0 0 0 0 8 53 1 0 0 0 0 9 29 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 54680690 > 0.8 > 1 3 4 2 > 39 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.42 2 -0.68 20 -0.06 21 0.49 22 0.03 23 -0.14 24 0.05 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.4 47 0.45 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 23 25 28 30 31 32 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 03425C7200000001 > 102.8934 > 81.338 > 10165383 225 14763806207623531061 10928967 22 18115873997300699586 11007060 377 18113899420772525752 11135609 201 16055450964535652850 11552529 35 18271240650745114834 11578080 2 18126536103442015157 12107183 9 17908987608679301274 12166972 35 18192706963642436823 12236239 1 18342173414406998511 12422481 6 18263936435971217584 12596602 18 17989204871970166376 12633257 1 18271813358795095904 12714826 92 15068633686021274089 12788726 201 17846220007528076063 13140716 1 18116149965774960470 13224815 77 17749104470404543790 13544653 18 17967249789115701910 13583140 156 17822287921299498958 13726171 33 16629700559784546776 13782708 43 15864647166637895947 14068700 675 17773860069288380727 14294032 229 17346330259001060945 14341114 328 18272944812179288816 14739800 52 17630880711231819528 14849402 71 18198619021103103408 15163728 17 15983158955135032081 15361156 5 17604714348650577212 17349148 13 18342449387261623278 17980427 23 18343591745942027877 19377110 9 18272080630778961642 200 152 18337661005754140335 20511986 3 18412259524314928593 20739085 24 18188788175341370540 21033648 29 16732975461887337782 21033650 10 17344938341282876994 23557571 272 16486986115014499079 23559900 14 17095513028482724006 25147074 1 18342463668006672749 3633792 109 18335972117713956823 392239 28 17822013129476524298 4015057 19 17458899439867615549 460360 51 18189338978984925830 5104073 3 18187635861501812896 5283173 99 16661746830855066119 57527295 17 16734361912392286671 7808743 9 17489319533578667321 9849439 229 16698106456737177497 > 603.5 11.83 2.8 2.2 7.91 0.05 -0.51 3.09 -2.59 0.53 -0.22 -3.29 -0.55 -3.49 > 1328.939 > 323.1 > 2 5 10 $$$$