11069972 -OEChem-04252416343D 52 55 0 0 0 0 0 0 0999 V2000 8.0364 1.4738 -2.6163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -1.3499 1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 2.8234 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 1.8605 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -1.0666 0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -0.4001 0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.7808 -0.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 -0.1496 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -2.3855 -1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -1.7854 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.4535 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -0.9184 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 0.3942 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 -1.4943 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -0.6752 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -0.6201 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -1.1199 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 0.7048 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -0.2604 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 1.5419 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -3.1469 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 1.0584 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 0.1837 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 0.6129 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 0.0815 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2496 0.9422 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 0.4107 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 3.8151 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9669 0.8411 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3633 1.8624 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 -2.7124 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -2.0582 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 0.1825 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -1.2454 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -0.0558 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -1.4980 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.8257 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 1.2381 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 1.1002 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -0.0054 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 -0.6214 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -4.1652 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 0.6915 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -0.2127 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8868 0.3398 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 3.5974 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 4.7829 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 3.8698 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 1.0962 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7627 0.8630 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 2.5531 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 2.2032 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 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 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 11069972 > 1 > 1 78 79 86 15 55 30 74 64 8 89 5 75 34 44 52 41 72 93 45 66 22 12 54 92 36 42 62 73 18 17 87 49 51 32 47 60 50 35 69 56 31 16 67 28 65 23 61 88 46 57 53 84 63 26 48 19 24 7 59 76 77 40 25 6 2 80 43 83 27 21 39 58 29 91 9 81 11 90 68 3 85 37 13 70 71 82 4 20 38 10 33 14 > 37 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 15 0.69 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.47 22 0.08 23 0.12 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.28 29 -0.15 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.55 9 -0.62 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 7 14 cation 3 7 9 21 cation 6 16 17 18 19 20 22 rings 6 23 24 25 26 27 29 rings 6 5 6 10 11 12 13 rings 6 7 9 14 16 17 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00A8EA1400000001 > 126.9891 > 50.909 > 10 15 13479134618833738510 10087517 78 18335416859345641380 10165383 225 18060140904461293353 10411042 1 17910102844884695407 10454371 7 18343589551066416524 106641 1 17095250224541297105 10670039 82 18341603824660678717 10906281 52 17895201021694951154 11273773 42 17968383433207333868 11315181 36 18187078507680008647 11646440 116 15430032163345572598 11991303 11 16486685995801288940 12120059 9 16271917208885717006 12236239 1 18187078455612880330 13690498 29 17987510597060571967 13757389 114 18343299301909169319 13782708 43 16987708185396589335 14461889 52 12035442840429714144 14849402 71 17603875549743026700 14856354 85 18340487880224921351 15183329 4 18343023294177399288 15276724 80 17603581950796072988 15419008 47 17418371419492288496 15419008 91 17417234542429577024 15575132 122 18262513672853417045 15685185 35 17459768088914599548 1577012 14 18334570235355077074 15876981 60 18337109081066086365 16992828 155 17968650498179410021 1768 4 15719680961173645772 17913733 40 15068617167608891384 20505436 4 18334572409363357947 20567600 75 17274826865583024814 20771845 165 18129670677605394847 21033648 29 17059474327290612330 21585481 151 9150636582285638132 21756936 100 18186803591202794331 21792961 116 17275110522535237070 22061861 79 16271928229433693786 22224240 67 15936412234347444233 23081809 10 18187357758180106178 23522609 53 18113910351364334020 23559900 14 17774712155865019459 23576562 1 16557884854062651361 24771293 8 18189329247254444108 328310 630 17458630055598005814 3610482 184 18261117387158443798 394071 54 16732702766704787470 4073 2 18260831514288755298 4098825 35 18340487769088339414 44249763 50 18130773586694648296 44555599 121 18041001774070890652 445580 204 18335138691846708680 445580 37 18412550920497144780 44880568 143 17917711348661575624 4516262 110 18113891633590526063 48014 12 18336267842986791821 5104073 3 16443626934899501208 5265222 85 17986952049759624854 5758199 1 17894348887034272234 5911458 16 18114188527500180204 6608658 132 18334851697700366381 7808743 9 18341324505878863713 > 576.74 23.55 2.94 1.6 31.69 0.79 -0.15 13.95 -4.91 -6.67 -0.53 2.77 -0.17 -3.6 > 1236.788 > 319.2 > 2 5 10 $$$$