35596279 -OEChem-04232415123D 51 53 0 0 0 0 0 0 0999 V2000 -1.0332 -0.1861 -2.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -2.0714 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 1.2770 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -1.7935 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 0.9819 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -0.6830 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 1.9954 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 1.5397 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 3.3324 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 1.5229 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 3.3124 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 2.8670 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -0.0364 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -0.9672 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -2.0405 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 0.4277 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -2.3856 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.5814 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -3.0397 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -0.5338 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 1.8626 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -3.1336 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 -0.3680 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -2.5299 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 2.0285 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 0.9132 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -2.8733 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9779 2.1380 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 0.5464 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 2.2266 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 4.1216 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 3.5988 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 0.7353 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 1.2724 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 4.3140 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 2.6450 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 3.6245 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 2.7985 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 0.9971 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -1.3231 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 -2.7074 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -3.4056 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 2.7449 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -3.5839 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -1.1852 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 3.0260 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 -2.3532 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 1.0438 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -3.7986 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -2.8418 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -2.9238 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 35596279 > 1 > 5 30 64 14 44 82 11 39 62 36 74 78 35 22 66 32 46 24 37 80 75 50 52 47 28 9 86 29 81 60 85 84 58 48 49 38 40 16 71 77 51 21 79 18 43 45 8 53 83 42 72 73 4 13 56 34 27 33 69 31 23 76 59 68 3 55 61 1 63 6 17 67 25 7 2 41 57 26 70 54 12 15 20 19 65 10 > 32 1 -0.57 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.15 2 -0.28 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.28 3 -0.57 39 0.37 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 -0.54 7 0.3 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 17 19 22 24 rings 6 18 20 21 23 25 26 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 021F27F700000005 > 70.4582 > 45.676 > 1100329 8 18120369848564091866 11405975 8 18338514145463169898 11578080 2 17058682640775389647 12107183 9 18122059802394280122 12516196 113 18123188171638571307 12633257 1 18116417177814166570 12788726 201 18121236512491458517 12930653 34 18412547617388070230 13140716 1 18337108965228822322 13583140 156 17846490461470752498 140371 6 17970636409372851654 14178342 30 18334289894929954588 14713325 29 18413109467882461691 14790565 3 17978511927678938953 14866123 147 18191021205605439515 15338160 23 18341902942820398193 15775530 1 17986416419971886991 17492 89 18409445895392367770 17844677 252 18340209695524838124 19246450 95 17326592723564863600 19591789 44 17543065684873986422 20775438 99 16397707141515230311 21033648 144 18336817607500715748 21033648 29 17774426283595976896 21236236 1 18410572920332014031 23558518 356 18261120676723701219 23559900 14 18117266176045724716 23845131 108 18121227472472017561 25147074 1 17896052086301573412 283562 15 18335978770260004795 350125 39 18337391663975624860 3633792 109 18119230797942104061 392239 28 18342190938427623353 4073 2 18409167714981964810 469060 322 16515400794169694671 5104073 3 18336815460480947192 5171179 24 17701242875503540697 57527585 103 16878807017911344091 59755656 520 18337112250377481452 6004065 56 17689710183528239107 79837 15 18267029353790910937 9981440 41 17775001233234374855 > 522.21 12.41 4.56 1.13 13.92 0.4 0.13 -1.47 -2.7 -5.86 -1.39 -0.99 -0.21 -0.58 > 1113.583 > 286.2 > 2 5 10 $$$$