54694555 -OEChem-10101914543D 60 64 0 1 0 0 0 0 0999 V2000 0.4073 4.1610 -1.2516 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.3630 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 3.1510 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 0.4727 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -0.0511 1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -0.0854 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 1.7884 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 1.8387 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 2.9366 -0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2332 1.9683 -1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3248 0.8453 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 1.8827 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 4.3724 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 3.0637 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 0.6542 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 0.8054 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 0.9057 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -0.6936 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 -0.2948 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7763 -0.4205 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -1.9123 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0493 -0.3219 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 -1.3795 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6999 -1.0843 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -3.1825 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 0.4949 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -1.7630 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -1.4339 2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 -2.4914 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 -0.8328 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -4.3035 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 0.7464 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 -2.8837 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -2.5186 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -4.1540 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 0.0826 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 3.3262 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 2.0447 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 2.5290 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 4.9855 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 4.9266 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 1.8126 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5407 1.0287 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 2.2890 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -0.8902 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 0.5165 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0809 -1.3711 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 -3.3148 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 -1.7973 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 1.0175 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -0.7849 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 -1.4553 3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 -3.3363 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 -1.3491 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -5.2924 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -2.7677 -3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9239 1.4574 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3451 -3.3845 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5663 0.2782 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -5.0267 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 44 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 48 1 0 0 0 0 26 32 2 0 0 0 0 26 50 1 0 0 0 0 27 33 2 0 0 0 0 27 51 1 0 0 0 0 28 34 2 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 53 1 0 0 0 0 30 36 2 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 58 1 0 0 0 0 35 60 1 0 0 0 0 36 59 1 0 0 0 0 M END > 54694555 > 1.4 > 1 57 69 74 25 33 82 68 49 55 24 52 70 50 76 79 17 51 20 65 77 35 28 19 36 48 64 88 2 72 27 11 41 37 86 23 45 56 39 73 40 38 58 32 91 3 6 43 29 18 15 80 78 47 22 66 83 12 31 5 14 26 71 67 8 84 30 87 63 62 4 89 90 61 75 16 44 85 53 46 81 13 21 60 10 9 42 34 59 54 7 > 53 1 -0.45 10 0.28 11 0.58 12 0.12 13 0.37 14 -0.06 15 0.71 16 0.57 17 0.2 18 0.57 19 -0.14 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 39 0.37 4 -0.43 44 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.39 8 -0.65 9 0.44 > 9.6 > 10 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 donor 4 7 9 10 11 rings 6 1 7 9 12 13 14 rings 6 19 22 23 28 29 34 rings 6 20 24 26 30 32 36 rings 6 21 25 27 31 33 35 rings > 36 > 0 > 2 > 0 > 0 > 0 > 1 > 20 > 0342929B00000001 > 101.7915 > 51.007 > 10254770 206 18411693288136681522 10622 236 18335979878587991638 10930396 42 18058991939773196674 11331351 85 18334568070971868828 12107183 9 18339930414801694751 12373685 5 17773299339374108580 12422481 6 17704354394778899438 13004483 165 18411140255336749132 13636023 51 17773583005164261088 13782708 43 17459478930008911123 14117953 113 18412827954113772375 14394314 77 18338234985320883424 14705955 166 16845295973491432296 15001296 14 18261387906090339754 15320294 125 18408036304242328454 15684393 108 17458072551953818078 16628084 112 17968091963546521090 16728300 4 18115581548096498018 19841028 212 17603862279127038482 208703 8 18041556941474798442 23559900 14 18269275840688353089 32027 91 18341606079223714265 3383291 50 18343868814309056207 340366 18 18267595791674625013 463206 1 18261392308136484162 5080951 261 18191005851645761668 5085150 59 18272086050584726887 9896288 288 18054509110402486625 > 705.4 19.51 5.3 1.71 16.88 0.82 0.03 -12.59 6.35 -1.21 -1.43 1.14 -0.82 -2.77 > 1526.757 > 386.3 > 2 5 10 $$$$