60157301 -OEChem-04192403073D 82 86 0 1 0 0 0 0 0999 V2000 4.0889 -2.1822 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -0.3480 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 1.6185 0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.4647 -2.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 3.0333 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -0.2624 2.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7172 0.0306 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0080 0.5087 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 0.8465 0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.6378 0.9849 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8657 0.2927 0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -1.2995 -0.5633 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7872 -0.8321 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.3777 0.8718 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7098 -2.5625 -0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3328 -1.6607 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -0.2077 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 -0.7632 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2979 -0.0511 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -1.9243 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -0.2610 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -0.0055 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.2046 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 0.6900 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -0.6596 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -3.6114 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -0.8992 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 2.1569 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -0.5711 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 2.7568 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 -1.0017 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 -0.3997 2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.2660 -3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 0.0366 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1909 0.6424 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 3.1028 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 3.6252 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 3.5614 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2603 0.2945 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1395 0.0149 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4631 -0.2901 -2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 -0.1937 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 -2.0262 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -3.0488 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -2.6838 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -1.6976 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.1143 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 0.9597 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 -0.5743 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 -2.7176 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 -2.3867 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 0.4828 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -0.0387 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 0.9233 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6035 -0.8554 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8836 -1.8686 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -3.2243 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -3.9704 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -4.4719 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -1.9347 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -0.2389 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 2.0674 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 2.8500 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -1.9772 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -1.1190 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 -0.0797 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 -1.3588 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 0.7088 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 1.0549 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -0.4968 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5350 -0.2971 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 0.9923 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 1.6218 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 0.7433 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 2.9913 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 3.9992 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 3.8350 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5495 0.9937 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5740 -0.7555 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5442 -0.3099 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0431 -1.2580 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0191 0.4619 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 30 1 0 0 0 0 5 38 1 0 0 0 0 6 29 2 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 39 2 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 15 26 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 30 36 2 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 37 38 2 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60157301 > 1.4 > 1 7 17 49 38 22 51 50 35 30 9 39 42 43 44 54 13 25 52 8 33 20 4 37 2 29 27 48 12 53 6 16 10 15 40 24 41 26 14 32 18 46 28 31 45 19 47 34 23 21 36 11 3 5 > 37 1 -0.56 10 -0.66 11 -0.66 12 0.2 14 0.42 15 0.28 17 -0.03 18 0.06 2 -0.43 21 -0.29 24 0.57 25 0.66 27 0.06 28 0.48 29 0.57 3 -0.57 30 -0.04 31 0.3 32 0.3 33 0.28 34 0.3 35 0.3 36 -0.15 37 -0.15 38 -0.01 39 0.78 4 -0.57 40 0.28 5 -0.28 52 0.15 6 -0.57 7 -0.43 75 0.15 76 0.15 77 0.15 8 -0.57 9 -0.47 > 14.4 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 13 19 20 22 23 rings 5 5 30 36 37 38 rings 6 1 12 14 15 17 21 rings 6 10 11 31 32 34 35 rings 6 9 12 16 17 18 24 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0395ED7500000001 > 95.3947 > 55.855 > 10162869 55 18272362088707964063 11115154 58 13767931195649321110 11135609 127 18339356478290697237 12107698 1 18334011679464533768 12664476 115 16950275192497098311 12741549 16 16950275197156413524 12857493 111 18260545602347317460 13751561 76 17967249819365622365 13811026 1 18040429976326369277 14040221 8 17458347390403950413 14117953 113 18341617010200052950 14400156 350 18408889572757555444 14400156 96 18272082804080184842 15183329 4 17489597771020344281 15347591 1 18189901005573470139 15399244 5 15719387331908998645 18365409 1 17346023575949596270 21781055 127 15068613839394565929 21792934 111 17821442465851769693 23559900 14 16443353112884429610 24771293 8 17775291534036712664 249057 25 17989215811547333649 3178227 256 18334013882724760314 4066623 53 17967816020161290093 4112364 45 18341049718013641764 4149490 64 18263088854841809147 57527452 28 16226048848076797410 9663363 56 18187639199023646442 > 781.86 26.76 3.15 2.26 73.29 2.48 1.08 -1.68 -0.98 -7.61 1.27 0.3 -0.01 -0.95 > 1662.07 > 433.1 > 2 5 10 $$$$