73265206 -OEChem-04262416083D 85 86 0 1 0 0 0 0 0999 V2000 1.1579 -3.5555 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -4.8182 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 0.6110 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 -1.2923 2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 0.9185 -2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 2.8493 0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 4.5651 1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 0.1543 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 0.2565 -0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 2.7945 -0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 1.9932 -1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 -2.8688 0.6911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1157 -1.7574 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -2.1745 -0.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3760 -3.8925 -0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3302 -3.2908 -1.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8100 -1.0728 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -2.5859 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -2.4623 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 0.3352 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -4.3972 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -1.1987 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -0.5590 -0.2555 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0544 0.8681 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 1.1880 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -2.8311 2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -0.1739 1.2273 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1660 -0.3588 -2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 2.3586 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 2.2485 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 2.8611 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 0.2179 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 0.5108 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.4190 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 3.7599 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 0.8514 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 -0.8702 3.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 3.7485 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 2.6505 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -0.6251 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 5.0224 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 -1.3972 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -2.3898 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -1.0143 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 -1.2271 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -3.0494 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -4.4928 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -2.6869 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.0740 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -1.3758 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 -1.8292 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -2.7401 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -3.5337 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -2.9783 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -5.0495 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -5.0210 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 -3.9669 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -4.3128 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -1.3107 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -3.4288 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -2.6770 3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -1.8741 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 0.6523 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -0.1555 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -0.8233 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 0.5963 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -0.6182 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 3.7313 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -0.5871 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 2.2722 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 1.4055 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 0.6374 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 1.4672 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.3469 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 -0.2350 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -1.7599 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 2.6835 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 -0.8199 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 5.2950 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 5.8387 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 4.9359 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0241 2.3283 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 2.5377 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -2.2024 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 -1.2441 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 3 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 3 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 3 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 73265206 > 1 > 1 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 0 > 3 > 0 > 1 > 824 > 045DF03600000001 > 118.3009 > 71.055 > 11513181 2 18056481638815965374 12156800 1 17769062951131752130 12788726 201 18200588086744104157 13947930 73 17390252638157180450 14295345 954 18049724010102201046 14394314 77 18271528581274137945 15351339 4 18338507522565687393 15420108 30 18050843326340617648 19311894 1 18268989954595411678 20764821 26 17836101334681449080 35225 105 17540859325930409095 392239 28 18341335578093627508 4066623 53 17335886259720841463 4403749 210 18336540513939642872 463206 1 18270126845202160937 9896288 288 17983017748384962224 > 802.44 13.02 6.5 2.26 9.82 0.89 1.04 1.8 1.56 -1.83 0.52 -1.76 -1.47 -0.97 > 1641.171 > 458.2 > 2 5 10 $$$$