3179325 -OEChem-04232406283D 62 65 0 0 0 0 0 0 0999 V2000 -8.7608 1.4202 1.2191 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 4.0627 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 5.8013 1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -2.3214 -1.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 0.7064 -1.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 0.0200 -0.9002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 -2.8906 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 -1.0647 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -0.2996 0.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -1.8359 -1.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 -1.5725 -1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -5.4648 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 -5.3071 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -4.1706 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 1.0015 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.8042 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -6.5806 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -5.7405 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 2.3001 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -2.0614 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -0.0239 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 2.4902 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 3.3145 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 3.7001 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -1.0587 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 4.6929 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 4.5306 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 5.3953 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.6519 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -0.1176 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 0.8228 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 -0.5382 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 1.3425 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -0.0185 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5739 0.9217 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 -4.5311 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -6.2458 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -5.1433 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -4.3240 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -4.1416 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 0.5724 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 1.1837 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.2730 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.0958 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -6.6529 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -6.3870 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -7.5511 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -5.9435 3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -4.8807 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -6.6086 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -2.5881 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.7253 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 3.1685 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -0.8455 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -2.0645 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 5.3156 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 6.0992 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 5.4379 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 1.1734 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 -1.2695 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 2.0746 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4087 -0.3456 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 29 2 0 0 0 0 10 11 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 M END > 3179325 > 1.4 > 1 123 141 53 65 58 129 81 64 103 35 31 117 139 94 135 113 34 93 96 136 111 142 127 107 47 132 10 140 12 59 16 30 89 61 66 62 72 134 109 122 57 48 60 70 38 114 124 133 98 68 37 73 52 21 54 44 115 45 25 120 100 82 110 22 32 97 105 41 75 63 126 125 84 40 46 121 79 51 43 67 55 26 92 17 116 130 95 143 50 29 99 83 11 78 77 85 88 5 144 76 49 24 19 131 74 106 108 102 8 104 80 20 137 56 138 27 28 4 69 90 118 128 14 23 33 119 71 13 101 6 18 9 39 42 7 112 36 91 3 87 2 86 15 > 39 1 -0.19 10 -0.42 11 -0.23 14 0.3 15 0.44 16 0.36 19 -0.14 2 -0.36 20 0.57 21 0.57 22 -0.15 23 -0.15 24 0.08 25 0.32 26 0.08 27 -0.15 28 0.56 29 0.46 3 -0.36 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.57 5 -0.57 51 0.37 52 0.15 53 0.15 56 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.73 8 0.58 9 -0.71 > 12.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 12 17 18 hydrophobe 3 9 11 29 cation 5 2 3 24 26 28 rings 5 8 9 10 11 29 rings 6 19 22 23 24 26 27 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0030833D00000001 > 69.7525 > 55.977 > 11093857 5 17831877006955263550 11399510 152 18044405862122642217 13008946 170 18408604768632460333 13692114 37 17830735718133736870 13835254 42 17834110849891155002 13955234 65 18409450297248101274 14739800 52 17988360485399905833 14910700 183 18336814378186540354 15347590 135 18190452771970506426 16096371 109 18409451409839836489 16758388 162 18193562160820519777 19301679 30 17688592662828661047 20715895 44 18128823129870788209 23845131 108 18121214552814446558 376196 1 17771917300961596956 6058803 2 18129930295720954823 6371380 46 18197224861659632044 6697151 62 18121196715820769079 6700243 42 11777205058017989899 79837 15 17688307211207106214 9896288 288 17400075770304016152 9981440 41 17978227493232157443 > 659.65 16.98 10.68 1.74 49.61 4.81 0.26 -3.16 7.06 -29.4 7.45 -0.92 0.48 -1.23 > 1407.582 > 367.3 > 2 5 10 $$$$