6323481 -OEChem-04252410313D 49 48 0 1 0 0 0 0 0999 V2000 -1.2434 -2.9429 -0.3646 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9628 0.7538 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -1.8406 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 0.0785 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -2.1204 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -3.2755 -1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -4.1491 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 2.0365 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -1.5369 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -0.2913 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 1.6634 0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.4823 -1.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -0.2378 0.9218 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1670 -1.2415 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.9083 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 2.7888 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 1.8459 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 4.0273 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 -0.9620 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -0.3833 -0.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0146 4.9829 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -0.3758 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 0.7869 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 0.4654 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 0.3535 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.2303 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.7394 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -2.0251 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -1.3673 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -1.6764 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 3.0873 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 2.2472 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 4.5492 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 3.7303 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -0.2312 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -1.2626 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -1.1734 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 5.3258 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 4.5008 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 5.8614 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 1.5172 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 1.2500 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 -0.0582 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 0.8185 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -3.8928 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 -0.3765 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.1095 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 1.2155 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.2395 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 6 45 1 0 0 0 0 8 17 2 0 0 0 0 9 22 2 0 0 0 0 10 24 1 0 0 0 0 10 49 1 0 0 0 0 11 24 2 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 6323481 > 1.2 > 1 40 28 75 99 56 72 38 66 36 77 85 57 50 111 67 114 84 106 32 64 24 26 79 73 102 62 8 93 53 2 58 35 12 98 80 76 59 108 90 34 33 22 29 86 30 42 18 45 17 11 89 94 37 7 44 105 25 87 104 107 46 82 19 60 15 70 48 55 9 14 113 61 112 31 69 54 43 41 115 97 20 88 21 3 10 4 101 27 71 96 81 95 6 16 39 74 63 116 92 52 13 103 47 110 109 91 23 49 51 5 65 100 68 78 83 > 26 1 1.51 10 -0.65 11 -0.57 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.06 17 0.66 19 0.28 2 -0.43 20 0.33 22 0.66 23 0.06 24 0.66 3 -0.55 4 -0.43 43 0.36 44 0.36 45 0.5 49 0.5 5 -0.55 6 -0.77 7 -0.7 8 -0.57 9 -0.57 > 15 > 11 1 10 acceptor 1 11 acceptor 1 12 cation 1 12 donor 1 21 hydrophobe 1 25 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 24 anion > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00607D1900000001 > 4.6159 > 55.892 > 10382601 240 18053397500357947859 10940486 97 18126566962443965934 11014199 57 18051127300397898899 12788726 201 18261104154685945504 14251757 5 18409445916708331726 14790565 3 18339367366053989288 14840074 17 18337119972808035201 15575132 122 18261957319257573548 19958102 18 18270687455184305470 20600515 1 18271260403183197252 21285901 2 18131634443937715614 23402539 116 18343584031990619626 484989 97 18122332739577899455 59755656 520 16805605893658729402 7226269 152 18260267460533110248 > 454.66 11.43 5.1 1.32 18.8 3.88 -0.02 -0.66 -1.35 -3.84 -2.02 -1.23 0.04 -0.29 > 866.612 > 278.7 > 2 5 10 $$$$