40490668 -OEChem-04252406143D 55 55 0 1 0 0 0 0 0999 V2000 1.6373 -0.2321 2.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 4.0987 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 2.5513 -1.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -1.0294 1.9748 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7937 -0.7916 1.9655 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1579 -0.2554 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -1.8485 2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -1.0701 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -2.4435 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -1.2418 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -0.6431 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -1.9298 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -1.6986 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -1.0900 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -0.6950 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -2.1765 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.0079 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -1.5772 -3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.2742 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 2.1810 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 2.2246 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 3.1749 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 3.2258 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -1.9818 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.0996 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 0.6224 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 0.1760 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -2.6688 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -1.4309 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -1.5472 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -3.3479 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.8477 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -0.0386 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.0412 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -2.4627 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -2.3205 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -2.3673 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.4848 -3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -0.4192 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -0.0352 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -1.0028 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.8356 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -2.7973 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 -0.5835 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -0.9387 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.9747 -4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -2.3710 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 1.6886 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 1.9555 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 3.1913 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 1.2150 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 2.5094 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 2.8508 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 4.1880 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 4.1200 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 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 M END > 40490668 > 1.4 > 5 95 37 50 21 84 90 56 73 130 17 7 149 2 91 108 124 29 123 111 132 137 81 138 33 28 39 54 116 121 113 30 66 18 57 31 46 83 6 63 4 142 67 158 126 23 145 98 68 3 15 136 120 48 22 122 79 143 92 53 62 102 112 25 129 72 117 9 125 94 155 160 49 74 140 41 141 60 34 64 59 27 93 96 119 100 77 14 86 128 65 58 153 156 159 127 87 52 82 154 101 97 75 69 99 135 55 114 115 109 8 103 16 105 148 133 40 131 152 35 80 88 144 139 13 1 150 43 24 71 76 78 12 19 89 70 157 118 32 104 26 151 42 106 44 10 45 85 20 161 61 147 36 11 51 47 38 107 134 110 146 > 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6AC00000005 > 13.2687 > 35.58 > 12104220 1 17823129022637171906 13615921 28 18260835928971036964 20600515 1 17900290552807071708 20905425 154 17903662991445544457 23419403 2 17679856291736978822 35225 105 17758650288253715852 3524813 1 17559400145279559734 3797600 57 16160809320598128305 445580 8 17464283550592840489 550186 7 17977680705942472934 58250162 1 17467931670001592945 > 455.72 5.64 4.13 3.64 0.22 4.1 -0.33 -0.56 0.94 -0.77 -2.84 -0.04 -2.8 -0.65 > 870.098 > 278.5 > 2 5 10 $$$$