40490662 -OEChem-05102418053D 55 55 0 1 0 0 0 0 0999 V2000 -1.3350 -1.9455 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -0.5253 -3.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -2.1650 -1.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -1.2008 2.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3377 -2.0886 2.2569 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4052 0.2647 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -1.5143 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.0092 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -2.5286 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 1.3092 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -2.5755 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 0.9411 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -1.6238 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 0.1235 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 2.0162 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -1.0387 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 1.0212 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 2.9625 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 -0.2443 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 0.1418 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 3.9155 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 4.8367 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -1.0912 -2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -1.5162 3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -3.0091 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 0.5490 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 0.6599 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -1.0411 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -0.7143 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 1.3145 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 -3.3059 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 1.8577 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -3.3988 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 0.3972 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 1.8759 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -0.8493 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -2.1925 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 0.6850 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 -0.7979 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 1.4712 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 2.6111 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.6135 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 1.5762 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.4337 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 3.5380 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 2.3735 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 0.6737 -3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -0.7978 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 0.4979 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 3.3412 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 4.5196 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 5.4473 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 5.5103 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 4.2619 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -1.0785 -3.1564 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 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 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 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 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 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 40490662 > 1.4 > 1 77 109 91 85 118 45 14 122 54 114 162 36 123 19 126 8 89 16 2 156 49 87 103 134 4 42 48 57 46 59 30 21 137 68 93 31 82 121 23 163 157 112 37 104 70 95 29 56 141 41 35 120 101 133 144 6 148 5 69 142 143 98 17 75 161 64 83 153 26 55 81 28 27 65 152 147 149 76 52 158 130 71 15 7 80 92 53 140 129 10 62 136 20 155 73 12 43 72 131 113 84 78 119 22 128 74 100 105 44 151 32 117 127 50 67 154 34 110 66 11 138 102 39 79 97 116 63 13 58 108 150 107 159 88 18 61 90 99 38 47 135 106 145 25 96 33 3 124 51 146 94 160 115 60 24 125 9 132 40 139 86 111 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 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 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6A600000001 > 14.7089 > 35.58 > 12156800 1 15172706090542361812 12539773 59 17772495420149060537 13422730 73 18044069453675756597 14251764 3 17387666500782489596 18981168 100 17458343035196484970 238 59 18122897900568416160 35225 105 17329458522669438013 3524813 1 17386307397036389026 574716 61 18343862208184514051 6438718 38 17329702124861922232 > 455.72 6.69 4.6 3.22 1.67 6.11 -1.13 -0.3 -2.6 2.46 1.57 -3.12 -2.03 -0.86 > 870.423 > 278.3 > 2 5 10 $$$$