6450275 -OEChem-10221921563D 50 52 0 1 0 0 0 0 0999 V2000 0.2237 -0.9162 0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -2.2926 -1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -4.6504 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -4.2743 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -1.9177 2.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 0.7097 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 0.1916 -0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 1.2458 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 1.6119 -0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 3.4852 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 3.5699 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -2.2754 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0123 -3.4354 -0.6197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2620 -0.9303 -0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1538 -3.3098 0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7730 -1.9106 0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8675 -1.7234 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 1.5105 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.0796 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 2.1462 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 2.2311 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 4.1068 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 2.3351 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 1.3749 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 1.1325 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.0962 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 1.8092 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -2.4360 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -3.5022 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -0.7097 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -3.5373 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -1.7379 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -2.4285 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -0.7028 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -2.1700 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -4.6936 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -4.0853 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.8471 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -1.7855 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.6096 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 5.1827 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 3.0604 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 2.9041 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 0.8208 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -0.6867 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 -0.3792 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 2.4540 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 1.0572 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 2.4214 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8746 0.0089 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 6450275 > 0.8 > 1 84 146 159 89 22 37 93 20 47 30 13 63 177 59 79 78 112 43 128 155 57 156 24 189 129 14 44 99 55 147 90 137 12 176 135 54 70 6 140 51 95 98 170 166 45 35 191 83 149 16 180 85 116 185 39 97 144 158 153 11 86 32 175 40 133 163 119 162 10 188 171 183 72 131 169 173 28 27 174 19 68 139 34 103 142 81 60 69 178 164 64 58 114 101 179 148 8 73 117 167 152 50 5 41 65 96 184 168 66 157 48 160 62 76 74 143 130 124 181 67 120 80 104 33 134 18 106 31 115 29 126 141 82 87 17 15 109 107 21 102 110 100 71 186 161 23 190 75 172 187 2 36 56 105 127 145 182 88 53 42 52 121 113 49 123 132 91 136 61 118 3 4 25 138 151 26 77 7 94 111 165 154 9 38 46 122 150 125 92 108 > 36 1 -0.56 10 -0.57 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 -0.15 19 0.04 2 -0.68 20 0.48 21 0.41 22 0.47 23 0.51 24 -0.29 25 -0.28 26 0.42 27 0.14 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.15 44 0.15 5 -0.68 50 0.4 6 -0.68 7 0.05 8 -0.57 9 -0.87 > 7.2 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 donor 3 10 11 22 cation 3 7 8 19 cation 3 9 11 21 cation 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 10 11 18 20 21 22 rings > 27 > 5 > 0 > 1 > 0 > 0 > 1 > 3 > 00626C6300000001 > 62.8694 > 96.682 > 10411042 1 17907293248170722599 1100329 8 18339071688010606336 11370993 70 18339076120295673065 114674 6 18335701585902186455 12553582 1 17112966371336003269 12788726 201 16392945628626395693 13140716 1 18338791346894978824 13402501 40 18335139799600351621 1361 2 18339353176088295517 13692114 37 17982147209704854589 138480 1 18123184602493718581 14787075 74 18045793277507634782 16728300 4 17318696142744171922 19930381 70 18338795585868846573 20028762 73 18272076236500118279 21197605 99 18193278727090632899 2748010 2 18338254712095026806 6443956 14 18193840327759925677 653340 110 17404573867182280625 6992083 37 17041776850265151434 9777508 108 17836354226672410481 > 495.53 7.81 6.14 1.15 11.38 2.92 0.49 -4.53 -1.32 -4.24 0.17 0.68 0.6 1.41 > 1047.567 > 274.8 > 2 5 10 $$$$