21150216 -OEChem-04242412343D 46 47 0 1 0 0 0 0 0999 V2000 0.5918 0.5793 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 1.3917 1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.5779 1.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -0.4461 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.6643 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 0.8293 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -0.5915 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 0.7572 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 -0.6169 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 0.9342 0.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0090 1.8569 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.0778 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -0.5577 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -1.6413 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.7786 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 3.3322 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.3287 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -1.1431 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -2.6848 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 -2.4993 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -3.2701 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 1.5479 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.0651 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 1.7901 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -0.6376 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -1.4856 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 0.8389 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 1.6363 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 0.1890 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -1.5468 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 1.5672 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -2.5037 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -1.5102 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -1.8952 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 0.7675 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 2.4360 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 2.0897 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 3.7547 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 3.9339 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 3.4644 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 2.2802 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -0.9065 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 -0.5792 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -3.2862 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -2.9564 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -4.3264 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 21150216 > 0.8 > 1 162 69 30 125 106 63 164 50 107 150 109 14 100 165 111 12 147 137 56 139 136 42 104 66 123 74 158 171 157 11 58 60 143 64 135 105 13 115 113 118 35 39 154 173 45 144 16 68 120 5 32 163 151 124 112 24 152 116 33 90 81 128 97 155 127 121 4 47 2 102 101 26 73 161 85 89 160 25 170 46 108 92 15 169 149 95 174 172 96 119 59 61 72 71 132 53 83 145 20 76 7 142 159 48 80 9 130 37 78 17 98 22 87 43 133 140 166 29 91 23 131 138 21 54 84 67 153 122 49 51 168 52 79 146 44 8 41 114 65 82 88 36 57 99 103 167 126 75 28 19 141 40 94 129 134 6 70 77 62 156 10 110 31 34 27 55 18 3 148 93 117 86 38 > 22 1 -0.43 10 0.48 12 0.66 13 -0.14 14 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 3 -0.57 4 -0.81 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.28 8 0.27 9 0.27 > 6.2 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 3 11 15 16 hydrophobe 6 13 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0142BA0800000001 > 46.2197 > 35.53 > 10366900 7 17203320062635831340 10616163 171 18408886226640771962 107951 10 17896043148369342787 11552529 35 16271358759520061606 11578080 2 18127402561148272025 12346177 29 18411410696621077910 12403814 3 18260559909056654745 12500047 106 18266731390498021584 12553582 1 18192992848917947179 12633257 1 16987459670199147171 12714826 92 18342178898747588098 12788726 201 18188195559959256011 13149001 5 18127946729220101129 13257819 37 18115583722003870221 13583140 156 18131337627801897124 13631057 29 18269558419887779486 13931106 250 18201139036221102135 14251751 93 18261396611556395398 15163728 17 17101144495502875525 16752209 62 18338498816308282279 1813 80 18048896365814815263 18186145 218 14345793804251299480 18785283 64 17254848472923858569 20291156 8 18267589198250946202 20602899 9 18270673165601134445 20645476 183 18189889825461965741 21731516 1 18195806499304969811 22907989 373 18408882962307021349 23419403 2 15191017147128583023 23557571 272 18265594641240454760 23559900 14 18201432555098221120 23598288 3 18042141945610290333 23728640 28 18263912268290664731 27216 239 7997974578483781799 3027735 51 18201145603569450583 4921388 177 18410859841274443718 559249 180 18189607246911106394 58051976 100 18333452019329181020 633830 44 16733276668634772780 81228 2 18120064412412943737 > 409.58 8.06 3.41 1.51 11.33 0.48 -0.15 2.51 1.43 -4.32 0.69 -0.32 -0.04 0.33 > 844.752 > 232.4 > 2 5 10 $$$$