70697553 -OEChem-04232405073D 45 47 0 1 0 0 0 0 0999 V2000 3.3540 0.6224 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -2.0564 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -1.6599 0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 3.0426 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 0.9877 1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 0.0684 0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.4549 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 0.4532 -0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -2.0248 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -1.6943 0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -0.7472 -0.9244 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5373 -0.3990 0.3922 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6864 -0.5521 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6391 0.6617 0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7499 1.9826 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 -0.7023 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 1.3558 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.1760 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -0.3643 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -0.0497 -0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7244 0.9383 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 -0.2576 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -2.4312 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 1.1951 -2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.0421 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -1.2519 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 -0.4392 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 0.6191 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 2.1150 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 2.0473 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 -2.2312 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -1.4737 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.1768 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -1.0081 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 1.4514 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 3.8731 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 1.9029 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7486 0.5461 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 -0.6413 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -0.9614 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -3.4916 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 1.6926 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 1.8426 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 0.2587 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 0.8188 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 16 2 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 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 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 70697553 > 0.8 > 1 111 153 35 59 45 117 134 101 112 161 149 116 144 114 170 65 121 69 140 166 135 124 31 99 172 7 165 104 143 89 133 74 148 97 96 123 126 145 132 50 40 137 125 10 156 150 106 70 80 118 147 159 24 54 119 171 129 107 33 66 75 23 164 169 86 138 167 84 100 162 168 92 34 43 81 163 44 58 25 108 109 57 157 62 120 105 30 14 155 47 39 173 51 67 158 160 15 103 79 27 29 98 83 136 63 90 61 95 128 4 110 68 32 60 113 152 78 64 115 142 77 56 18 72 6 52 130 71 76 55 16 26 154 82 151 8 139 88 141 127 49 93 20 19 91 3 41 146 46 48 9 53 122 17 22 12 38 36 42 28 13 21 87 85 73 131 102 37 94 2 11 5 > 29 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 22 0.28 23 0.47 3 -0.68 31 0.4 32 0.4 33 0.15 35 0.4 36 0.4 4 -0.68 41 0.15 45 0.4 5 -0.68 6 0.05 7 -0.57 8 -0.87 9 -0.57 > 7 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 cation 1 8 donor 3 6 7 17 cation 3 6 9 16 cation 3 9 10 23 cation 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 9 10 16 18 19 23 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0436C25100000001 > 54.3164 > 91.971 > 10014705 185 18335416911085208519 10366900 7 17489592289898049032 10906281 52 18270136702494717152 12236239 1 17775286041738768057 12403259 118 16805041835265726021 12403259 415 18260266339525748445 12788726 201 18272369728763967120 12969540 114 18335405860334946415 13675066 3 17968100840953660859 14790565 3 18339651044596868649 15081414 286 18409737287031801092 15099037 51 18408321086248267871 15183329 4 18272933804019483095 15196674 1 18338236067457469562 15375358 24 18412828014401576062 1601671 61 17749104444524035517 17844677 252 18334017168380139517 17980427 23 17752483433104225508 200 152 16988843869222672242 20645477 56 18260547852724420765 20645477 70 17988929946586863278 21033648 29 18187352251694760173 21859007 373 17678154041610705396 220451 1 15698287711465132103 23081809 10 17561363980726846281 23402539 116 17418093196485983769 23536379 177 16487256534972386027 23559900 14 18412829097244953078 2916195 48 18260826037972609741 293599 30 18260263049448742471 3004659 81 18333449825197114874 335352 9 18409446969276142686 34797466 226 14476675368436772201 34934 24 18337386140779589978 4340502 62 16225766307029708041 495365 180 17632003252346986106 5104073 3 18336547226355855218 5283173 99 18335414626105189253 542803 24 17632863027157976217 633830 44 18200881673617824967 7495541 125 15141254272783104157 9709674 26 18271534113344567230 > 439.66 14.02 2.26 1.28 5.1 0.04 0.29 5.23 1.03 -1.95 0.04 1.79 0.32 1.63 > 930.071 > 243 > 2 5 10 $$$$