70024944 -OEChem-04262406413D 71 74 0 1 0 0 0 0 0999 V2000 -2.1109 2.0321 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 0.4893 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 2.4850 -3.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -3.4900 -0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -3.3862 0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -1.3582 1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -5.4470 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 1.2471 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 0.9658 0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7374 0.6141 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 2.7805 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 2.2914 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 0.6880 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 1.0316 -3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 3.1289 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 0.0467 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 2.0885 2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -1.3566 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -0.3096 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 1.1805 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 0.6721 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 3.4283 3.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -2.1471 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -0.0999 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.8147 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 0.6755 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -2.0439 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -1.4949 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.3222 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 3.2342 4.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -4.0365 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 2.6433 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 0.7525 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -6.1685 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 0.5872 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 -0.4802 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 0.9465 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 3.2027 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 3.3415 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 3.0808 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 2.8019 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.6426 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 0.6175 -3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 4.2143 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 2.8489 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 2.7274 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 1.5179 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 1.5092 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -0.7809 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 1.9585 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 4.0166 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 4.0076 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -1.6018 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 1.0586 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 -2.0833 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -0.7179 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 2.6734 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 2.6893 3.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 4.2041 4.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -1.9673 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.9250 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 3.5409 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 2.9665 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 1.9903 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 1.2415 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9149 1.4209 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 -0.1821 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -5.9464 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -5.9527 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -7.2445 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -5.9288 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 32 1 0 0 0 0 2 24 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 46 1 0 0 0 0 4 23 1 0 0 0 0 4 31 2 0 0 0 0 5 27 2 0 0 0 0 5 31 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 7 31 1 0 0 0 0 7 34 1 0 0 0 0 7 68 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 22 30 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 70024944 > 1 > 1 11 7 5 10 4 8 3 9 2 6 > 37 1 -0.36 13 -0.14 14 0.27 15 0.27 16 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 23 0.31 24 0.08 25 -0.15 26 -0.15 27 0.41 28 -0.15 29 -0.15 3 -0.9 31 0.72 32 0.28 33 0.28 34 0.37 4 -0.62 46 0.36 49 0.15 5 -0.62 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.9 60 0.4 61 0.4 68 0.4 7 -0.87 8 0.14 9 0.14 > 10.2 > 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 30 hydrophobe 1 6 donor 1 7 donor 4 4 5 7 31 cation 4 9 12 17 22 hydrophobe 6 13 19 20 25 26 29 rings 6 16 18 21 23 24 28 rings 6 3 8 10 11 14 15 rings 6 4 5 18 23 27 31 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 29 > 042C7EF000000001 > 196.237 > 66.007 > 10190108 129 18053696623497170353 10906281 52 17560529524379431193 10930396 42 15960883343172879376 10940486 97 18115022047755754750 1100329 8 18335692905388211407 12156800 1 15304314093360464519 12422481 6 17392168773365322336 12553582 1 16819682111304150847 12788726 201 17845395360722272177 131258 38 16755539884548045155 13140716 1 18042400403783356581 14028597 1 18059574625544402761 140371 6 18201441428089503456 14790565 3 18410851053998631529 16090146 7 18337690658160748906 16945 1 18261656151770972828 19319366 153 18341604915888541711 20600515 1 18200310051756746161 20739085 24 18046642100468031251 21033648 29 18267560499258804496 23558518 356 17917436380497099424 23559900 14 18269545195736508432 3380486 77 18410298029429996125 340366 18 17968366952726807373 35225 105 17765763230795284817 463206 1 16458824620457401402 469060 322 18263654978702858313 7226269 152 18202555202760253233 81228 2 17559701527799426769 > 663.06 6.7 6.22 2.89 1.71 11.01 -1.07 -2.4 -0.49 -1.4 -2.5 -1.02 -4.39 -2.52 > 1432.422 > 359.7 > 2 5 10 $$$$