221493 -OEChem-05062423283D 69 72 0 1 0 0 0 0 0999 V2000 -0.3172 -1.7887 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 2.1741 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -1.1584 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -1.1438 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 0.9117 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -0.0179 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0922 1.0482 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2311 1.0707 0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9101 -0.3361 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2789 -0.3863 1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2842 0.2970 -0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 -1.4136 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9318 -1.4897 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 0.7504 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9284 2.3261 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 2.2013 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3379 1.8420 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.1370 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.7515 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.1791 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -0.3370 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7888 0.4569 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -0.2018 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -2.0152 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9026 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 0.1046 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -1.8617 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -0.5432 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 -0.1517 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.7994 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.2744 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.5010 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -0.0217 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.1924 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -2.4465 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -1.5099 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.8043 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.0382 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.8329 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.1712 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 2.2443 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 2.2057 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 2.4407 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.8735 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -2.5832 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.7764 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.6148 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 0.1598 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 1.1298 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 0.0058 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 0.4873 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 1.2363 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -0.1557 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 0.7148 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -1.0402 3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -2.9746 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 -2.1258 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -0.8946 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.6821 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.1937 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.1475 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.2718 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -2.2626 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -2.1806 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -2.3708 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -2.0212 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -0.1828 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.6299 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7737 -0.8982 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 221493 > 0.8 > 1 4 3 5 2 > 14 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > 6.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > 29 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0003613500000001 > 106.2225 > 71.226 > 10366900 7 17895196575686069992 11796584 16 16415199030849086814 11961588 58 16226056595611579716 11963148 33 18187356645573515859 12011746 2 18113620075413583910 12166972 35 18201721755983028537 12236239 1 17917991698541009401 12422481 6 18201997708090225679 12778500 126 16343711993241539339 12788726 201 18115016416600448905 13533116 47 17632576071956041680 13782708 43 16988554736910091263 14341114 176 18335416868193518821 14955137 171 18337114570445869781 15131766 46 14546732985331130162 15142383 8 14692570996332018114 15183329 4 18341607118932302023 15475509 8 18271255931974354061 15840311 113 18202845479122303609 17349148 13 17917993879798826797 17492 54 17895208688348328494 18335252 98 15502665897007232593 18608769 82 18041563645127293970 19319366 153 17095515185047515146 21150785 3 15430042071571178351 21267235 1 18408604742677909690 21781051 124 17896336851339367883 221357 26 18411135814572231924 23522609 53 18193302756794876837 23559900 14 18339919415569829964 23569943 247 17773880796616812159 3004659 81 18411697698935764436 350125 39 18410575050688852237 4093350 32 17561084730859654076 4340502 62 16298376976817527080 46194498 28 17530681030775157812 465052 167 18408039602375829755 5104073 3 18264754506834880993 59755656 215 18410575054756895079 > 567.46 14.81 2.26 1.58 18.37 0.59 -0.31 -4.41 1.73 -1.43 0.31 -1.33 -0.24 0.39 > 1190.714 > 316.7 > 2 5 10 $$$$