59215784 -OEChem-05062404133D 81 85 0 1 0 0 0 0 0999 V2000 -2.5046 -4.0436 -1.6624 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 1.8858 -2.6648 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -0.2786 -2.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 0.7053 -1.6469 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -1.7428 3.0687 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 -1.9901 2.6103 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -2.9720 1.3841 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -0.4088 2.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.3225 1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 -0.5240 -0.0022 N 0 0 1 0 0 0 0 0 0 0 0 0 4.8989 0.1629 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 1.8186 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 1.6101 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 0.4280 -1.0116 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4105 1.2931 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 1.1520 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -1.5771 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9412 -0.9765 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -0.9741 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5700 0.3072 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -0.5159 2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 0.5294 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.4667 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 -0.1172 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 1.1992 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 2.1207 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -1.1423 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 2.6722 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 2.1870 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -1.8913 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 1.4537 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 1.5464 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -1.3737 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 3.9350 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 3.1460 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -2.8715 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.4233 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.6463 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -1.6717 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -2.3540 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -3.1029 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -0.6002 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 0.6229 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 -0.5003 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1504 0.7293 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -1.8017 2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 -0.0891 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4329 1.7808 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 2.0743 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 1.8008 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 1.7947 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -2.3203 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -2.1074 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8480 -1.7142 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5437 -1.4127 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -1.7850 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0718 0.1186 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3108 0.7153 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 0.4485 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -1.2585 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -1.4865 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -0.1272 3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 3.1668 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 2.3597 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 1.2565 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 0.6242 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -0.8135 -2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 4.6248 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 3.7971 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 4.4754 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 4.0223 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 3.4335 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 2.3849 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 0.3300 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 2.5113 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -3.4653 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -2.3531 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -0.6543 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.8526 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -2.5367 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0181 -1.2985 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 59215784 > 1.2 > 1 6 24 5 12 15 8 21 10 31 16 3 18 30 17 26 23 2 22 29 28 7 14 4 20 19 27 25 13 11 9 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 18 0.27 19 0.37 2 -0.34 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 18 20 rings 6 10 11 14 16 17 19 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 03878FA800000001 > 167.0213 > 55.906 > 10119406 146 18129955481588169294 10462385 53 16917353610985227462 11007060 377 17917706911865088344 11135926 11 18261681385199644169 11146851 88 18409446990603266589 12106331 60 18411981343029507817 12539745 222 17385729144563242195 131258 38 17252311302540363051 13383668 90 16877664578238463771 13692115 27 17628630053220370174 13782708 43 17131275658500576652 13811026 1 18335145284321119842 14040222 275 16271940354585924152 14068700 675 17917703613536699681 14856354 85 18060700610838797580 15064986 266 18335143077452325897 15131766 46 16445622582753000884 15183329 4 18131067135003698430 15328829 1 18260272971329689964 21796203 349 18056787496269047297 23569943 247 16628290801568709966 23576562 1 18188767378619704964 3383291 50 17918272052483939414 392239 28 16917351424203606993 4403749 210 18341333305998496912 44802255 64 16950556663395242535 4625314 4 17603588509289903652 57527358 35 16951424289522475485 57527452 28 17489582382078449469 6009941 240 17603586330744757627 6086070 43 17703220827965068626 6691757 9 17632300094580135974 70634741 139 17822300118637478320 9896288 288 17845103874087046089 > 864.08 21.4 3.66 2.5 42 0.29 -0.57 -0.48 5.34 -4.83 -0.2 -3.77 0.75 0.24 > 1880.054 > 474.6 > 2 5 10 $$$$