447715 -OEChem-05052418553D 74 77 0 1 0 0 0 0 0999 V2000 -1.5149 -1.8338 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 1.4723 -3.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -0.1720 -2.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5637 -0.9120 -0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.6093 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 0.7621 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5934 -0.6891 0.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4388 0.4332 1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9907 0.9491 0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8221 -0.3059 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8373 0.0161 0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7005 -1.7807 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5781 1.9524 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 1.7710 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.6525 0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3703 -1.9587 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.5211 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 2.2357 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.1876 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 0.4512 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 1.1500 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 0.6902 1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9247 2.1375 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 0.9982 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9925 -2.8709 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 0.1355 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.2109 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -2.8272 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 0.2900 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -0.3347 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -0.6695 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.7599 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -0.5790 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -0.2528 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 0.2324 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -2.7195 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 2.1092 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 2.8793 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.8293 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 2.6327 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -1.6714 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -2.7626 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.3328 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -1.8362 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -2.0014 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 2.4276 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 3.1188 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.0814 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -1.0836 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -0.4550 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 1.3011 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 0.5361 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 0.3270 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 2.0751 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 1.2219 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.4657 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 1.9663 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 3.0928 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 0.6549 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -3.7797 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -2.9740 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -2.6751 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.6462 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -0.9216 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 2.5099 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 2.6532 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 2.6719 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -2.6625 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 -2.0512 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -3.7824 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 2.1859 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -0.2164 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 1.3498 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6259 -0.5721 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 62 1 0 0 0 0 2 24 1 0 0 0 0 2 71 1 0 0 0 0 3 30 1 0 0 0 0 3 74 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 25 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 447715 > 0.8 > 3 5 1 4 2 > 11 1 -0.68 12 0.28 2 -0.68 24 0.28 29 0.06 3 -0.65 30 0.66 4 -0.57 62 0.4 71 0.4 74 0.5 > 7.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 30 anion 5 7 8 11 16 17 rings 6 5 6 7 8 13 14 rings 6 5 6 9 10 12 15 rings 6 9 10 18 19 23 24 rings > 30 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0006D4E300000003 > 110.0862 > 66.131 > 10498660 4 18336254700117009553 10670039 82 18187367632104003124 11135926 11 18338521829128228218 11578080 2 17677603169084214751 12011746 2 18201148888849568653 12236239 1 17676198079270475226 12616971 3 15195294165502623346 12788726 201 17560233597296569521 12954195 1 17987528030786026216 13540713 4 18198330952179955265 13690498 29 18335705009055126743 13782708 43 16702302339337552718 14790565 3 18051406267857994681 14931854 50 18269819966184861397 15064981 194 18333456439494743589 15183329 4 18412548678909195134 17980427 23 15719397222090299999 19377110 9 10303804402690981488 19958102 18 18273215271002429830 20567600 247 15985101882502024590 20775438 99 15620536949240052789 21267235 1 18341621467869814667 21279426 13 18413105078678923928 21637258 2 15482665759049471876 21709351 56 18260829323627911540 22122407 14 15864085251814401668 22182313 1 18273219707413814343 22393880 68 18410569613222929698 23081809 10 16950274122918327202 23559900 14 18272363200893640448 23569914 152 17053580708942959716 23569943 247 15984550979473504774 255183 451 17615409594866218683 2747138 104 17970354930222636811 350125 39 18337389461174146209 4058900 60 17822855269088805666 4258327 124 17385443211721176029 46194498 28 18128263474805103052 497634 4 17240759635783903207 5104073 3 18340194250289777347 59755656 215 18342174419787762374 59755656 520 18271257036339949923 6608658 132 17894911776553145164 7237137 82 18261109703382511679 > 593.91 15.35 2.69 2.01 20.73 0.71 0.98 1.31 9.82 -3.78 -0.24 0.58 -0.59 1.89 > 1238.417 > 335 > 2 5 10 $$$$