101704474 -OEChem-12282219503D 76 79 0 1 0 0 0 0 0999 V2000 -1.8277 -3.0741 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0310 0.1570 -1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 0.5687 0.5972 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1919 -0.7534 0.2454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6918 -0.7182 0.5695 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9778 0.1784 0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3586 0.4695 -0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0763 1.6777 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -1.8104 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 0.5763 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5876 1.8071 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -1.2537 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.1137 0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4273 0.9602 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -1.9989 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -0.8031 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 1.5514 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 1.1054 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 -1.9575 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 0.4322 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0684 -0.8379 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0792 1.5317 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 2.3545 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 0.1206 -1.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8892 -0.1358 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -0.8092 -0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4114 0.0830 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 -1.3180 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5764 1.4295 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 -0.6466 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.9253 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -0.6331 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 0.0918 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 0.2198 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 1.4734 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.6498 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -2.7854 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -1.9482 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 2.2319 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 2.5433 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -1.2775 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -1.9002 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 1.4497 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 0.2682 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 0.9875 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 1.9619 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 1.3030 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 2.5810 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 2.1369 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 0.4945 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 1.1100 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -2.9136 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 1.1843 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -0.3579 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4377 -1.8486 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4929 -0.5889 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 1.9450 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 2.1925 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 2.8825 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 3.0761 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 2.1135 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 -0.2246 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.8699 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 0.6665 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 -1.6955 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3547 -0.7484 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 0.2911 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5065 -1.9193 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -0.4941 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -1.9602 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.3011 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 2.0238 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 2.0220 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 -0.7830 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 -1.6298 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 -0.0723 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 1 0 0 0 0 2 66 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 16 19 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 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 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 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 101704474 > 0.8 > 2 12 31 32 10 11 14 24 25 17 20 16 30 19 6 13 21 9 7 15 26 28 29 23 1 5 3 18 4 8 22 33 27 > 11 1 -0.57 10 0.14 15 0.49 16 -0.28 19 -0.14 2 -0.68 21 0.14 24 0.28 5 0.06 52 0.15 66 0.4 > 6.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 13 20 25 26 27 hydrophobe 5 3 4 6 9 12 rings 6 10 16 17 21 22 24 rings 6 3 4 5 7 8 11 rings 6 5 7 10 15 16 19 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 5 > 060FE31A00000002 > 95.2964 > 55.931 > 10050765 1 18120090839035278192 10076449 9 18412548725942741481 10299344 5 12175620681682115556 106641 1 9151169865664659918 10670039 82 18410008802211324497 11007060 377 18410581669064540584 11315181 36 18273498991809251281 11524674 6 17060620018765561758 11578080 2 16879894267270261927 11719270 70 18201718441112398566 12011746 2 18411976966958648371 12107698 1 16272207505360938497 12236239 1 17385719192611755753 12516196 113 17918276446615310552 12643181 29 18411417323977583930 12741549 16 14908179737576275091 13073987 5 10159714489817440461 13540713 4 18055625376797313915 13782708 43 17203610406034550766 13811026 1 18343585123519130366 14117953 113 18334571339794798957 14294032 229 17750510676730829188 14856354 85 15864076498338508691 14931854 50 18271515426110329285 15183329 4 18408886222635441994 15849732 13 17821449070814762116 16087824 20 18262796269117584341 18608769 82 18261681484253645083 18681886 176 18410004476788568768 19611394 137 17387147544975543321 19958102 18 18341622464861318566 21150785 3 18060416906668584182 21267235 1 18336550507895400555 21279426 13 18411136960911599504 21792961 116 18411141320293226226 22224240 67 12396300361373039225 23559900 14 18271804666155978368 23569943 247 17628649548525377870 23576562 1 17969509375383575692 249057 3 18335701662958637292 3004659 81 18334853935483653648 335352 9 18408881853962612053 3383291 50 17989487437357633583 350125 39 18334007272453255408 4073 2 17676490587670458242 4325135 7 18040151807820004566 437815 12 17917713500376744304 5265222 85 18337111275562421182 59755656 215 18410855434812344158 59755656 520 16443344294979175722 6328613 192 18333454265781991828 > 605.65 21.54 2.23 1.27 21.66 0.49 -0.08 -0.13 9.14 -0.78 0.07 0.23 -0.11 0.79 > 1260.954 > 344 > 2 5 10 $$$$