4297558 -OEChem-05062411493D 58 60 0 1 0 0 0 0 0999 V2000 -0.9954 -1.5392 0.1094 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -2.6859 -1.5410 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.3019 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 3.3261 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 0.5264 0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -1.8242 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -0.4139 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -1.3672 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -0.0678 -0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2251 -0.5593 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.2751 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -1.1360 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 1.8410 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5001 -1.8746 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -0.5586 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 0.7903 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2478 0.5285 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -0.8021 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 1.0111 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8632 -2.5192 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -0.1694 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 2.3006 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.4395 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 3.5522 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 3.3516 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -0.4321 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -0.7156 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 -0.0461 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9482 -0.7912 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -1.8629 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7582 0.1080 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 1.1585 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 2.0480 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -1.9746 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -1.5342 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 2.6655 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 2.2539 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -1.6925 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 -2.6439 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 1.4090 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 0.8505 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2755 0.1652 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 0.0595 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -1.6718 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3492 -1.0136 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 -2.7607 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -1.8823 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9221 -3.4569 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 0.3888 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 3.9114 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 4.2840 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.1161 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 2.6144 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 2.9658 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 4.2914 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 0.8652 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -0.5743 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0353 -2.6971 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 23 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 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 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 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 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 4297558 > 1 > 1 25 33 8 52 61 22 30 23 26 13 42 62 36 60 57 63 28 18 59 66 49 29 45 35 15 48 34 19 2 47 12 56 20 43 53 24 7 40 55 65 46 27 58 11 68 54 64 51 41 67 32 31 5 44 10 16 21 17 37 14 38 9 39 4 50 3 6 > 27 1 -0.08 12 0.18 13 0.18 15 -0.14 16 -0.18 19 -0.09 2 -0.38 21 0.1 22 0.81 23 0.5 24 0.28 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 4 -0.57 49 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.28 7 -0.49 8 -0.49 > 10.8 > 11 1 2 acceptor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 10 17 18 hydrophobe 5 1 15 16 19 21 rings 5 6 27 28 29 30 rings 6 9 11 12 13 15 16 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0041935600000001 > 81.3565 > 55.918 > 10 15 18341885304533945402 10050765 1 18046349901090331763 11135609 99 18267866263119677279 11578080 2 12678642784207099041 11963148 33 18411692162919372126 12166972 35 18341895207774007600 12977781 61 17097794605590107216 13383668 362 18124864918612915568 13402501 40 18272086063997103858 14040221 8 17458062630468264133 14068700 675 18409731746877280692 14117953 113 18413392012263675790 14394314 77 18338518535030217563 14955137 171 18342455962883017896 15849732 13 18201997733248372559 15927050 60 17766558337154279932 16087824 20 18267020554300375957 18336668 15 18187087226073528540 18608769 82 18131063844500119162 18681886 176 18411692210405631339 19611394 137 18261967335132059210 20028762 73 18413672404819339854 20642791 13 18269844103246819793 20721686 56 18261957448222494081 20771845 171 17678744668148980229 21033648 29 17845354675114048186 21267235 1 18410014329464358778 21792934 111 18412256233663409929 22224240 67 17846493734225814950 23559900 14 18337668736795668625 24771293 8 18202289086581071120 25019877 29 17489867120771687910 3004659 81 18113334223796945160 3178227 256 18261968400753050595 335352 9 18408882937069752743 3383291 50 18334013916979432771 4340502 62 14620799305693449612 4461854 278 17988931119171802223 59521660 218 17895760715847014388 59682541 35 17988637527790928154 9962374 69 18338510962676157991 > 591.65 21.54 3.47 1.04 3.67 2.84 -0.05 -14.38 3.59 1.37 -1.34 0.15 -0.05 -0.79 > 1222.542 > 343.4 > 2 5 10 $$$$