93348 -OEChem-10101916303D 121123 0 0 0 0 0 0 0999 V2000 -0.7711 -1.5451 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 0.6476 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -0.7243 1.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -1.4972 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 3.9704 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 -5.3657 -0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 0.3244 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -4.2571 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -5.0185 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 0.6732 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 -0.4672 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -3.0498 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -3.7791 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 1.1096 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 0.0169 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -2.6020 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 0.1368 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -3.7609 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -4.7464 -2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 -4.7938 2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -6.1809 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.4470 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 1.9107 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 -1.9929 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -0.2377 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 0.3935 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -6.5273 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3694 -0.1087 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -0.6609 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -0.2859 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 1.3718 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 1.1516 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.7021 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 1.9033 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.6994 3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 3.2375 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 1.2633 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 3.9317 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.9575 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 5.3596 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 1.2553 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 3.2917 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 1.0426 5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 6.3809 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 5.5577 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 5.8463 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -0.2216 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 1.1746 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 1.9600 -2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -3.3138 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -2.2091 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -4.0391 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -3.4730 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 2.1011 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.2439 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.6540 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 0.9950 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -2.2623 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 -0.8296 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -3.0350 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -3.2723 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 -4.5731 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 -5.2170 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 -3.9080 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 -5.4640 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -3.9621 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -4.5631 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -5.6849 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -5.8847 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -6.4711 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -7.0712 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 -0.7253 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -1.3517 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -0.1136 -3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7577 1.6762 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.3090 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 2.7188 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -2.4036 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -2.5162 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -2.2739 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -0.7236 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 0.8313 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 -0.6487 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 -6.8723 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -7.3956 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -6.3274 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 0.6059 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 -1.0862 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0008 -0.1638 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 1.8490 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 2.1797 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 0.4535 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 1.8672 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 -0.0456 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.1683 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 2.2728 4.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 2.4179 3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 3.6751 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 0.2337 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.8002 5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 0.3471 5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 0.4868 4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 7.4097 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 6.2844 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 6.3040 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 6.5701 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 5.4313 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 4.8614 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 5.2783 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 5.8178 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 6.8918 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 -0.7183 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -0.2932 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -0.7949 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 2.1590 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 0.7023 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9145 0.5826 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0883 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 2.9454 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 1.3604 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 4.9012 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 42 1 0 0 0 0 5121 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 16 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 17 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 31 33 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 34 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 35 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 43 1 0 0 0 0 35 96 1 0 0 0 0 35 97 1 0 0 0 0 36 38 1 0 0 0 0 36 98 1 0 0 0 0 37 39 2 0 0 0 0 37 99 1 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 41 49 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 44105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 45108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 48115 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 49120 1 0 0 0 0 M END > 93348 > 1.4 > 1 11 61 8 76 77 16 23 37 35 64 92 91 32 51 50 41 27 69 43 68 7 84 60 22 63 47 80 19 75 28 74 82 25 40 62 39 78 17 57 89 2 42 65 48 21 83 34 59 58 72 53 30 14 38 18 54 12 52 88 67 56 13 9 31 49 46 24 87 66 71 93 5 55 10 20 3 36 79 26 81 86 73 45 85 90 6 15 29 4 33 70 44 > 30 1 -0.43 10 0.27 11 0.27 121 0.45 16 0.28 17 0.28 2 -0.43 26 0.12 27 0.27 28 0.27 29 0.66 3 -0.57 30 0.66 32 0.14 34 -0.14 36 -0.15 37 -0.15 38 -0.14 39 -0.14 4 -0.57 40 0.14 41 0.14 42 0.08 5 -0.53 6 -0.81 7 -0.81 8 0.27 9 0.27 98 0.15 99 0.15 > 15.4 > 16 1 3 acceptor 1 4 acceptor 1 43 hydrophobe 1 5 donor 1 6 cation 1 7 cation 3 10 22 23 hydrophobe 3 11 24 25 hydrophobe 3 8 18 19 hydrophobe 3 9 20 21 hydrophobe 4 40 44 45 46 hydrophobe 4 41 47 48 49 hydrophobe 5 26 31 32 33 35 hydrophobe 6 34 36 37 38 39 42 rings 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 49 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00016CA400000001 > 169.3663 > 81.203 > 10290309 65 18049721811706894677 10974685 15 18270377478044631896 10985338 8 17536021165451941284 11007060 377 18271524187068023177 11763715 3 17902820752901744780 11991303 11 18187081745668748791 12440610 7 18269284482774015342 12758862 11 18272368690014734544 13782708 43 17489574684426747964 13911987 19 18262507105985474781 14856354 85 18342455933055695749 15200665 1 18410852161862453827 15297060 5 18411983516794668681 15324884 4 17843104064093238481 15328829 1 17532072948314025152 15444296 8 18121232131905158439 15684970 41 18192703673623843121 15775530 1 18058716043642336553 15781502 13 18199174264908586977 15950262 2 15648437950506587749 16990350 14 17762620594534886517 19311894 1 18339355379337862175 19319366 153 17695338179596714081 21796203 349 18045532896011860625 22311459 1 18411418393218667108 22440779 20 18198354029228854610 244849 19 17630307847992225170 3610482 184 17968672596054321918 42626532 9 18193274328273846067 563151 40 18056490447867917505 563151 97 18121212078929570029 9896288 288 18269844112670606829 > 969.09 16.34 10.3 3.05 34.51 4.74 -3.29 -2.1 10.48 -22.55 -1.63 3.95 -0.69 -0.39 > 1987.383 > 563.6 > 2 5 10 $$$$