16194028 -OEChem-04242421553D 57 60 0 0 0 0 0 0 0999 V2000 5.1828 -2.3161 0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 -0.7040 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6747 2.0045 0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3548 -0.1604 0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 0.0634 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 1.0924 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 0.5339 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 1.2823 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 -0.9240 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 2.7871 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -1.2207 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.8220 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 0.2852 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.5269 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 3.5902 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -1.4240 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -1.3606 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 -0.6606 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 1.4579 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 -0.9750 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -1.1458 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.0824 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -0.6077 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 -0.4368 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 1.6817 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -0.2750 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3463 0.7344 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -1.3007 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7842 1.0552 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0535 0.3402 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6464 -0.9921 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 1.3639 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 0.6626 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 1.0620 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 0.9921 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 3.0403 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 3.1043 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -2.8824 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 3.3971 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 3.3319 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 4.6617 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 -1.5563 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -1.4419 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -1.5652 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 2.2083 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -1.0791 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -0.9501 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 0.1872 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 -1.5596 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 -1.1693 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 2.5931 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4164 0.9098 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -2.3420 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 1.8605 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3562 -1.8042 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3958 2.4143 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6182 2.2112 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 33 1 0 0 0 0 3 57 1 0 0 0 0 4 33 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 16194028 > 1 > 1 4 9 26 15 25 17 6 13 24 23 20 10 3 19 16 12 2 11 22 14 7 21 5 18 8 > 46 1 -0.57 11 0.62 12 -0.18 13 0.12 14 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.42 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.63 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.11 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 6 -0.51 7 0.37 8 0.06 9 0.03 > 8.2 > 11 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 3 4 33 anion 5 5 6 7 9 11 rings 6 13 18 19 24 25 27 rings 6 14 16 17 20 21 22 rings 6 26 28 29 30 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F719EC00000001 > 117.8495 > 55.882 > 10 15 14923945652145058991 10165383 225 17240201040995560538 106641 1 14345796049997085487 11135609 99 8286188462588934857 12664476 115 18259979376124321581 14040221 8 15339127844205107641 14118638 360 15697729116102627367 14251764 46 16805604772155039743 14294032 229 16557645031905014899 14359421 15 15937800820353447834 14849402 71 18261110798821192485 14933364 13 18408884023791677263 15065858 18 9295285024340720639 15183329 4 17632295666399892035 15198563 99 15051741850472049587 15247644 1 11959730477993871157 15439362 3 17980195611369422352 15690457 1 8502653705614694743 15706992 2 18187654600053682663 1577012 14 18343574149187060503 15840311 113 18408325514929620012 15849732 13 18059856194772893486 16087824 20 18411700963095780268 1754911 235 18202279208625736935 18608769 82 18187362151472480221 20505436 4 18412255142837292319 21057603 323 17980488863547183932 21792934 111 18341607128287205816 24771293 8 17748825207362696119 24893992 56 18113901602330855051 249057 3 18272368698335721527 3092352 35 18342736317285149711 335352 9 18410292535992062846 3633792 109 18131636681969039178 3711267 37 18340498802743680825 4073 2 18187368740385738667 4325135 7 10375872978348531077 44280117 145 18194120943928072791 5758199 1 17821446846649963275 5937810 71 18129948871744530145 59682541 35 12035449454214788606 6009941 240 17458350771059884698 6081469 158 17132117935978760768 6691757 9 15864073200331127067 67123 10 18411418419257411551 > 645.69 33.59 2.47 0.91 30.41 1.72 -0.13 10.32 2.7 -1.13 -0.18 0.03 -0.27 0.29 > 1407.912 > 350.1 > 2 5 10 $$$$