10985061 -OEChem-04192408313D 90 94 0 0 0 0 0 0 0999 V2000 -1.5517 -2.2508 0.6810 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.6217 2.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 3.4649 -1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 2.7182 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 0.6768 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 1.5285 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 0.2348 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -1.3790 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -0.8064 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 -2.2458 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3846 -3.7003 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0963 -2.0815 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8221 -4.2031 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5326 -2.5868 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5835 -4.0299 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -1.7836 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -1.5150 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -1.0782 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 0.1812 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -0.9883 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 1.3779 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 2.0636 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 1.8531 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.2585 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.5478 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 -1.7016 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 3.0141 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 3.2242 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -2.7571 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 3.6996 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -2.4639 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 0.4345 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -1.6582 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 -3.8223 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 3.9123 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 -3.7924 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 1.5922 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 4.9436 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5936 -2.7261 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 2.1083 3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 4.2001 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 5.0448 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 3.6986 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1174 -4.9184 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 2.7026 -3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 -1.6112 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 -4.3480 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -3.8040 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1102 -1.0261 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 -2.6308 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8211 -5.2604 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3386 -3.6553 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0290 -2.5119 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0902 -1.9447 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6266 -4.3367 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1526 -4.6906 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -2.5248 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -0.8601 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 -0.7401 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -2.4063 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -2.3847 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 1.2813 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 3.7517 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -3.0769 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 0.6400 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 0.2995 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0744 -0.8314 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -4.6535 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 -2.7100 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 5.3628 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 4.7327 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 5.7100 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 5.2275 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 4.0870 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 3.5604 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 5.9985 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 4.8190 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 5.1677 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 4.6593 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 3.2207 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 3.0872 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 1.9522 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 3.1731 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.5623 4.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8052 -5.0751 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -5.8586 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7028 -4.7049 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 2.6930 -3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 1.6945 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 3.2043 -3.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 27 1 0 0 0 0 3 45 1 0 0 0 0 4 35 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 37 2 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 61 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 38 1 0 0 0 0 31 64 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 39 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 0 0 0 0 35 43 1 0 0 0 0 36 39 1 0 0 0 0 36 44 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 69 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 M END > 10985061 > 1.4 > 2 10 18 26 15 24 3 25 13 12 23 5 20 21 7 9 22 6 16 17 8 11 14 19 4 1 27 > 41 1 -0.08 17 0.18 18 -0.14 19 0.17 2 -0.36 20 0.44 21 0.05 22 0.08 23 -0.15 24 -0.24 25 0.71 26 -0.15 27 0.08 28 -0.15 3 -0.36 30 -0.14 31 -0.15 32 0.32 33 -0.15 34 -0.15 35 0.28 36 -0.14 37 0.66 38 0.14 39 -0.15 4 -0.43 40 0.28 44 0.14 45 0.28 5 -0.57 6 -0.57 61 0.37 62 0.15 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 -0.49 9 0.05 > 14.2 > 12 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 4 35 41 42 43 hydrophobe 5 1 7 18 19 20 rings 5 9 24 26 29 31 rings 6 10 11 12 13 14 15 rings 6 21 22 23 27 28 30 rings 6 26 29 33 34 36 39 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00A79E6500000002 > 118.044 > 60.99 > 10050765 1 18410294709356498608 11297750 10 18201709692189540473 12758862 56 18043818576969638554 13617811 41 18122060064202947777 14118638 360 18340774835758859652 14340393 91 18410005534131284291 15064981 194 18201168641895345609 15276724 80 18339644542221604095 15347591 1 18411699872194523376 16628084 112 18342174518409285591 21049683 271 18126005116840153131 22311459 1 18122064470707316712 23522609 53 17843152356921903897 23576562 1 18409173178032471364 3552219 110 18057902406071542835 4144715 1 18188503457870002218 6086070 43 18263639576933472402 9555976 147 17845386465438463409 9962374 69 18411414042945005194 > 885.64 26.67 8.33 1.91 1.8 3.6 0.32 -23.52 -9.26 2.05 -0.9 -2.83 1.94 -3.65 > 1885.341 > 501.2 > 2 5 10 $$$$