42608287 -OEChem-12272222103D 83 87 0 1 0 0 0 0 0999 V2000 -1.8864 -1.9517 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 3.0637 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 -0.6474 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8689 -0.0839 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7782 1.8935 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.5371 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9395 -0.5396 0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3428 -0.7837 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 0.8247 -0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6477 0.7815 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1414 0.7405 0.1592 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5986 -1.7624 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4868 -0.5334 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6475 -1.7279 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 1.9392 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -1.7699 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 2.0216 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 0.7724 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 1.8438 -0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0056 -0.2833 -0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1017 -1.7901 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8463 -0.4916 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1699 1.2381 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.8039 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.6847 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -1.1061 -1.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8766 2.0293 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 0.7999 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -0.4806 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -2.5286 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -0.3049 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 0.3346 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -0.1907 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 -1.5617 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7665 0.6723 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -1.7822 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.0226 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.1086 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 0.8182 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -2.6578 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -1.6385 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -2.6779 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 2.9032 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.7715 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -1.9033 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -2.6741 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 2.9255 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 2.1411 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 2.0791 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -0.4775 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.0130 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -2.6298 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9059 -0.3739 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 1.6911 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 1.4816 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 0.6587 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 0.0631 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 1.7811 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.1165 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -0.6956 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -1.6362 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -1.1732 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -2.8006 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9542 1.9855 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 2.9480 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 2.1215 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 0.8362 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -0.0823 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 1.6832 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 3.6569 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 -1.4100 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -1.1348 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 0.4714 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.5475 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -3.0591 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -3.1182 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 0.3389 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -1.2710 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 1.3389 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 -2.2482 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 -1.5302 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 -1.9863 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6699 0.4655 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 63 1 0 0 0 0 2 19 1 0 0 0 0 2 70 1 0 0 0 0 3 22 1 0 0 0 0 3 71 1 0 0 0 0 4 35 1 0 0 0 0 4 83 1 0 0 0 0 5 35 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 62 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 31 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 31 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 33 2 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 M END > 42608287 > 1 > 1 11 3 4 6 5 7 9 8 10 2 > 26 1 -0.68 10 0.09 12 0.38 14 0.09 19 0.28 2 -0.68 22 0.28 3 -0.68 31 0.14 32 -0.29 33 -0.12 34 0.14 35 0.71 36 0.1 37 0.1 4 -0.65 5 -0.57 6 -0.19 63 0.4 7 -0.19 70 0.4 71 0.4 79 0.15 8 -0.2 83 0.5 9 0.09 > 7.4 > 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 3 18 27 28 hydrophobe 3 4 5 35 anion 4 26 29 31 32 hydrophobe 5 11 13 19 20 23 rings 6 6 9 11 12 13 16 rings 6 7 10 14 18 21 22 rings 7 6 7 8 9 10 15 17 rings > 35 > 11 > 0 > 1 > 0 > 0 > 1 > 1 > 028A269F00000001 > 142.7375 > 86.439 > 10 15 18272650156264191222 10050765 1 18051976922902694494 10930396 42 18040983073862534856 11135926 11 18334569114543017719 11315181 36 18409450292894988425 11578080 2 16700599315911444123 11719270 70 18412546501292750214 12236239 1 17240488005029827895 12741549 16 17676203576465488437 12838862 33 18340190943460240604 13811026 1 18412266125489803662 13914758 101 16877941612176370124 14028597 1 17895188853698953472 14251764 18 18186240636801223166 14394314 77 18261111824875433392 15183329 4 18261685804409690509 15247644 1 16153431662411874131 15461852 350 17275378837304528165 15849732 13 17989771107172610020 18608769 82 18411138060919378859 21267235 1 18410866473664141851 23559900 14 18411698799196731889 23576562 1 11023239054153510242 24771293 8 18343308033055584928 335352 9 18409447011581932133 3383291 50 18334019427385654011 350125 39 18410578366767478213 4625314 4 17917711331961442414 5104073 3 18199475359311944130 59682541 35 18201435909103715026 6009941 240 18113058237656407891 7226269 152 18333727996948329560 > 690.94 24.25 2.35 1.21 39.66 0.38 -0.17 2.25 3.7 -0.85 0.3 -0.28 -0.25 0.39 > 1463.029 > 385.7 > 2 5 10 $$$$