61336 -OEChem-04242418453D 59 64 0 0 0 0 0 0 0999 V2000 6.6761 -1.0235 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0184 1.3829 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.2787 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -0.4392 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 0.3453 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 0.6235 -0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 0.0498 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 0.4736 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -0.8134 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 1.5620 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2434 -0.2740 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 0.0816 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 0.6745 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -1.8862 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 2.8419 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 -0.4204 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.9650 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.6928 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 3.0420 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -0.2972 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -1.3955 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 -1.1971 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 0.9780 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 0.0936 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -2.6861 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 1.1731 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -2.2951 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -3.7656 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -3.5705 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 0.8755 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0960 2.1696 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5239 -0.1709 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4682 2.4199 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8961 0.0797 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3682 1.3750 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 -1.9663 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 2.1800 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9866 0.4801 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 -0.3025 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 -1.2509 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2613 0.3116 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 0.8458 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2037 -0.8850 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -2.8872 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 3.6965 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.1645 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -2.5436 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 4.0397 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 1.8271 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -2.8829 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 2.1715 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 -2.1870 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -4.7591 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -4.4118 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4017 2.9896 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1652 -1.1829 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8359 3.4285 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5970 -0.7339 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4366 1.5699 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 36 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 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 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 61336 > 0.8 > 1 12 6 14 15 11 5 2 13 4 3 10 8 9 7 > 47 1 -0.87 10 0.1 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.18 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.4 37 0.4 4 -0.18 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 7 0.74 9 0.1 > 4.6 > 11 1 1 cation 1 1 donor 1 2 cation 1 2 donor 3 7 11 12 hydrophobe 6 1 2 7 8 9 10 rings 6 20 21 22 23 24 26 rings 6 21 22 25 27 28 29 rings 6 30 31 32 33 34 35 rings 6 8 10 13 15 17 19 rings 6 8 9 13 14 16 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000EF9800000001 > 129.2461 > 55.976 > 10165383 225 18335699417676996637 10369192 42 18334289835238250125 10625338 86 16370721522348108541 10835480 77 18342739662716000464 11135609 187 18340486652496887307 12013929 2 18341895178890390866 12013929 29 17545591264186431629 12838862 33 18410564072409227627 13150687 139 18410295787678334455 13811026 1 18412544335768850497 14117953 113 18410860953771635828 15064981 194 18264507228846274377 15064986 266 18262804102536265927 15131766 46 14059294183286509302 15183329 4 18413110545602696688 15347591 1 18190745438987580072 15361156 5 17968387856902589084 15392192 104 14129063612766240497 16758388 162 18187917353447285698 18335252 98 9655578512866886469 19053607 189 17978221987697202624 20105231 36 10953736682331571448 20505436 4 17967245395480995691 20715895 44 18411139138433644811 21781055 127 17988642931160233723 21792934 111 18342452648581970504 21859007 373 18040991791828221637 23559900 14 18272088331507779834 23576562 1 18189895495589319853 24893992 56 18187645829989031585 249057 3 18410576201359870132 2851757 15 18410856586016482223 335352 9 18410577292440020492 354706 109 18198608003825790506 3633792 109 18342460301052947593 4073 2 18115312314530961762 4098825 35 18341889714979970535 4874694 18 18272367573386819990 6009941 240 17894355496830938843 6081469 158 18186237312417752820 99344 41 18411417306623661023 > 690.4 28.69 3.37 0.9 15.71 1.53 0.05 -14.87 -6.08 2 0.09 -0.33 0.01 0.98 > 1559.159 > 359.2 > 2 5 10 $$$$