53814386 -OEChem-04262415163D 82 85 0 1 0 0 0 0 0999 V2000 3.7060 -1.9558 4.5347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -0.2560 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 0.1179 1.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 2.8344 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 5.3496 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 2.4570 -3.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8590 -1.1046 -1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3416 0.1194 0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -1.9527 -1.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -4.6651 -2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 1.0895 0.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 2.0966 0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7092 0.5942 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -0.2482 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5849 1.1618 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 0.5458 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 1.9261 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 2.9519 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6876 -0.2300 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 1.0884 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8903 3.2204 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 1.4562 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 0.8256 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 2.0747 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -0.7012 0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4331 1.0914 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -0.2654 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 4.1857 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 2.6815 -2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 1.7407 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0242 -0.3601 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -2.1905 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 1.4535 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -1.1876 2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 0.5157 3.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -0.7998 3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -2.7441 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -3.0039 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -4.1111 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -4.3708 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -4.9244 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -1.3647 -2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -5.1417 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2371 1.4497 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 -1.1442 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 -0.5914 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 1.8297 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 0.3412 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 -0.0930 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 1.3926 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 2.8093 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 2.2831 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8682 0.2700 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2874 -1.2304 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 3.5814 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 4.0707 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 1.1639 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.1007 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 2.5423 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -0.2040 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 4.3783 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 4.0326 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 3.5279 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 1.7827 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 1.6319 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 0.7989 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 1.8585 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 2.4722 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -2.2296 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 0.8334 4.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -2.5989 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 6.0856 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 2.2858 -4.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7422 -1.2092 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -5.0048 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -5.9901 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -0.5482 -2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -0.9645 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -2.1093 -3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -4.3257 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -5.9420 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -5.5429 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 72 1 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 31 1 0 0 0 0 7 74 1 0 0 0 0 8 31 2 0 0 0 0 9 37 1 0 0 0 0 9 42 1 0 0 0 0 10 39 1 0 0 0 0 10 43 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 53814386 > 1.4 > 1 6 18 12 7 23 11 20 10 15 22 19 13 21 2 8 14 17 5 16 4 24 3 9 > 47 1 -0.18 10 -0.36 11 -0.66 12 -0.48 16 0.3 17 0.3 19 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 29 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.57 40 -0.15 41 -0.15 42 0.28 43 0.28 5 -0.68 6 -0.68 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.4 73 0.4 74 0.5 75 0.15 76 0.15 8 -0.57 9 -0.36 > 14 > 17 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 41 rings 7 2 12 20 24 25 26 27 rings > 43 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0335247200000001 > 153.8053 > 86.357 > 10169797 241 17968105170855689113 11093857 51 18343869913751956470 11443803 9 18265048214638124904 12660671 118 18113616760252777960 13150687 139 18264503930686522708 13636023 20 17976832982446016958 13636023 51 17603577552285370097 13692114 37 18200019793481874058 15082195 135 18411987961938386783 15324884 4 17764279783957269412 15484559 13 17968382350691523616 15968369 26 18409726261850628739 19315092 285 17488737853568507667 1979834 28 18270946978081616697 22149856 69 18202567268636534859 23559900 14 18265903458199959065 24204213 148 17701228530054530263 27425 322 17315368178872071020 513532 50 17967256381574295581 9831232 110 18267300938106635999 > 824 17.93 6.47 3.28 68.95 4.45 2.74 -2.44 -3.52 -13.95 -5.25 -6.53 0.77 -0.99 > 1733.448 > 462.4 > 2 5 10 $$$$