68493778 -OEChem-05102415413D 85 86 0 1 0 0 0 0 0999 V2000 -0.3535 -4.4603 0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -4.8545 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -0.1909 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 2.5771 1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.5198 -2.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 1.6345 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 4.8210 0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 -0.1167 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4281 -1.0252 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 2.8947 -0.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -1.1251 2.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -3.3915 -0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5931 -3.0757 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -2.1509 -0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8850 -3.8320 -0.9423 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5980 -2.6814 -1.7048 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7568 -1.7750 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.7569 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.6804 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -0.3883 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -3.2409 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -0.3495 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 0.5177 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4821 -0.1139 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 0.7183 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -4.4987 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 1.8969 0.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9497 0.3675 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 2.0573 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 1.3081 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 2.3265 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 1.8270 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -0.8298 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 2.6794 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 4.1321 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 -0.4446 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 3.0917 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 4.6164 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 3.9049 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -2.1567 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 5.9271 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -2.6793 2.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -2.4973 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -4.0072 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -2.5739 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -1.2422 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -4.3126 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.1902 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -1.7894 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -2.5411 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -3.7370 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -2.8757 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -2.1101 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -2.1357 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -3.8161 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -3.8976 -3.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -2.4355 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 -4.4362 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 0.7130 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -5.1554 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -4.9291 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -3.5123 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 2.4802 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.9978 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.3082 -2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 1.0022 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 -1.9794 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 3.2905 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 0.9836 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 2.5008 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 -0.2254 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -0.3429 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 2.4496 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 3.7488 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 2.3109 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 3.6947 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 4.2996 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 -2.7184 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 6.7277 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 6.2039 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 5.8767 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6224 -1.3996 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 -1.3750 3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 -3.6448 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -2.1601 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 3 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 3 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 3 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 68493778 > 1 > 1 9 8 4 5 2 7 6 3 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 0 > 3 > 0 > 1 > 824 > 041521D200000001 > 121.7817 > 71.054 > 10439779 11 18341604984238740024 10815517 723 18339637850852733966 12106331 60 18190743038523030338 13947930 73 17896902017184613099 14395042 24 18343297077353401755 15264996 151 18118671356285593604 15320467 1 18340774835553144277 15776043 110 18188202110170161050 15781502 589 17687459070998550529 16112460 7 18409727391721933174 19311894 1 18411973672339749750 20764821 26 17763191636496544957 392239 28 18341604932603998822 4403749 210 18048017594806923920 463206 1 18196943377148669241 50150288 127 16836333004226610249 50677037 204 18267845294782785722 56638632 33 18200305662236931505 9896288 288 17979072679062739976 > 802.44 14.04 8.08 2.15 9.19 3.78 0.36 -3.5 9.24 -1.88 -1.01 -1.23 -2.08 -3.42 > 1640.84 > 458.1 > 2 5 10 $$$$