57369968 -OEChem-04262411483D 58 58 0 1 0 0 0 0 0999 V2000 1.7083 -1.4599 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -1.3057 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.8291 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.5829 -0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1658 -0.5683 -1.1354 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0450 -1.1693 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 0.8734 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3555 -0.6038 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -0.2179 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 1.6917 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6374 0.3733 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 2.2951 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 0.7906 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 3.1048 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 2.4793 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 3.1167 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 2.5786 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -1.2579 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 -2.2099 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 1.1327 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 0.1834 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9971 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -2.1245 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 -1.2933 -2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.4526 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.7364 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -2.0569 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -0.4530 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 1.3225 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 0.9772 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 0.2713 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -1.3517 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -1.1013 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 0.5132 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 1.7838 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 -0.3645 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 1.2410 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 2.2058 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1935 1.5549 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 -0.0598 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5194 1.2088 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 3.1979 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 4.1206 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 1.4600 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 4.1447 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 3.1762 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 2.7499 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 -3.2387 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -2.1168 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3564 -1.4025 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2127 -1.5276 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 0.8608 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 0.4491 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -1.0049 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -2.7383 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -0.5468 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -1.0147 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.2729 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 3 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 3 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 3 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 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 M END > 57369968 > 1.6 > 4 74 36 11 84 8 51 58 15 24 76 82 93 78 60 17 79 34 57 88 90 62 53 18 5 81 38 27 67 56 55 59 46 50 48 16 85 28 83 37 44 89 41 77 32 12 92 20 45 13 7 54 47 21 23 25 43 52 63 69 26 49 73 80 30 70 94 42 61 68 64 22 72 75 19 66 31 14 86 87 10 40 9 6 71 29 35 3 91 39 33 65 2 1 > 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.43 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.28 25 0.1 26 0.1 3 -0.57 35 0.15 38 0.15 4 -0.05 44 0.15 45 0.15 5 -0.05 52 0.15 53 0.15 6 0.09 7 0.23 > 15.6 > 5 1 1 acceptor 1 13 hydrophobe 1 3 acceptor 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 24 > 2 > 0 > 0 > 3 > 0 > 1 > 1 > 036B657000000004 > 13.2612 > 25.373 > 10087517 78 18408884044622818834 10674148 151 13840257100995067551 12717326 150 15432258549647753680 12838862 33 18188766150992377633 13111901 25 18334862758001029692 16110190 28 18411145735572425045 17780758 139 18113899385742998075 19377110 9 17967532355557398338 19930381 70 16968032610323791371 23536364 44 10809346632905589428 238918 7 18057052302809900319 445580 182 18409731737917574345 5104073 3 18263352617695170170 9953998 17 18411978040595588440 > 476.3 17.83 3.75 1.6 38.7 1.61 -0.29 -0.19 11.54 -6.05 -0.32 -0.51 -0.58 0.32 > 907.917 > 291.7 > 2 5 10 $$$$