60183806 -OEChem-04252409203D 83 87 0 1 0 0 0 0 0999 V2000 0.0028 -0.8105 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 0.6206 1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 -3.3109 2.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -3.4454 -1.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -1.1489 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -1.3829 -1.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 1.3389 -1.8234 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.7424 -0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0181 -2.1158 -0.4169 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4538 -1.8303 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -1.9595 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -1.9838 0.3506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3579 -4.1067 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.0325 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.1804 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 1.7474 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -0.7946 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 2.4489 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 1.7556 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 2.1679 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 0.6122 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -2.1536 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -1.3773 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 -2.2127 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 0.0888 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -1.5550 -1.0926 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4130 0.8925 -2.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 3.2956 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 2.9965 2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 2.6893 -3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.7550 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 3.8241 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 3.1124 3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 3.5240 -3.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 1.9904 4.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 -0.7036 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -2.6106 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 0.4110 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.0366 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 1.1927 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 -0.2551 2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 0.8597 2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -2.9544 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -2.7659 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -2.4024 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -1.1123 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -2.9369 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -1.3327 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -2.9706 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -4.6222 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 -4.7476 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -4.0088 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.2807 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 -1.3537 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -1.3035 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -2.3050 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -0.4305 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 -1.1980 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 -2.0660 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 0.4827 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 0.4459 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 0.4667 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -0.9260 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 1.7528 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 0.5095 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 0.1297 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 3.5372 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 3.8905 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 2.4582 -4.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -0.1115 4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 4.4744 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 4.0769 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 3.9438 -4.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 2.0721 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -3.3897 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4547 -3.2826 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6039 -2.1417 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -3.2253 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 0.6801 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 -1.9114 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 2.0606 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -0.5195 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 1.4672 3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 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 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60183806 > 1 > 1 49 29 14 44 33 60 15 64 75 65 59 47 58 13 52 11 18 45 66 77 34 16 48 30 8 74 39 73 9 68 53 28 63 54 72 50 12 56 70 25 21 17 40 24 62 6 42 10 22 51 69 43 7 37 20 46 36 55 78 32 31 38 27 76 19 35 2 23 26 57 3 41 4 61 67 5 71 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 039654FE00000001 > 135.4044 > 55.911 > 11285246 1 15575283052053171842 11513181 2 16769874866374081295 12156800 1 15906337099614544877 12422481 6 18269270158245685922 12655364 131 13714943917910718029 131258 38 18200019793382270975 14068700 675 18131638868254903826 14918310 93 16604095876401137817 18336668 15 18343022194180708891 20600515 1 17060070211243150713 3380486 77 17896905174070140690 469060 322 17971494913374383910 5080951 261 17831004738079433394 513202 73 17899129412899579282 57527573 199 16691029342453913049 > 825.92 9.42 4.92 4.15 6.08 0.06 -1.33 -7.66 -2.23 -1.25 2.22 -0.48 4.28 -2.7 > 1782.679 > 451.4 > 2 5 10 $$$$