@MOLECULE 35572 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 2.5136 -3.1536 1.0645 O.3 1 noname -0.3786 2 C1 2.4117 -2.0431 0.1225 C.3 1 noname 0.0599 3 C2 1.7807 -3.0580 2.3280 C.3 1 noname 0.0599 4 C3 0.9246 -1.6663 -0.1715 C.3 1 noname 0.0281 5 C4 0.3913 -2.3590 2.2179 C.3 1 noname 0.0281 6 N1 0.0393 -2.2389 0.8223 N.3 1 noname -0.0868 7 C5 -1.1325 -2.8015 0.4495 C.2 1 noname 0.0578 8 N2 -1.2160 -4.1602 0.3470 N.2 1 noname -0.2573 9 C6 -2.3153 -2.0750 0.2420 C.2 1 noname -0.0156 10 C7 -2.3734 -4.8498 0.0946 C.2 1 noname 0.0747 11 C8 -3.4901 -2.7619 0.0149 C.2 1 noname 0.1132 12 C9 -2.6205 -0.7187 0.2340 C.2 1 noname 0.0336 13 N3 -3.5147 -4.1175 -0.0547 N.2 1 noname -0.2417 14 C10 -2.3854 -6.2778 0.0144 C.2 1 noname -0.0098 15 N4 -4.4674 -1.8561 -0.0827 N.3 1 noname 0.0477 16 N5 -3.9485 -0.6648 0.0158 N.2 1 noname -0.2883 17 C11 -3.6195 -6.9924 -0.2139 C.2 1 noname 0.0068 18 C12 -1.1547 -7.0169 0.1667 C.2 1 noname -0.0326 19 C13 -5.8477 -2.1924 -0.1868 C.3 1 noname -0.0043 20 C14 -3.6312 -8.4185 -0.2901 C.2 1 noname 0.0107 21 C15 -1.1450 -8.4410 0.0938 C.2 1 noname -0.0396 22 C16 -6.1195 -2.6529 -1.6480 C.3 1 noname -0.0195 23 C17 -6.7899 -1.1472 0.5242 C.3 1 noname -0.0195 24 O2 -4.7808 -9.0934 -0.5032 O.3 1 noname -0.2851 25 C18 -2.3888 -9.1112 -0.1340 C.2 1 noname -0.0150 26 C19 -7.4472 -2.0884 -2.1337 C.3 1 noname 0.0004 27 C20 -7.2785 -0.0747 -0.4792 C.3 1 noname 0.0004 28 N6 -7.8266 -0.6712 -1.7287 N.3 1 noname -0.2988 29 C21 -7.7113 0.3108 -2.8336 C.3 1 noname 0.0249 30 C22 -8.6084 0.0334 -3.9958 C.2 1 noname -0.0138 31 C23 -8.5238 0.8294 -5.1599 C.2 1 noname 0.0056 32 C24 -9.5401 -1.0631 -3.9990 C.2 1 noname -0.0329 33 N7 -9.3327 0.4642 -6.2169 N.2 1 noname -0.2519 34 C25 -10.3301 -1.4753 -5.0945 C.2 1 noname -0.0244 35 C26 -10.1834 -0.6372 -6.2125 C.2 1 noname -0.0025 36 H1 2.8694 -1.1961 0.6336 H 1 noname 0.0580 37 H2 2.8441 -2.4186 -0.8049 H 1 noname 0.0580 38 H3 1.5931 -4.0933 2.6126 H 1 noname 0.0580 39 H4 2.4054 -2.4243 2.9575 H 1 noname 0.0580 40 H5 0.8247 -0.5874 -0.0529 H 1 noname 0.0459 41 H6 0.6406 -2.1399 -1.1113 H 1 noname 0.0459 42 H7 -0.3579 -3.0204 2.6532 H 1 noname 0.0459 43 H8 0.4944 -1.3372 2.5831 H 1 noname 0.0459 44 H9 -1.9526 0.1317 0.3712 H 1 noname 0.0865 45 H10 -4.5562 -6.4473 -0.3305 H 1 noname 0.0657 46 H11 -0.2161 -6.4904 0.3398 H 1 noname 0.0630 47 H12 -6.0071 -3.0751 0.4325 H 1 noname 0.0528 48 H13 -0.2162 -8.9998 0.2085 H 1 noname 0.0623 49 H14 -5.3489 -2.2024 -2.2735 H 1 noname 0.0299 50 H15 -6.2383 -3.7361 -1.6248 H 1 noname 0.0299 51 H16 -7.6789 -1.6906 0.8442 H 1 noname 0.0299 52 H17 -6.1795 -0.6205 1.2578 H 1 noname 0.0299 53 H18 -5.1765 -9.3257 0.3401 H 1 noname 0.2181 54 H19 -2.3899 -10.1997 -0.1912 H 1 noname 0.0650 55 H20 -7.3542 -2.0523 -3.2191 H 1 noname 0.0431 56 H21 -8.2048 -2.7220 -1.6724 H 1 noname 0.0431 57 H22 -8.1187 0.4373 -0.0101 H 1 noname 0.0431 58 H23 -6.4000 0.4911 -0.7896 H 1 noname 0.0431 59 H24 -8.0464 1.2610 -2.4177 H 1 noname 0.0481 60 H25 -6.6937 0.2097 -3.2109 H 1 noname 0.0481 61 H26 -7.8610 1.6911 -5.2394 H 1 noname 0.0842 62 H27 -9.6594 -1.6383 -3.0809 H 1 noname 0.0627 63 H28 -10.9835 -2.3477 -5.0788 H 1 noname 0.0638 64 H29 -10.7546 -0.8508 -7.1159 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 12 44 1 50 17 45 1 51 18 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 29 59 1 65 29 60 1 66 31 61 1 67 32 62 1 68 34 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1