@MOLECULE 21048 86 90 1 SMALL USER_CHARGES @ATOM 1 O1 2.2635 1.7850 -1.7037 O.2 1 noname -0.2567 2 C1 2.9437 2.2337 -0.7557 C.2 1 noname 0.1066 3 O2 3.5123 1.4285 0.2869 O.3 1 noname -0.2022 4 C2 3.2593 3.6281 -0.5672 C.2 1 noname 0.0666 5 C3 4.9383 1.5121 0.1537 C.3 1 noname 0.1011 6 C4 2.1116 4.3295 -0.5608 C.2 1 noname -0.0814 7 C5 4.7077 3.9463 -0.4026 C.3 1 noname 0.0695 8 C6 5.4907 2.9498 0.5954 C.3 1 noname 0.0354 9 C7 5.5209 0.1323 0.5491 C.3 1 noname 0.0741 10 N1 1.7362 5.5809 -0.5149 N.3 1 noname -0.1552 11 C8 5.0706 5.4175 -0.0527 C.2 1 noname 0.1807 12 C9 5.3213 3.3934 2.0492 C.2 1 noname 0.0030 13 C10 6.9993 2.9904 0.1897 C.3 1 noname -0.0521 14 O3 4.9981 -0.8671 -0.3136 O.3 1 noname -0.3818 15 C11 2.4339 6.7126 -0.9695 C.3 1 noname 0.0034 16 C12 1.1666 5.8547 0.7455 C.3 1 noname -0.0090 17 O4 5.5815 6.2350 -0.8484 O.2 1 noname -0.2689 18 C13 4.7116 5.7243 1.4126 C.2 1 noname 0.1418 19 C14 4.8662 4.6413 2.4005 C.2 1 noname 0.0646 20 C15 5.7814 2.5448 3.1775 C.3 1 noname 0.0903 21 C16 5.5321 -2.1319 0.0489 C.3 1 noname 0.0357 22 C17 1.4192 7.8177 -0.8495 C.3 1 noname -0.0272 23 O5 4.3024 6.8552 1.7535 O.2 1 noname -0.2743 24 C18 4.5037 5.0647 3.8025 C.3 1 noname -0.0041 25 O6 6.4068 1.2929 2.9859 O.3 1 noname -0.2023 26 C19 4.7919 2.5165 4.3583 C.3 1 noname -0.0136 27 C20 2.0548 9.1898 -1.1225 C.3 1 noname -0.0004 28 C21 4.6431 3.9633 4.9179 C.3 1 noname 0.0033 29 C22 3.0741 5.6477 3.9657 C.3 1 noname -0.0431 30 C23 7.6585 1.0860 3.4474 C.2 1 noname 0.1405 31 N2 1.1882 10.2852 -0.6697 N.3 1 noname -0.2986 32 C24 3.3094 3.9592 5.7186 C.3 1 noname 0.0602 33 C25 5.8903 4.3052 5.7831 C.3 1 noname -0.0565 34 C26 2.4561 5.1404 5.2628 C.3 1 noname -0.0258 35 O7 8.2119 -0.0220 3.2779 O.2 1 noname -0.2548 36 C27 8.3658 2.1563 4.1443 C.3 1 noname 0.0221 37 C28 1.5943 11.5541 -1.3454 C.3 1 noname 0.0219 38 C29 0.9585 10.2867 0.8144 C.3 1 noname 0.0219 39 O8 3.3902 4.0191 7.1467 O.3 1 noname -0.3924 40 C30 1.4716 12.8299 -0.4361 C.3 1 noname 0.0595 41 C31 1.8429 11.3124 1.5664 C.3 1 noname 0.0595 42 O9 1.7846 12.6527 0.9853 O.3 1 noname -0.3786 43 H1 5.2514 1.5400 -0.8900 H 1 noname 0.0643 44 H2 1.2244 3.6978 -0.6063 H 1 noname 0.0756 45 H3 4.9754 3.8078 -1.4501 H 1 noname 0.0450 46 H4 6.5934 0.1462 0.3550 H 1 noname 0.0594 47 H5 5.1500 -0.1231 1.5417 H 1 noname 0.0594 48 H6 7.6167 3.0070 1.0879 H 1 noname 0.0241 49 H7 7.2407 2.1066 -0.4008 H 1 noname 0.0241 50 H8 7.1928 3.8859 -0.4008 H 1 noname 0.0241 51 H9 3.2432 6.8938 -0.2622 H 1 noname 0.0434 52 H10 2.6578 6.5474 -2.0233 H 1 noname 0.0434 53 H11 0.9376 4.9172 1.2522 H 1 noname 0.0398 54 H12 1.8719 6.4294 1.3459 H 1 noname 0.0398 55 H13 0.2499 6.4294 0.6128 H 1 noname 0.0398 56 H14 6.7364 3.0451 3.3384 H 1 noname 0.0658 57 H15 5.5667 -2.2139 1.1352 H 1 noname 0.0529 58 H16 4.8999 -2.9226 -0.3552 H 1 noname 0.0529 59 H17 6.5397 -2.2302 -0.3552 H 1 noname 0.0529 60 H18 0.6913 7.6450 -1.6422 H 1 noname 0.0293 61 H19 1.0997 7.8209 0.1926 H 1 noname 0.0293 62 H20 5.2652 5.8379 3.9038 H 1 noname 0.0360 63 H21 3.8231 2.2286 3.9499 H 1 noname 0.0303 64 H22 5.2538 1.9150 5.1412 H 1 noname 0.0303 65 H23 2.9529 9.2560 -0.5084 H 1 noname 0.0431 66 H24 2.1248 9.3021 -2.2044 H 1 noname 0.0431 67 H25 3.1799 6.7268 4.0768 H 1 noname 0.0274 68 H26 2.4685 5.2399 3.1563 H 1 noname 0.0274 69 H27 2.8649 2.9732 5.5828 H 1 noname 0.0606 70 H28 5.6305 4.2340 6.8393 H 1 noname 0.0237 71 H29 6.6924 3.6023 5.5580 H 1 noname 0.0237 72 H30 6.2218 5.3189 5.5580 H 1 noname 0.0237 73 H31 2.5672 5.9296 6.0064 H 1 noname 0.0293 74 H32 1.4658 4.7540 5.0219 H 1 noname 0.0293 75 H33 8.2714 2.0134 5.2208 H 1 noname 0.0336 76 H34 9.4196 2.1366 3.8662 H 1 noname 0.0336 77 H35 7.9346 3.1180 3.8662 H 1 noname 0.0336 78 H36 2.6540 11.4258 -1.5659 H 1 noname 0.0454 79 H37 0.8794 11.6778 -2.1589 H 1 noname 0.0454 80 H38 -0.0739 10.6101 0.9471 H 1 noname 0.0454 81 H39 1.2685 9.2993 1.1562 H 1 noname 0.0454 82 H40 3.4104 3.1282 7.5038 H 1 noname 0.2104 83 H41 2.2272 13.5346 -0.7833 H 1 noname 0.0579 84 H42 0.4194 13.1143 -0.4376 H 1 noname 0.0579 85 H43 1.4254 11.4222 2.5673 H 1 noname 0.0579 86 H44 2.8783 10.9964 1.4395 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 1 29 28 24 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 32 28 1 35 28 33 1 36 29 34 1 37 30 35 2 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 32 34 1 43 37 40 1 44 38 41 1 45 40 42 1 46 41 42 1 47 5 43 1 48 6 44 1 49 7 45 1 50 9 46 1 51 9 47 1 52 13 48 1 53 13 49 1 54 13 50 1 55 15 51 1 56 15 52 1 57 16 53 1 58 16 54 1 59 16 55 1 60 20 56 1 61 21 57 1 62 21 58 1 63 21 59 1 64 22 60 1 65 22 61 1 66 24 62 1 67 26 63 1 68 26 64 1 69 27 65 1 70 27 66 1 71 29 67 1 72 29 68 1 73 32 69 1 74 33 70 1 75 33 71 1 76 33 72 1 77 34 73 1 78 34 74 1 79 36 75 1 80 36 76 1 81 36 77 1 82 37 78 1 83 37 79 1 84 38 80 1 85 38 81 1 86 39 82 1 87 40 83 1 88 40 84 1 89 41 85 1 90 41 86 1 @SUBSTRUCTURE 1 noname 1