@MOLECULE 21027 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 3.3454 2.7543 1.2123 O.2 1 noname -0.2567 2 C1 2.6561 2.5986 0.1781 C.2 1 noname 0.1066 3 O2 2.8046 1.4597 -0.5575 O.3 1 noname -0.2022 4 C2 1.7002 3.5250 -0.2206 C.2 1 noname 0.0668 5 C3 1.6199 0.6780 -0.6690 C.3 1 noname 0.1011 6 C4 2.0544 4.8269 -0.1950 C.2 1 noname -0.0807 7 C5 0.3976 2.9103 -0.6308 C.3 1 noname 0.0695 8 C6 0.4838 1.5082 -1.4199 C.3 1 noname 0.0353 9 C7 2.0085 -0.8102 -0.8889 C.3 1 noname 0.0741 10 N1 1.3281 5.9147 -0.4327 N.3 1 noname -0.1534 11 C8 -0.5051 3.8422 -1.3475 C.2 1 noname 0.1807 12 C9 0.5787 1.7234 -2.9194 C.2 1 noname 0.0024 13 C10 -0.8331 0.7760 -1.0374 C.3 1 noname -0.0521 14 O3 3.0961 -1.2328 -0.0749 O.3 1 noname -0.3818 15 C11 1.4929 6.6167 -1.6589 C.3 1 noname -0.0003 16 C12 1.4616 6.8138 0.6452 C.3 1 noname -0.0003 17 O4 -1.3415 4.5080 -0.6980 O.2 1 noname -0.2689 18 C13 -0.4598 3.9150 -2.7523 C.2 1 noname 0.1418 19 C14 0.2199 2.9249 -3.5129 C.2 1 noname 0.0644 20 C15 0.9339 0.6126 -3.8483 C.3 1 noname 0.0771 21 C16 3.3826 -2.5982 -0.3394 C.3 1 noname 0.0357 22 C17 2.9400 7.0986 -1.7802 C.3 1 noname -0.0521 23 C18 0.9721 6.1447 1.9311 C.3 1 noname -0.0521 24 O5 -1.1226 4.8457 -3.2760 O.2 1 noname -0.2743 25 C19 0.4803 3.2264 -4.9680 C.3 1 noname -0.0041 26 O6 1.0666 -0.7497 -3.4697 O.3 1 noname -0.3886 27 C20 1.9352 1.0492 -4.9383 C.3 1 noname -0.0146 28 C21 1.2321 2.1257 -5.8114 C.3 1 noname 0.0033 29 C22 1.3007 4.5186 -5.1594 C.3 1 noname -0.0431 30 C23 2.4025 2.8230 -6.5523 C.3 1 noname 0.0602 31 C24 0.2270 1.4344 -6.7750 C.3 1 noname -0.0565 32 C25 2.2902 4.3211 -6.3051 C.3 1 noname -0.0258 33 O7 2.5480 2.6367 -7.9646 O.3 1 noname -0.3924 34 H1 1.1295 0.5391 0.2945 H 1 noname 0.0643 35 H2 3.0943 5.0328 0.0585 H 1 noname 0.0756 36 H3 -0.0413 2.7798 0.3584 H 1 noname 0.0450 37 H4 1.1701 -1.4222 -0.5562 H 1 noname 0.0594 38 H5 2.3825 -0.9059 -1.9082 H 1 noname 0.0594 39 H6 -0.9199 0.7278 0.0481 H 1 noname 0.0241 40 H7 -1.6838 1.3213 -1.4460 H 1 noname 0.0241 41 H8 -0.8189 -0.2344 -1.4460 H 1 noname 0.0241 42 H9 1.3161 5.8799 -2.4425 H 1 noname 0.0431 43 H10 0.8508 7.4941 -1.5809 H 1 noname 0.0431 44 H11 2.5327 6.9919 0.7414 H 1 noname 0.0431 45 H12 0.7900 7.6411 0.4157 H 1 noname 0.0431 46 H13 -0.0894 0.3693 -4.1341 H 1 noname 0.0648 47 H14 3.4952 -3.1349 0.6026 H 1 noname 0.0529 48 H15 2.5652 -3.0367 -0.9119 H 1 noname 0.0529 49 H16 4.3073 -2.6711 -0.9119 H 1 noname 0.0529 50 H17 3.3609 7.2387 -0.7845 H 1 noname 0.0243 51 H18 3.5261 6.3557 -2.3212 H 1 noname 0.0243 52 H19 2.9638 8.0445 -2.3212 H 1 noname 0.0243 53 H20 1.0157 5.0616 1.8164 H 1 noname 0.0243 54 H21 1.6076 6.4479 2.7631 H 1 noname 0.0243 55 H22 -0.0559 6.4479 2.1298 H 1 noname 0.0243 56 H23 -0.5544 3.3134 -5.2996 H 1 noname 0.0360 57 H24 1.0731 -0.8165 -2.5120 H 1 noname 0.2108 58 H25 2.7686 1.5358 -4.4315 H 1 noname 0.0303 59 H26 2.1151 0.1823 -5.5739 H 1 noname 0.0303 60 H27 0.6043 5.2941 -5.4784 H 1 noname 0.0274 61 H28 1.8935 4.6567 -4.2552 H 1 noname 0.0274 62 H29 3.3136 2.3307 -6.2125 H 1 noname 0.0606 63 H30 -0.5327 0.9118 -6.1937 H 1 noname 0.0237 64 H31 -0.2499 2.1865 -7.4034 H 1 noname 0.0237 65 H32 0.7589 0.7200 -7.4034 H 1 noname 0.0237 66 H33 1.8454 4.7626 -7.1970 H 1 noname 0.0293 67 H34 3.2638 4.6639 -5.9549 H 1 noname 0.0293 68 H35 2.5684 1.6977 -8.1630 H 1 noname 0.2104 @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 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 28 25 1 30 25 29 1 31 27 28 1 32 30 28 1 33 28 31 1 34 29 32 1 35 30 33 1 36 30 32 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 23 55 1 59 25 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 33 68 1 @SUBSTRUCTURE 1 noname 1