@MOLECULE 71749110 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.0318 -0.5002 0.5136 O.3 1 noname -0.1971 2 O2 -0.6387 3.0729 2.9034 O.3 1 noname -0.3856 3 O3 5.9410 -1.5237 -1.9066 O.2 1 noname -0.2884 4 O4 -3.7474 -0.7565 3.6304 O.2 1 noname -0.3008 5 O5 6.4412 -1.2536 2.1006 O.2 1 noname -0.2543 6 C1 2.7875 1.2048 -0.0212 C.3 1 noname -0.0294 7 C2 3.3117 0.2200 -1.1203 C.3 1 noname 0.0075 8 C3 1.2104 1.2415 0.1106 C.3 1 noname -0.0312 9 C4 0.7749 -0.2126 0.5824 C.3 1 noname -0.0288 10 C5 -0.6775 -0.3091 1.2021 C.3 1 noname -0.0048 11 C6 4.8312 0.2522 -0.6932 C.3 1 noname 0.1411 12 C7 2.6541 -1.1894 -0.9631 C.3 1 noname -0.0440 13 C8 1.1520 -1.2263 -0.5595 C.3 1 noname -0.0487 14 C9 3.7432 2.4147 -0.0952 C.3 1 noname -0.0463 15 C10 0.6815 2.3595 1.0519 C.3 1 noname -0.0170 16 C11 5.1171 1.7437 -0.3711 C.3 1 noname -0.0152 17 C12 0.0082 1.9146 2.3799 C.3 1 noname 0.0842 18 C13 -0.8718 0.7236 2.2902 C.2 1 noname -0.0133 19 C14 3.0091 0.7092 -2.5866 C.3 1 noname -0.0561 20 C15 -0.8810 -1.7818 1.7636 C.3 1 noname -0.0365 21 C16 -1.7876 -0.0958 0.1341 C.3 1 noname -0.0555 22 C17 5.9286 -0.3078 -1.6167 C.2 1 noname 0.1543 23 C18 -1.6557 -1.9770 3.1018 C.3 1 noname 0.0110 24 C19 1.1458 1.6007 3.3660 C.3 1 noname -0.0321 25 C20 -1.7174 0.4806 3.3177 C.2 1 noname 0.0329 26 C21 -2.5226 -0.7298 3.3822 C.2 1 noname 0.0961 27 C22 6.9546 0.5812 -2.1537 C.3 1 noname -0.0026 28 C23 6.2667 -0.5987 1.0502 C.2 1 noname 0.1425 29 C24 7.3982 0.0595 0.4038 C.3 1 noname 0.0221 30 H1 3.0700 0.8426 0.9712 H 1 noname 0.0312 31 H2 0.7398 1.4500 -0.8578 H 1 noname 0.0310 32 H3 1.4114 -0.4716 1.4420 H 1 noname 0.0314 33 H4 2.7983 -1.7618 -1.8793 H 1 noname 0.0273 34 H5 3.1823 -1.6572 -0.1323 H 1 noname 0.0273 35 H6 0.5351 -1.0313 -1.4367 H 1 noname 0.0270 36 H7 0.8921 -2.2389 -0.2507 H 1 noname 0.0270 37 H8 3.7712 2.9154 0.8726 H 1 noname 0.0271 38 H9 3.4678 3.0528 -0.9349 H 1 noname 0.0271 39 H10 0.0018 3.0083 0.4994 H 1 noname 0.0302 40 H11 1.5111 3.0237 1.2944 H 1 noname 0.0302 41 H12 5.7395 1.8098 0.5213 H 1 noname 0.0301 42 H13 5.5922 2.2607 -1.2049 H 1 noname 0.0301 43 H14 3.3981 -0.0177 -3.2996 H 1 noname 0.0237 44 H15 1.9322 0.8097 -2.7212 H 1 noname 0.0237 45 H16 3.4878 1.6741 -2.7538 H 1 noname 0.0237 46 H17 -1.3278 -2.4069 0.9905 H 1 noname 0.0280 47 H18 0.1084 -2.1956 1.9588 H 1 noname 0.0280 48 H19 -2.7665 -0.1713 0.6076 H 1 noname 0.0239 49 H20 -1.6758 0.8915 -0.3139 H 1 noname 0.0239 50 H21 -1.6985 -0.8582 -0.6398 H 1 noname 0.0239 51 H22 -2.2967 -2.8553 3.0258 H 1 noname 0.0350 52 H23 -0.8962 -2.0384 3.8812 H 1 noname 0.0350 53 H24 1.6884 0.7187 3.0258 H 1 noname 0.0263 54 H25 0.7278 1.4113 4.3546 H 1 noname 0.0263 55 H26 1.8276 2.4497 3.4163 H 1 noname 0.0263 56 H27 -1.7907 1.1459 4.0473 H 1 noname 0.0660 57 H28 -1.3046 3.3940 2.2602 H 1 noname 0.2112 58 H29 6.9115 0.5698 -3.2428 H 1 noname 0.0311 59 H30 6.7812 1.5954 -1.7939 H 1 noname 0.0311 60 H31 7.9372 0.2423 -1.8254 H 1 noname 0.0311 61 H32 7.8416 0.7791 1.0921 H 1 noname 0.0336 62 H33 7.0542 0.5775 -0.4915 H 1 noname 0.0336 63 H34 8.1435 -0.6865 0.1282 H 1 noname 0.0336 @BOND 1 11 1 1 2 1 28 1 3 17 2 1 4 2 57 1 5 3 22 2 6 4 26 2 7 5 28 2 8 6 7 1 9 6 8 1 10 6 14 1 11 6 30 1 12 7 11 1 13 7 12 1 14 7 19 1 15 8 9 1 16 8 15 1 17 8 31 1 18 9 10 1 19 9 13 1 20 9 32 1 21 10 18 1 22 10 20 1 23 10 21 1 24 11 16 1 25 11 22 1 26 12 13 1 27 12 33 1 28 12 34 1 29 13 35 1 30 13 36 1 31 14 16 1 32 14 37 1 33 14 38 1 34 15 17 1 35 15 39 1 36 15 40 1 37 16 41 1 38 16 42 1 39 17 18 1 40 17 24 1 41 18 25 2 42 19 43 1 43 19 44 1 44 19 45 1 45 20 23 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 27 1 52 23 26 1 53 23 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 24 55 1 58 25 26 1 59 25 56 1 60 27 58 1 61 27 59 1 62 27 60 1 63 28 29 1 64 29 61 1 65 29 62 1 66 29 63 1 @SUBSTRUCTURE 1 noname 1