@MOLECULE 71587881 73 73 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0908 -4.8163 3.9185 O.2 1 noname -0.2953 2 O2 -3.2347 -4.1038 1.9757 O.2 1 noname -0.2926 3 O3 0.3618 -2.0803 2.6139 O.3 1 noname -0.2044 4 O4 -0.1487 0.0621 2.1417 O.2 1 noname -0.2478 5 O5 3.4224 1.4287 -2.5115 O.3 1 noname -0.2861 6 N1 -2.1675 -2.4084 1.1404 N.3 1 noname -0.0678 7 C1 -1.1277 -4.8076 1.5695 C.3 1 noname 0.0912 8 C2 0.3346 -4.7459 1.0912 C.3 1 noname -0.0351 9 C3 0.8867 -6.1663 0.9543 C.3 1 noname -0.0521 10 C4 2.3397 -6.1050 0.4790 C.3 1 noname -0.0533 11 C5 -1.3631 -6.9284 2.9266 C.3 1 noname 0.0069 12 C6 -1.1884 -5.4802 2.8639 C.2 1 noname 0.1410 13 C7 -2.8559 -7.2606 2.9716 C.3 1 noname -0.0463 14 C8 -3.0389 -8.7781 3.0373 C.3 1 noname -0.0529 15 C9 -2.1369 -3.7258 1.5279 C.2 1 noname 0.0460 16 C10 2.8918 -7.5253 0.3421 C.3 1 noname -0.0535 17 C11 -4.5318 -9.1103 3.0823 C.3 1 noname -0.0533 18 C12 -1.0813 -1.6309 0.6652 C.3 1 noname 0.1041 19 C13 -4.7148 -10.6279 3.1479 C.3 1 noname -0.0535 20 C14 4.3448 -7.4641 -0.1332 C.3 1 noname -0.0561 21 C15 -1.4596 -0.5424 -0.3816 C.3 1 noname -0.0023 22 C16 -6.2076 -10.9601 3.1930 C.3 1 noname -0.0561 23 C17 4.8970 -8.8844 -0.2701 C.3 1 noname -0.0654 24 C18 -0.2584 0.0245 -1.0634 C.2 1 noname -0.0660 25 C19 -0.2571 -1.1495 1.8296 C.2 1 noname 0.1483 26 C20 -6.3907 -12.4777 3.2586 C.3 1 noname -0.0654 27 C21 0.3926 -0.6367 -2.1369 C.2 1 noname -0.0475 28 C22 0.3517 1.1739 -0.5167 C.2 1 noname -0.0475 29 C23 1.6202 -0.1575 -2.6430 C.2 1 noname -0.0312 30 C24 1.6235 1.5924 -0.9459 C.2 1 noname -0.0312 31 C25 2.2448 0.9565 -2.0393 C.2 1 noname -0.0019 32 C26 1.3420 -1.8660 3.6431 C.3 1 noname 0.0454 33 H1 -1.5878 -5.5761 0.9484 H 1 noname 0.0478 34 H2 0.3799 -4.2438 0.1248 H 1 noname 0.0279 35 H3 0.9311 -4.1926 1.8165 H 1 noname 0.0279 36 H4 0.2902 -6.7196 0.2290 H 1 noname 0.0267 37 H5 0.8414 -6.6684 1.9207 H 1 noname 0.0267 38 H6 2.3850 -5.6028 -0.4874 H 1 noname 0.0266 39 H7 2.9362 -5.5517 1.2043 H 1 noname 0.0266 40 H8 -0.9152 -7.3869 2.0449 H 1 noname 0.0346 41 H9 -0.8778 -7.3144 3.8230 H 1 noname 0.0346 42 H10 -3.3412 -6.8745 2.0752 H 1 noname 0.0271 43 H11 -3.3037 -6.8021 3.8533 H 1 noname 0.0271 44 H12 -2.5911 -9.2366 2.1556 H 1 noname 0.0267 45 H13 -2.5536 -9.1642 3.9337 H 1 noname 0.0267 46 H14 2.2953 -8.0787 -0.3832 H 1 noname 0.0266 47 H15 2.8465 -8.0275 1.3085 H 1 noname 0.0266 48 H16 -5.0171 -8.7243 2.1859 H 1 noname 0.0266 49 H17 -4.9796 -8.6518 3.9640 H 1 noname 0.0266 50 H18 -0.4729 -2.3192 0.0861 H 1 noname 0.0581 51 H19 -4.2670 -11.0864 2.2663 H 1 noname 0.0266 52 H20 -4.2295 -11.0140 4.0444 H 1 noname 0.0266 53 H21 -3.0118 -1.9400 1.2273 H 1 noname 0.1319 54 H22 4.3902 -6.9619 -1.0996 H 1 noname 0.0264 55 H23 4.9413 -6.9107 0.5921 H 1 noname 0.0264 56 H24 -2.1310 -0.9714 -1.1254 H 1 noname 0.0337 57 H25 -1.9705 0.2335 0.1886 H 1 noname 0.0337 58 H26 -6.6929 -10.5740 2.2965 H 1 noname 0.0264 59 H27 -6.6554 -10.5016 4.0746 H 1 noname 0.0264 60 H28 5.9321 -8.8407 -0.6087 H 1 noname 0.0230 61 H29 4.3005 -9.4377 -0.9954 H 1 noname 0.0230 62 H30 4.8516 -9.3866 0.6963 H 1 noname 0.0230 63 H31 -7.4542 -12.7143 3.2907 H 1 noname 0.0230 64 H32 -5.9429 -12.9361 2.3769 H 1 noname 0.0230 65 H33 -5.9054 -12.8637 4.1550 H 1 noname 0.0230 66 H34 0.0167 -1.5005 -2.5347 H 1 noname 0.0626 67 H35 -0.0913 1.6837 0.2528 H 1 noname 0.0626 68 H36 2.0724 -0.6220 -3.4320 H 1 noname 0.0650 69 H37 2.1127 2.3433 -0.4563 H 1 noname 0.0650 70 H38 1.6308 -2.8242 4.0750 H 1 noname 0.0536 71 H39 0.9192 -1.2297 4.4206 H 1 noname 0.0536 72 H40 2.2192 -1.3816 3.2143 H 1 noname 0.0536 73 H41 3.7087 0.8866 -3.2761 H 1 noname 0.2181 @BOND 1 1 12 2 2 2 15 2 3 3 25 1 4 3 32 1 5 4 25 2 6 5 31 1 7 5 73 1 8 6 15 1 9 18 6 1 10 6 53 1 11 7 8 1 12 7 12 1 13 7 15 1 14 7 33 1 15 8 9 1 16 8 34 1 17 8 35 1 18 9 10 1 19 9 36 1 20 9 37 1 21 10 16 1 22 10 38 1 23 10 39 1 24 11 12 1 25 11 13 1 26 11 40 1 27 11 41 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 17 1 32 14 44 1 33 14 45 1 34 16 20 1 35 16 46 1 36 16 47 1 37 17 19 1 38 17 48 1 39 17 49 1 40 18 21 1 41 18 25 1 42 18 50 1 43 19 22 1 44 19 51 1 45 19 52 1 46 20 23 1 47 20 54 1 48 20 55 1 49 21 24 1 50 21 56 1 51 21 57 1 52 22 26 1 53 22 58 1 54 22 59 1 55 23 60 1 56 23 61 1 57 23 62 1 58 24 27 2 59 24 28 1 60 26 63 1 61 26 64 1 62 26 65 1 63 27 29 1 64 27 66 1 65 28 30 2 66 28 67 1 67 29 31 2 68 29 68 1 69 30 31 1 70 30 69 1 71 32 70 1 72 32 71 1 73 32 72 1 @SUBSTRUCTURE 1 noname 1