@MOLECULE 68779769 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.6218 0.0393 3.8672 O.3 1 noname -0.2747 2 O2 -3.2672 -1.2377 5.0420 O.3 1 noname -0.2866 3 N1 9.0450 -0.3028 2.4420 N.3 1 noname -0.3009 4 C1 0.5018 -0.1844 -0.2002 C.3 1 noname 0.0268 5 C2 0.6252 0.5230 1.2221 C.3 1 noname 0.0337 6 C3 0.0167 -1.6752 -0.0565 C.3 1 noname -0.0414 7 C4 -0.4490 0.0941 2.2131 C.2 1 noname -0.0682 8 C5 -1.1603 -1.9889 0.8464 C.3 1 noname 0.0090 9 C6 -1.2185 -1.1187 2.0103 C.2 1 noname -0.0445 10 C7 1.9771 0.3992 1.8878 C.2 1 noname -0.0634 11 C8 1.7140 -0.0304 -1.1454 C.2 1 noname -0.0553 12 C9 -0.6953 0.8627 3.4006 C.2 1 noname -0.0500 13 C10 -2.1687 -1.5973 2.9542 C.2 1 noname -0.0359 14 C11 10.4094 -0.4952 2.9515 C.3 1 noname -0.0016 15 C12 8.9408 -1.5405 1.6497 C.3 1 noname -0.0016 16 C13 10.1826 -1.4423 0.7725 C.3 1 noname -0.0392 17 C14 11.2461 -0.9376 1.7512 C.3 1 noname -0.0392 18 C15 2.7003 1.5950 2.2389 C.2 1 noname -0.0479 19 C16 2.4792 -0.9117 2.2157 C.2 1 noname -0.0479 20 C17 2.1140 1.3085 -1.5668 C.2 1 noname -0.0615 21 C18 2.4691 -1.1452 -1.6760 C.2 1 noname -0.0615 22 C19 8.0703 -0.2200 3.5441 C.3 1 noname 0.0223 23 C20 -1.6590 0.3900 4.3384 C.2 1 noname -0.0401 24 C21 -2.3742 -0.8211 4.1192 C.2 1 noname -0.0065 25 C22 6.7011 0.0998 2.9416 C.3 1 noname 0.0661 26 C23 3.9368 1.4847 2.9206 C.2 1 noname -0.0299 27 C24 3.7176 -1.0349 2.8898 C.2 1 noname -0.0299 28 C25 4.4336 0.1677 3.2127 C.2 1 noname -0.0031 29 C26 3.1978 1.5087 -2.4661 C.2 1 noname -0.0624 30 C27 3.5479 -0.9880 -2.5814 C.2 1 noname -0.0624 31 C28 3.8947 0.3466 -2.9601 C.2 1 noname -0.0670 32 H1 -0.3437 0.3143 -0.7018 H 1 noname 0.0362 33 H2 0.4178 1.5837 1.0187 H 1 noname 0.0408 34 H3 -0.1620 -2.0961 -1.0459 H 1 noname 0.0276 35 H4 0.8611 -2.1865 0.4058 H 1 noname 0.0276 36 H5 -2.0870 -1.8998 0.2794 H 1 noname 0.0316 37 H6 -1.1668 -3.0344 1.1548 H 1 noname 0.0316 38 H7 -0.1894 1.7320 3.5702 H 1 noname 0.0626 39 H8 10.4083 -1.2836 3.7041 H 1 noname 0.0430 40 H9 10.7926 0.3878 3.4629 H 1 noname 0.0430 41 H10 8.0495 -1.4973 1.0238 H 1 noname 0.0430 42 H11 8.9725 -2.4076 2.3094 H 1 noname 0.0430 43 H12 -2.6814 -2.4651 2.7976 H 1 noname 0.0653 44 H13 10.0203 -0.6955 -0.0047 H 1 noname 0.0280 45 H14 10.4487 -2.3838 0.2920 H 1 noname 0.0280 46 H15 11.7528 -0.0727 1.3230 H 1 noname 0.0280 47 H16 11.9519 -1.7072 2.0634 H 1 noname 0.0280 48 H17 2.3251 2.5126 1.9988 H 1 noname 0.0626 49 H18 1.9461 -1.7441 1.9639 H 1 noname 0.0626 50 H19 1.6060 2.1174 -1.2090 H 1 noname 0.0625 51 H20 2.2127 -2.0885 -1.3846 H 1 noname 0.0625 52 H21 8.0247 -1.1783 4.0615 H 1 noname 0.0454 53 H22 8.3457 0.5456 4.2694 H 1 noname 0.0454 54 H23 -1.8399 0.9307 5.1842 H 1 noname 0.0650 55 H24 6.5039 -0.5753 2.1089 H 1 noname 0.0585 56 H25 6.7290 1.0871 2.4807 H 1 noname 0.0585 57 H26 4.4598 2.3158 3.1964 H 1 noname 0.0650 58 H27 4.0907 -1.9509 3.1391 H 1 noname 0.0650 59 H28 3.4742 2.4475 -2.7535 H 1 noname 0.0622 60 H29 4.0558 -1.7932 -2.9476 H 1 noname 0.0622 61 H30 4.6699 0.4829 -3.6089 H 1 noname 0.0622 62 H31 -3.6725 -2.0800 4.7475 H 1 noname 0.2181 @BOND 1 1 25 1 2 1 28 1 3 2 24 1 4 2 62 1 5 3 14 1 6 3 15 1 7 3 22 1 8 4 5 1 9 4 6 1 10 4 11 1 11 4 32 1 12 5 7 1 13 5 10 1 14 5 33 1 15 6 8 1 16 6 34 1 17 6 35 1 18 7 9 2 19 7 12 1 20 8 9 1 21 8 36 1 22 8 37 1 23 9 13 1 24 10 18 2 25 10 19 1 26 11 20 2 27 11 21 1 28 12 23 2 29 12 38 1 30 13 24 2 31 13 43 1 32 14 17 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 41 1 37 15 42 1 38 16 17 1 39 16 44 1 40 16 45 1 41 17 46 1 42 17 47 1 43 18 26 1 44 18 48 1 45 19 27 2 46 19 49 1 47 20 29 1 48 20 50 1 49 21 30 2 50 21 51 1 51 22 25 1 52 22 52 1 53 22 53 1 54 23 24 1 55 23 54 1 56 25 55 1 57 25 56 1 58 26 28 2 59 26 57 1 60 27 28 1 61 27 58 1 62 29 31 2 63 29 59 1 64 30 31 1 65 30 60 1 66 31 61 1 @SUBSTRUCTURE 1 noname 1