@MOLECULE 117587525 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 4.3311 -0.2407 -0.8662 O.3 1 noname -0.2139 2 O2 2.9666 0.6957 0.5922 O.2 1 noname -0.2495 3 O3 0.7719 -3.0718 5.7248 O.3 1 noname -0.3919 4 N1 -1.0200 0.2938 -0.6145 N.3 1 noname -0.0757 5 N2 3.7330 -2.6255 0.7660 N.3 1 noname -0.3191 6 C1 0.0856 0.5405 1.3014 C.2 1 noname -0.0276 7 C2 0.4763 -0.6810 0.7369 C.2 1 noname -0.0298 8 C3 1.4902 -1.6830 1.1967 C.3 1 noname -0.0011 9 C4 0.4895 1.2320 2.4737 C.2 1 noname -0.0313 10 C5 -0.8498 1.1148 0.4359 C.2 1 noname -0.0870 11 C6 -0.2125 -0.7690 -0.4673 C.2 1 noname -0.1054 12 C7 2.7187 -1.6947 0.2466 C.3 1 noname 0.0954 13 C8 1.4884 0.7033 3.4227 C.3 1 noname -0.0087 14 C9 -0.1161 2.4645 2.7725 C.2 1 noname -0.0479 15 C10 -1.4366 2.3638 0.7161 C.2 1 noname -0.0434 16 C11 -1.0591 3.0353 1.9034 C.2 1 noname -0.0492 17 C12 0.8702 -0.2391 4.3705 C.2 1 noname -0.0693 18 C13 3.3434 -0.3617 0.0392 C.2 1 noname 0.1439 19 C14 1.5813 -0.9173 5.2827 C.2 1 noname -0.0612 20 C15 0.9176 -1.7611 6.2497 C.3 1 noname 0.0640 21 C16 3.0286 -0.8799 5.4231 C.3 1 noname -0.0417 22 H1 1.0114 -2.6612 1.2630 H 1 noname 0.0338 23 H2 1.8759 -1.5189 2.1856 H 1 noname 0.0338 24 H3 -0.0982 -1.5256 -1.1544 H 1 noname 0.0792 25 H4 2.3822 -2.0714 -0.7346 H 1 noname 0.0575 26 H5 -1.6181 0.4382 -1.3586 H 1 noname 0.1522 27 H6 1.9555 1.5061 3.9914 H 1 noname 0.0359 28 H7 2.3439 0.2880 2.9039 H 1 noname 0.0359 29 H8 0.1374 2.9511 3.6448 H 1 noname 0.0625 30 H9 -2.1077 2.7770 0.0808 H 1 noname 0.0642 31 H10 -1.4592 3.9397 2.1328 H 1 noname 0.0623 32 H11 -0.1407 -0.3489 4.3379 H 1 noname 0.0579 33 H12 4.0263 -2.3246 1.6976 H 1 noname 0.1191 34 H13 3.3363 -3.5657 0.8208 H 1 noname 0.1191 35 H14 -0.0657 -1.3493 6.4770 H 1 noname 0.0611 36 H15 1.5465 -1.8646 7.1339 H 1 noname 0.0611 37 H16 3.3065 -0.0809 6.1104 H 1 noname 0.0277 38 H17 3.3804 -1.8345 5.8143 H 1 noname 0.0277 39 H18 3.4835 -0.6964 4.4497 H 1 noname 0.0277 40 H19 4.5397 0.6481 -1.2132 H 1 noname 0.2213 41 H20 0.3214 -3.6396 6.3844 H 1 noname 0.2104 @BOND 1 1 18 1 2 1 40 1 3 2 18 2 4 3 20 1 5 3 41 1 6 4 10 1 7 4 11 1 8 4 26 1 9 12 5 1 10 5 33 1 11 5 34 1 12 6 7 1 13 6 9 2 14 6 10 1 15 7 8 1 16 7 11 2 17 8 12 1 18 8 22 1 19 8 23 1 20 9 13 1 21 9 14 1 22 10 15 2 23 11 24 1 24 12 18 1 25 12 25 1 26 13 17 1 27 13 27 1 28 13 28 1 29 14 16 2 30 14 29 1 31 15 16 1 32 15 30 1 33 16 31 1 34 17 19 2 35 17 32 1 36 19 20 1 37 19 21 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 @SUBSTRUCTURE 1 noname 1