@MOLECULE 91810595 46 46 1 SMALL USER_CHARGES @ATOM 1 S1 0.2996 -0.1254 -0.0819 S.3 1 noname 0.0000 2 S2 0.6677 4.5757 0.9212 S.3 1 noname 0.0000 3 O1 4.6019 -1.8768 -0.1716 O.3 1 noname 0.0000 4 O2 1.9678 8.3614 5.7974 O.3 1 noname 0.0000 5 O3 2.4241 9.9248 4.6628 O.2 1 noname 0.0000 6 N1 3.4699 -1.2131 -0.4971 N.3 1 noname 0.0000 7 N2 1.7335 1.8023 -0.0170 N.2 1 noname 0.0000 8 N3 0.5289 8.4889 1.6876 N.3 1 noname 0.0000 9 N4 0.7087 10.4616 2.7941 N.3 1 noname 0.0000 10 N5 1.5744 9.1648 4.9030 N.2 1 noname 0.0000 11 C1 3.1625 -0.2340 0.5442 C.3 1 noname 0.0000 12 C2 3.6583 -0.5248 -1.7730 C.3 1 noname 0.0000 13 C3 2.3647 -2.1630 -0.6143 C.3 1 noname 0.0000 14 C4 1.9401 0.4827 0.1927 C.2 1 noname 0.0000 15 C5 0.4724 2.2320 -0.3407 C.2 1 noname 0.0000 16 C6 0.2463 3.6564 -0.5678 C.3 1 noname 0.0000 17 C7 -0.6117 1.3406 -0.4608 C.2 1 noname 0.0000 18 C8 0.3890 6.3319 0.6412 C.3 1 noname 0.0000 19 C9 0.7472 7.1133 1.9069 C.3 1 noname 0.0000 20 C10 0.8356 9.1579 2.7713 C.2 1 noname 0.0000 21 C11 1.2759 8.5137 3.8483 C.2 1 noname 0.0000 22 C12 -0.6362 10.8072 2.5496 C.3 1 noname 0.0000 23 H1 3.0221 -0.7472 1.4955 H 1 noname 0.0000 24 H2 3.9865 0.4742 0.6316 H 1 noname 0.0000 25 H3 2.7456 0.0103 -2.0354 H 1 noname 0.0000 26 H4 3.8874 -1.2548 -2.5493 H 1 noname 0.0000 27 H5 4.4823 0.1834 -1.6856 H 1 noname 0.0000 28 H6 1.4520 -1.6280 -0.8767 H 1 noname 0.0000 29 H7 2.2243 -2.6763 0.3370 H 1 noname 0.0000 30 H8 2.5939 -2.8930 -1.3906 H 1 noname 0.0000 31 H9 -0.8026 3.8232 -0.8132 H 1 noname 0.0000 32 H10 0.8711 3.9964 -1.3938 H 1 noname 0.0000 33 H11 -1.5942 1.4910 -0.6899 H 1 noname 0.0000 34 H12 -0.6599 6.4987 0.3959 H 1 noname 0.0000 35 H13 1.0138 6.6718 -0.1847 H 1 noname 0.0000 36 H14 0.1224 6.7733 2.7328 H 1 noname 0.0000 37 H15 1.7961 6.9465 2.1522 H 1 noname 0.0000 38 H16 1.0849 8.7914 0.9526 H 1 noname 0.0000 39 H17 0.9758 10.7972 3.6641 H 1 noname 0.0000 40 H18 1.3718 7.5285 3.8310 H 1 noname 0.0000 41 H19 -0.7418 11.8919 2.5687 H 1 noname 0.0000 42 H20 -1.2702 10.3669 3.3192 H 1 noname 0.0000 43 H21 -0.9364 10.4300 1.5720 H 1 noname 0.0000 44 H22 4.4757 -2.3383 0.6837 H 1 noname 0.0000 45 H23 2.1973 8.8619 6.6081 H 1 noname 0.0000 46 H24 0.8207 9.6263 5.2082 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 17 1 3 2 16 1 4 2 18 1 5 3 6 1 6 3 44 1 7 4 10 1 8 4 45 1 9 5 10 2 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 2 14 7 15 1 15 8 19 1 16 8 20 1 17 8 38 1 18 9 20 1 19 9 22 1 20 9 39 1 21 10 21 1 22 10 46 1 23 11 14 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 32 15 16 1 33 15 17 2 34 16 31 1 35 16 32 1 36 17 33 1 37 18 19 1 38 18 34 1 39 18 35 1 40 19 36 1 41 19 37 1 42 20 21 2 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @SUBSTRUCTURE 1 noname 1