@MOLECULE 50394844 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 7.5713 0.3595 0.4345 S 1 noname 0.0445 2 O1 8.5668 1.5778 0.6644 O.2 1 noname -0.1921 3 O2 8.1612 -0.9448 1.1266 O.2 1 noname -0.1921 4 C1 5.9692 0.7494 1.1565 C.3 1 noname 0.0704 5 C2 7.3786 0.0670 -1.3311 C.3 1 noname 0.0462 6 C3 5.2083 1.7525 0.2270 C.3 1 noname -0.0211 7 C4 6.1476 1.0807 2.6685 C.3 1 noname -0.0211 8 C5 5.0732 3.1800 0.8327 C.3 1 noname 0.0000 9 C6 5.0075 2.0013 3.1575 C.3 1 noname 0.0000 10 N1 4.7979 3.2349 2.3056 N.3 1 noname -0.2988 11 C7 5.4559 4.4390 2.8579 C.3 1 noname 0.0249 12 C8 4.9504 4.7506 4.2030 C.2 1 noname -0.0294 13 C9 5.8071 4.6460 5.3115 C.2 1 noname 0.0174 14 C10 3.6017 5.1388 4.3659 C.2 1 noname 0.0031 15 N2 5.2931 4.8958 6.5458 N.2 1 noname -0.2456 16 C11 3.0401 5.3475 5.6462 C.2 1 noname 0.0130 17 C12 3.9695 5.2177 6.7404 C.2 1 noname 0.0633 18 C13 1.6304 5.5802 5.7942 C.2 1 noname 0.0827 19 N3 3.5644 5.1066 8.0271 N.3 1 noname 0.0131 20 N4 1.0646 5.7408 7.0312 N.2 1 noname -0.2172 21 N5 0.8080 5.6442 4.6879 N.2 1 noname -0.2386 22 C14 3.1655 3.9031 8.5659 C.2 1 noname -0.0101 23 C15 -0.2621 6.0416 7.1785 C.2 1 noname 0.0964 24 C16 -0.5151 5.9479 4.8061 C.2 1 noname 0.0686 25 C17 2.7522 3.8748 9.9220 C.2 1 noname 0.0077 26 C18 3.1312 2.6654 7.8360 C.2 1 noname -0.0265 27 N6 -1.0234 6.1614 6.0542 N.2 1 noname -0.2274 28 N7 -0.7982 6.2137 8.3945 N.3 1 noname -0.0771 29 C19 -1.3685 6.0425 3.6253 C.3 1 noname 0.0696 30 N8 2.3449 2.6740 10.4608 N.2 1 noname -0.2277 31 C20 2.7095 1.4382 8.4014 C.2 1 noname 0.0028 32 C21 2.3106 1.4827 9.7610 C.2 1 noname 0.0326 33 O3 1.8950 0.3550 10.3758 O.3 1 noname -0.2487 34 C22 0.4910 0.2175 10.2137 C.3 1 noname 0.0440 35 H1 5.1735 0.0123 1.2653 H 1 noname 0.0500 36 H2 7.3578 -1.0061 -1.5214 H 1 noname 0.0426 37 H3 6.4459 0.5149 -1.6739 H 1 noname 0.0426 38 H4 8.2154 0.5149 -1.8670 H 1 noname 0.0426 39 H5 5.8265 1.8652 -0.6636 H 1 noname 0.0295 40 H6 4.1915 1.3695 0.1398 H 1 noname 0.0295 41 H7 6.0388 0.1412 3.2104 H 1 noname 0.0295 42 H8 7.0684 1.6572 2.7567 H 1 noname 0.0295 43 H9 6.0480 3.6535 0.7156 H 1 noname 0.0431 44 H10 4.1922 3.6246 0.3697 H 1 noname 0.0431 45 H11 4.0884 1.4236 3.0604 H 1 noname 0.0431 46 H12 5.3164 2.3739 4.1342 H 1 noname 0.0431 47 H13 6.5100 4.1890 2.9775 H 1 noname 0.0481 48 H14 5.1625 5.2728 2.2201 H 1 noname 0.0481 49 H15 6.8582 4.3743 5.2151 H 1 noname 0.0843 50 H16 2.9794 5.2809 3.4824 H 1 noname 0.0635 51 H17 3.5596 5.9399 8.5977 H 1 noname 0.1358 52 H18 2.7476 4.7689 10.5454 H 1 noname 0.0857 53 H19 3.4434 2.6568 6.7917 H 1 noname 0.0641 54 H20 -0.1999 6.2785 9.2056 H 1 noname 0.1273 55 H21 -1.8006 6.2785 8.4999 H 1 noname 0.1273 56 H22 -1.6200 5.0405 3.2775 H 1 noname 0.0312 57 H23 -2.2827 6.5788 3.8798 H 1 noname 0.0312 58 H24 -0.8401 6.5788 2.8371 H 1 noname 0.0312 59 H25 2.6930 0.5138 7.8241 H 1 noname 0.0667 60 H26 0.0150 0.1709 11.1932 H 1 noname 0.0535 61 H27 0.1034 1.0738 9.6618 H 1 noname 0.0535 62 H28 0.2768 -0.6977 9.6618 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 19 51 1 55 25 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 31 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1