@MOLECULE 125453 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 6.7298 -1.7670 1.5531 S 1 noname 0.0458 2 O1 7.9244 -1.5040 2.5689 O.2 1 noname -0.1915 3 O2 7.2721 -2.5731 0.2945 O.2 1 noname -0.1915 4 C1 6.0475 -0.1928 1.0089 C.3 1 noname 0.0933 5 C2 5.4458 -2.7263 2.3723 C.3 1 noname 0.0463 6 C3 4.7176 -0.4319 0.3045 C.3 1 noname 0.0193 7 C4 5.2354 0.4280 2.1409 C.3 1 noname 0.0193 8 N1 3.9621 0.1788 1.4273 N.3 1 noname -0.2933 9 C5 3.0325 -0.7981 2.1051 C.3 1 noname 0.0337 10 C6 1.9271 -1.2006 1.1917 C.2 1 noname -0.0282 11 C7 2.4458 -0.2937 3.4569 C.3 1 noname -0.0453 12 C8 1.8002 -2.5526 0.7912 C.2 1 noname 0.0182 13 C9 1.0780 -0.2235 0.6199 C.2 1 noname 0.0039 14 N2 0.8990 -2.8634 -0.1775 N.2 1 noname -0.2454 15 C10 0.1110 -0.5401 -0.3604 C.2 1 noname 0.0133 16 C11 0.0668 -1.9192 -0.7213 C.2 1 noname 0.0633 17 C12 -0.8095 0.4707 -0.7802 C.2 1 noname 0.0827 18 N3 -1.0012 -2.4437 -1.3838 N.3 1 noname 0.0131 19 N4 -1.8533 0.1419 -1.6141 N.2 1 noname -0.2172 20 N5 -0.6718 1.7839 -0.3909 N.2 1 noname -0.2385 21 C13 -2.1266 -2.7784 -0.6714 C.2 1 noname -0.0101 22 C14 -2.7054 1.0922 -2.0848 C.2 1 noname 0.0964 23 C15 -1.5117 2.7533 -0.8580 C.2 1 noname 0.0686 24 C16 -3.2460 -3.2948 -1.3684 C.2 1 noname 0.0077 25 C17 -2.2489 -2.6410 0.7610 C.2 1 noname -0.0265 26 N6 -2.5150 2.3874 -1.7057 N.2 1 noname -0.2274 27 N7 -3.7120 0.7614 -2.9050 N.3 1 noname -0.0771 28 C18 -1.3400 4.1474 -0.4597 C.3 1 noname 0.0696 29 N8 -4.3665 -3.6409 -0.6249 N.2 1 noname -0.2277 30 C19 -3.3966 -2.9955 1.5078 C.2 1 noname 0.0028 31 C20 -4.4586 -3.5090 0.7490 C.2 1 noname 0.0326 32 O3 -5.5958 -3.8827 1.3732 O.3 1 noname -0.2487 33 C21 -5.5049 -5.2505 1.7437 C.3 1 noname 0.0440 34 H1 6.7976 0.4202 0.5093 H 1 noname 0.0526 35 H2 5.5613 -2.6400 3.4528 H 1 noname 0.0426 36 H3 4.4666 -2.3470 2.0802 H 1 noname 0.0426 37 H4 5.5320 -3.7729 2.0802 H 1 noname 0.0426 38 H5 4.6356 0.1924 -0.5851 H 1 noname 0.0447 39 H6 4.5007 -1.4984 0.2438 H 1 noname 0.0447 40 H7 5.2883 -0.1905 3.0369 H 1 noname 0.0447 41 H8 5.4229 1.4997 2.2066 H 1 noname 0.0447 42 H9 3.6515 -1.6739 2.2994 H 1 noname 0.0515 43 H10 2.1764 -1.1483 4.0775 H 1 noname 0.0250 44 H11 3.1915 0.3101 3.9740 H 1 noname 0.0250 45 H12 1.5587 0.3101 3.2653 H 1 noname 0.0250 46 H13 2.3961 -3.3538 1.2284 H 1 noname 0.0843 47 H14 1.1723 0.8120 0.9469 H 1 noname 0.0635 48 H15 -0.9595 -2.5818 -2.3835 H 1 noname 0.1358 49 H16 -3.2451 -3.4227 -2.4509 H 1 noname 0.0857 50 H17 -1.4071 -2.2373 1.3237 H 1 noname 0.0641 51 H18 -4.3645 1.4676 -3.2141 H 1 noname 0.1273 52 H19 -3.8183 -0.1943 -3.2141 H 1 noname 0.1273 53 H20 -1.3315 4.2161 0.6281 H 1 noname 0.0312 54 H21 -0.3968 4.5247 -0.8549 H 1 noname 0.0312 55 H22 -2.1634 4.7423 -0.8549 H 1 noname 0.0312 56 H23 -3.4581 -2.8812 2.5901 H 1 noname 0.0667 57 H24 -5.4994 -5.3329 2.8306 H 1 noname 0.0535 58 H25 -6.3608 -5.7933 1.3425 H 1 noname 0.0535 59 H26 -4.5847 -5.6752 1.3425 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 8 1 9 9 8 1 10 9 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 25 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 11 45 1 49 12 46 1 50 13 47 1 51 18 48 1 52 24 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 30 56 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1