@MOLECULE 68319455 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -9.6249 -4.7585 5.2795 S 1 noname -0.1226 2 O1 -10.6008 -3.5237 4.9314 O.2 1 noname -0.1995 3 O2 -9.7383 -5.0466 6.8504 O.2 1 noname -0.1995 4 N1 2.9045 1.2510 1.4050 N.3 1 noname -0.0226 5 N2 1.6968 1.7439 1.5451 N.2 1 noname -0.3216 6 N3 -2.5432 -0.6678 1.5163 N.3 1 noname 0.0056 7 N4 -5.7361 -1.3647 4.6796 N.3 1 noname 0.0310 8 N5 -4.0650 -0.7546 3.2509 N.2 1 noname -0.2325 9 N6 -10.3087 -6.1546 4.4285 N.3 1 noname -0.0105 10 N7 -3.4958 -1.3082 5.4585 N.2 1 noname -0.2573 11 C1 1.4901 -0.3474 0.9176 C.2 1 noname -0.0231 12 C2 2.8461 -0.0466 1.0055 C.2 1 noname -0.0631 13 C3 0.7892 0.7968 1.2652 C.2 1 noname 0.0071 14 C4 -1.2942 -0.4326 1.0734 C.2 1 noname -0.0111 15 C5 -0.6235 0.7968 1.3143 C.2 1 noname -0.0003 16 C6 0.8141 -1.5372 0.5838 C.2 1 noname -0.0297 17 C7 -0.5898 -1.5689 0.6406 C.2 1 noname -0.0405 18 C8 -7.9307 -4.4040 4.8711 C.2 1 noname 0.0094 19 C9 3.9249 -1.0077 0.6800 C.3 1 noname 0.0195 20 C10 -7.0117 -5.3958 4.3954 C.2 1 noname -0.0055 21 C11 -6.1424 -2.6901 4.6791 C.2 1 noname -0.0162 22 C12 -7.4715 -3.0697 5.0354 C.2 1 noname 0.0145 23 C13 4.0653 2.0443 1.6472 C.3 1 noname -0.0369 24 C14 -5.6958 -5.0190 4.0567 C.2 1 noname -0.0438 25 C15 -5.2648 -3.7106 4.2200 C.2 1 noname -0.0265 26 C16 -2.7736 -0.7774 2.8577 C.2 1 noname 0.0395 27 C17 -7.2602 -6.8246 4.1784 C.3 1 noname 0.0107 28 C18 -4.4411 -1.0279 4.5182 C.2 1 noname 0.0843 29 C19 -1.7724 -1.0129 3.8412 C.2 1 noname -0.0249 30 C20 -2.1700 -1.3016 5.1584 C.2 1 noname 0.0082 31 H1 -1.1295 1.6438 1.5768 H 1 noname 0.0662 32 H2 1.3223 -2.3883 0.3453 H 1 noname 0.0630 33 H3 -1.0795 -2.4444 0.4400 H 1 noname 0.0639 34 H4 3.7979 -1.3383 -0.3514 H 1 noname 0.0293 35 H5 4.9259 -0.5789 0.7719 H 1 noname 0.0293 36 H6 3.8627 -1.8707 1.3438 H 1 noname 0.0293 37 H7 -8.0912 -2.3296 5.4175 H 1 noname 0.0656 38 H8 4.0701 2.3778 2.6839 H 1 noname 0.0453 39 H9 4.0479 2.9074 0.9845 H 1 noname 0.0453 40 H10 5.0104 1.5120 1.4694 H 1 noname 0.0453 41 H11 -3.2516 -0.9309 0.8763 H 1 noname 0.1357 42 H12 -5.0113 -5.6798 3.6651 H 1 noname 0.0626 43 H13 -4.2882 -3.5271 3.9624 H 1 noname 0.0639 44 H14 -6.4114 -0.6519 4.6318 H 1 noname 0.1373 45 H15 -6.4591 -7.4041 4.6524 H 1 noname 0.0280 46 H16 -8.1713 -7.1863 4.5900 H 1 noname 0.0280 47 H17 -7.2163 -7.0387 3.1070 H 1 noname 0.0280 48 H18 -0.7754 -1.0196 3.6183 H 1 noname 0.0672 49 H19 -11.3354 -6.1854 4.4921 H 1 noname 0.1404 50 H20 -9.9835 -6.9783 4.9264 H 1 noname 0.1404 51 H21 -1.4373 -1.5545 5.8519 H 1 noname 0.0841 @BOND 1 1 2 2 2 1 3 2 3 1 9 1 4 1 18 1 5 4 5 1 6 4 12 1 7 4 23 1 8 5 13 2 9 6 14 1 10 6 26 1 11 6 41 1 12 7 21 1 13 7 28 1 14 7 44 1 15 8 26 2 16 8 28 1 17 9 49 1 18 9 50 1 19 10 28 2 20 10 30 1 21 11 12 2 22 11 13 1 23 11 16 1 24 12 19 1 25 13 15 1 26 14 15 2 27 14 17 1 28 15 31 1 29 16 17 2 30 16 32 1 31 17 33 1 32 18 20 2 33 18 22 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 24 1 38 20 27 1 39 21 22 2 40 21 25 1 41 22 37 1 42 23 38 1 43 23 39 1 44 23 40 1 45 24 25 2 46 24 42 1 47 25 43 1 48 26 29 1 49 27 45 1 50 27 46 1 51 27 47 1 52 29 30 2 53 29 48 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1