@MOLECULE 112500545 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8320 -2.6055 1.6686 S 1 noname -0.1165 2 O1 -7.9064 -1.8805 0.2358 O.2 1 noname -0.1975 3 O2 -7.1751 -4.0527 1.4277 O.2 1 noname -0.1975 4 O3 -13.5042 -2.8422 3.4615 O.3 1 noname -0.2664 5 O4 -9.5573 -0.9049 8.2708 O.2 1 noname -0.2520 6 N1 -6.8506 -1.6395 2.7763 N.3 1 noname 0.0099 7 N2 -4.8422 0.4941 2.4598 N.3 1 noname -0.3091 8 N3 -12.5769 -2.2548 6.0671 N.3 1 noname 0.0818 9 N4 -12.3611 -1.0837 9.3493 N.3 1 noname 0.0095 10 N5 -13.6394 -1.3600 9.3202 N.2 1 noname -0.2887 11 N6 -10.3169 -1.7485 6.2902 N.2 1 noname -0.1553 12 C1 -4.4963 -0.7865 3.1322 C.3 1 noname 0.0184 13 C2 -6.2738 0.8041 2.1707 C.3 1 noname 0.0184 14 C3 -5.3965 -1.9368 2.6369 C.3 1 noname 0.0317 15 C4 -7.3004 -0.2161 2.7180 C.3 1 noname 0.0317 16 C5 -3.0445 -1.1404 2.8087 C.3 1 noname -0.0485 17 C6 -6.4578 0.9020 0.6525 C.3 1 noname -0.0485 18 C7 -9.4767 -2.8359 2.3154 C.2 1 noname 0.0139 19 C8 -9.8177 -2.5436 3.6427 C.2 1 noname 0.0451 20 C9 -10.4726 -3.3048 1.4501 C.2 1 noname 0.0284 21 C10 -11.1399 -2.6152 4.1245 C.2 1 noname 0.0233 22 C11 -12.1728 -3.0133 3.1943 C.2 1 noname 0.0500 23 C12 -11.3414 -2.2117 5.4916 C.2 1 noname 0.0288 24 C13 -11.8083 -3.4380 1.8781 C.2 1 noname 0.0018 25 C14 -12.7986 -1.8789 7.3401 C.2 1 noname 0.0596 26 C15 -15.2646 -2.3783 7.6825 C.3 1 noname 0.0537 27 C16 -13.9548 -1.8709 8.1099 C.2 1 noname 0.0451 28 C17 -16.2753 -1.2316 7.5252 C.3 1 noname -0.0415 29 C18 -11.7969 -1.3915 8.1543 C.2 1 noname -0.0286 30 C19 -10.5072 -1.3386 7.5774 C.2 1 noname 0.1190 31 C20 -17.6248 -1.7987 7.0800 C.3 1 noname -0.0624 32 C21 -15.7658 -0.2433 6.4743 C.3 1 noname -0.0624 33 C22 -11.7363 -0.5499 10.5239 C.3 1 noname -0.0274 34 C23 -14.0849 -4.0789 3.9598 C.3 1 noname 0.0531 35 C24 -15.5714 -3.8633 4.2509 C.3 1 noname -0.0319 36 C25 -16.1823 -5.1643 4.7752 C.3 1 noname -0.0632 37 H1 -4.5950 -0.6648 4.2135 H 1 noname 0.0475 38 H2 -6.5074 1.7831 2.5868 H 1 noname 0.0475 39 H3 -5.1576 -2.8474 3.1862 H 1 noname 0.0461 40 H4 -5.2099 -2.0819 1.5728 H 1 noname 0.0461 41 H5 -8.2221 -0.1497 2.1399 H 1 noname 0.0461 42 H6 -7.4364 0.0866 3.7562 H 1 noname 0.0461 43 H7 -4.4219 1.2722 2.9720 H 1 noname 0.1228 44 H8 -7.4998 1.1283 0.4267 H 1 noname 0.0247 45 H9 -6.1838 -0.0468 0.1913 H 1 noname 0.0247 46 H10 -5.8206 1.6943 0.2596 H 1 noname 0.0247 47 H11 -2.7816 -2.0785 3.2977 H 1 noname 0.0247 48 H12 -2.9283 -1.2478 1.7303 H 1 noname 0.0247 49 H13 -2.3885 -0.3473 3.1676 H 1 noname 0.0247 50 H14 -9.0779 -2.2218 4.2772 H 1 noname 0.0647 51 H15 -10.2179 -3.5112 0.4843 H 1 noname 0.0640 52 H16 -12.5215 -3.7912 1.2184 H 1 noname 0.0650 53 H17 -15.6358 -3.0914 8.4187 H 1 noname 0.0335 54 H18 -15.1687 -2.8179 6.6897 H 1 noname 0.0335 55 H19 -16.3939 -0.7183 8.4794 H 1 noname 0.0301 56 H20 -13.3198 -2.5627 5.5506 H 1 noname 0.0653 57 H21 -16.4827 0.5701 6.3626 H 1 noname 0.0233 58 H22 -18.3418 -0.9853 6.9683 H 1 noname 0.0233 59 H23 -17.9878 -2.5029 7.8286 H 1 noname 0.0233 60 H24 -17.5062 -2.3120 6.1257 H 1 noname 0.0233 61 H25 -15.6472 -0.7566 5.5200 H 1 noname 0.0233 62 H26 -14.8044 0.1608 6.7914 H 1 noname 0.0233 63 H27 -11.2983 0.4211 10.2931 H 1 noname 0.0453 64 H28 -12.4813 -0.4346 11.3112 H 1 noname 0.0453 65 H29 -10.9543 -1.2305 10.8606 H 1 noname 0.0453 66 H30 -13.9713 -4.8617 3.2098 H 1 noname 0.0571 67 H31 -13.5747 -4.3766 4.8759 H 1 noname 0.0571 68 H32 -16.0815 -3.5655 3.3349 H 1 noname 0.0287 69 H33 -15.6849 -3.0805 5.0009 H 1 noname 0.0287 70 H34 -17.2413 -5.0107 4.9826 H 1 noname 0.0231 71 H35 -16.0688 -5.9471 4.0252 H 1 noname 0.0231 72 H36 -15.6721 -5.4620 5.6913 H 1 noname 0.0231 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 18 1 5 4 22 1 6 4 34 1 7 5 30 2 8 6 14 1 9 6 15 1 10 7 12 1 11 7 13 1 12 7 43 1 13 8 23 1 14 8 25 1 15 8 56 1 16 9 10 1 17 9 29 1 18 9 33 1 19 10 27 2 20 11 23 2 21 11 30 1 22 12 14 1 23 12 16 1 24 12 37 1 25 13 15 1 26 13 17 1 27 13 38 1 28 14 39 1 29 14 40 1 30 15 41 1 31 15 42 1 32 16 47 1 33 16 48 1 34 16 49 1 35 17 44 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 20 1 40 19 21 1 41 19 50 1 42 20 24 2 43 20 51 1 44 21 22 2 45 21 23 1 46 22 24 1 47 24 52 1 48 25 27 1 49 25 29 2 50 26 27 1 51 26 28 1 52 26 53 1 53 26 54 1 54 28 31 1 55 28 32 1 56 28 55 1 57 29 30 1 58 31 58 1 59 31 59 1 60 31 60 1 61 32 57 1 62 32 61 1 63 32 62 1 64 33 63 1 65 33 64 1 66 33 65 1 67 34 35 1 68 34 66 1 69 34 67 1 70 35 36 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 @SUBSTRUCTURE 1 noname 1