@MOLECULE 118796423 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.9339 -2.5346 -0.4955 O.2 1 noname -0.2616 2 O2 0.9797 0.9128 0.1571 O.3 1 noname -0.3319 3 N1 6.9071 -0.6054 -1.6634 N.3 1 noname -0.3028 4 N2 3.3330 -0.7134 0.2227 N.3 1 noname -0.1232 5 C1 4.4298 -1.6081 -0.2142 C.3 1 noname 0.0250 6 C2 5.7267 -1.2433 0.5867 C.3 1 noname -0.0237 7 C3 4.5974 -1.6693 -1.7788 C.3 1 noname -0.0237 8 C4 7.0499 -1.0693 -0.2390 C.3 1 noname -0.0003 9 C5 5.5744 -0.6137 -2.3354 C.3 1 noname -0.0003 10 C6 7.5184 0.7145 -1.8097 C.3 1 noname 0.0023 11 C7 9.0024 0.6323 -1.4465 C.3 1 noname 0.0131 12 C8 3.4843 0.4750 0.8229 C.2 1 noname -0.0203 13 C9 2.0485 -1.3499 -0.1137 C.2 1 noname 0.1277 14 C10 9.6130 1.9505 -1.5926 C.2 1 noname -0.0570 15 C11 4.6052 1.2518 0.5539 C.2 1 noname -0.0334 16 C12 2.5204 0.9311 1.7145 C.2 1 noname -0.0334 17 C13 0.9353 -0.4414 0.0503 C.2 1 noname 0.0832 18 C14 10.9640 2.1251 -1.3165 C.2 1 noname -0.0637 19 C15 8.8432 3.0308 -2.0078 C.2 1 noname -0.0637 20 C16 4.7621 2.4846 1.1766 C.2 1 noname -0.0537 21 C17 2.6773 2.1639 2.3371 C.2 1 noname -0.0537 22 C18 -0.3501 -0.9258 0.1986 C.2 1 noname 0.0403 23 C19 3.7982 2.9406 2.0682 C.2 1 noname -0.0601 24 C20 11.5453 3.3800 -1.4556 C.2 1 noname -0.0630 25 C21 9.4244 4.2857 -2.1469 C.2 1 noname -0.0630 26 C22 -1.1192 0.1901 0.4484 C.2 1 noname 0.0131 27 C23 10.7755 4.4604 -1.8708 C.2 1 noname -0.0684 28 C24 -0.2846 1.3104 0.4153 C.2 1 noname 0.0594 29 H1 4.1043 -2.6253 0.0035 H 1 noname 0.0477 30 H2 3.6235 -1.5491 -2.2535 H 1 noname 0.0296 31 H3 5.5475 -0.3462 1.1792 H 1 noname 0.0296 32 H4 5.8912 -2.0105 1.3433 H 1 noname 0.0296 33 H5 5.0359 -2.6418 -2.0027 H 1 noname 0.0296 34 H6 7.6181 -1.9992 -0.2149 H 1 noname 0.0431 35 H7 7.6649 -0.3466 0.2973 H 1 noname 0.0431 36 H8 5.1228 0.3754 -2.2589 H 1 noname 0.0431 37 H9 5.7047 -0.7249 -3.4118 H 1 noname 0.0431 38 H10 7.0205 1.4212 -1.1458 H 1 noname 0.0434 39 H11 7.4150 1.0506 -2.8414 H 1 noname 0.0434 40 H12 9.1059 0.2963 -0.4148 H 1 noname 0.0329 41 H13 9.5004 -0.0743 -2.1105 H 1 noname 0.0329 42 H14 5.3125 0.9172 -0.1003 H 1 noname 0.0639 43 H15 1.6978 0.3610 1.9119 H 1 noname 0.0639 44 H16 11.5289 1.3323 -1.0118 H 1 noname 0.0625 45 H17 7.8518 2.9027 -2.2104 H 1 noname 0.0625 46 H18 5.5846 3.0546 0.9792 H 1 noname 0.0623 47 H19 1.9699 2.4985 2.9914 H 1 noname 0.0623 48 H20 -0.6611 -1.8952 0.1369 H 1 noname 0.0652 49 H21 3.9133 3.8453 2.5251 H 1 noname 0.0622 50 H22 12.5367 3.5082 -1.2529 H 1 noname 0.0622 51 H23 8.8596 5.0785 -2.4516 H 1 noname 0.0622 52 H24 -2.1235 0.1971 0.6266 H 1 noname 0.0644 53 H25 11.2020 5.3813 -1.9728 H 1 noname 0.0622 54 H26 -0.5829 2.2746 0.5627 H 1 noname 0.0900 @BOND 1 1 13 2 2 2 17 1 3 2 28 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 7 1 12 5 29 1 13 6 8 1 14 6 31 1 15 6 32 1 16 7 9 1 17 7 30 1 18 7 33 1 19 8 34 1 20 8 35 1 21 9 36 1 22 9 37 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 14 1 27 11 40 1 28 11 41 1 29 12 15 2 30 12 16 1 31 13 17 1 32 14 18 2 33 14 19 1 34 15 20 1 35 15 42 1 36 16 21 2 37 16 43 1 38 17 22 2 39 18 24 1 40 18 44 1 41 19 25 2 42 19 45 1 43 20 23 2 44 20 46 1 45 21 23 1 46 21 47 1 47 22 26 1 48 22 48 1 49 23 49 1 50 24 27 2 51 24 50 1 52 25 27 1 53 25 51 1 54 26 28 2 55 26 52 1 56 27 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1