@MOLECULE 76968506 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 2.0528 0.0494 -0.3985 N.3 1 noname -0.2953 2 C1 0.7137 -0.1980 -1.0796 C.3 1 noname 0.0352 3 C2 1.0685 1.2293 1.5571 C.3 1 noname 0.0474 4 C3 2.2080 1.1400 0.5188 C.3 1 noname 0.0098 5 C4 -0.1584 0.3695 1.2816 C.2 1 noname -0.0458 6 C5 -0.3496 -0.2970 0.0015 C.2 1 noname -0.0445 7 C6 0.8668 -1.4779 -2.0209 C.3 1 noname -0.0333 8 C7 3.2996 -0.0323 -1.1945 C.3 1 noname -0.0011 9 C8 2.1369 -2.3422 -1.7208 C.3 1 noname -0.0503 10 C9 3.4587 -1.5089 -1.6547 C.3 1 noname -0.0403 11 C10 0.7686 2.6673 1.9696 C.2 1 noname -0.0554 12 C11 -1.1561 0.1620 2.3143 C.2 1 noname -0.0505 13 C12 -1.2386 0.7350 3.6812 C.3 1 noname 0.0095 14 C13 0.1107 2.8992 3.2319 C.2 1 noname -0.0528 15 C14 -1.5537 -1.0524 -0.2065 C.2 1 noname -0.0587 16 C15 -0.2258 1.7953 4.1658 C.3 1 noname 0.0093 17 C16 -2.2948 -0.6456 2.0665 C.2 1 noname -0.0632 18 C17 -2.5099 -1.2450 0.8091 C.2 1 noname -0.0628 19 C18 1.1287 3.8251 1.1776 C.2 1 noname -0.0585 20 C19 -0.1558 4.2184 3.6907 C.2 1 noname -0.0639 21 C20 0.8761 5.1218 1.6728 C.2 1 noname -0.0684 22 C21 0.2394 5.3256 2.9061 C.2 1 noname -0.0651 23 H1 0.4181 0.6568 -1.7239 H 1 noname 0.0518 24 H2 1.5848 0.7032 2.3696 H 1 noname 0.0415 25 H3 2.2678 2.0761 -0.0365 H 1 noname 0.0440 26 H4 3.1848 1.0882 0.9997 H 1 noname 0.0440 27 H5 -0.0243 -2.0999 -1.9361 H 1 noname 0.0286 28 H6 0.9918 -1.0962 -3.0342 H 1 noname 0.0286 29 H7 3.2157 0.6136 -2.0684 H 1 noname 0.0430 30 H8 4.1716 0.2780 -0.6187 H 1 noname 0.0430 31 H9 1.9981 -2.8783 -0.7820 H 1 noname 0.0268 32 H10 2.2334 -3.1286 -2.4693 H 1 noname 0.0268 33 H11 3.9539 -1.5356 -2.6254 H 1 noname 0.0279 34 H12 4.1015 -2.0308 -0.9459 H 1 noname 0.0279 35 H13 -2.2525 1.0900 3.8657 H 1 noname 0.0319 36 H14 -1.2099 -0.1036 4.3769 H 1 noname 0.0319 37 H15 -1.7222 -1.4647 -1.1241 H 1 noname 0.0626 38 H16 -0.5625 2.2123 5.1149 H 1 noname 0.0319 39 H17 0.6985 1.2273 4.2718 H 1 noname 0.0319 40 H18 -2.9725 -0.7959 2.8138 H 1 noname 0.0625 41 H19 -3.3430 -1.8080 0.6379 H 1 noname 0.0622 42 H20 1.5643 3.7033 0.2633 H 1 noname 0.0625 43 H21 -0.6300 4.3650 4.5818 H 1 noname 0.0625 44 H22 1.1631 5.9303 1.1210 H 1 noname 0.0622 45 H23 0.0616 6.2739 3.2371 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 2 6 1 5 2 7 1 6 2 23 1 7 3 4 1 8 3 5 1 9 3 11 1 10 3 24 1 11 4 25 1 12 4 26 1 13 5 6 1 14 5 12 2 15 6 15 2 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 10 1 23 9 31 1 24 9 32 1 25 10 33 1 26 10 34 1 27 11 14 1 28 11 19 2 29 12 13 1 30 12 17 1 31 13 16 1 32 13 35 1 33 13 36 1 34 14 16 1 35 14 20 2 36 15 18 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 18 2 41 17 40 1 42 18 41 1 43 19 21 1 44 19 42 1 45 20 22 1 46 20 43 1 47 21 22 2 48 21 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1