@MOLECULE 50184769 57 60 1 SMALL USER_CHARGES @ATOM 1 N1 -1.2583 7.8135 -8.6830 N.2 1 noname -0.2590 2 C1 -1.0097 9.1277 -8.3975 C.2 1 noname 0.0614 3 C2 -1.0922 6.7909 -7.7907 C.2 1 noname 0.0604 4 N2 -1.1900 10.0807 -9.3222 N.3 1 noname -0.1091 5 C3 -0.5548 9.4526 -7.0915 C.2 1 noname 0.0008 6 N3 -0.6581 7.0870 -6.5236 N.2 1 noname -0.2417 7 C4 -0.4049 8.3962 -6.1888 C.2 1 noname 0.1189 8 C5 -0.2175 10.6432 -6.4444 C.2 1 noname 0.0501 9 N4 -0.0141 8.9949 -5.0413 N.3 1 noname 0.0289 10 N5 0.1004 10.2755 -5.1907 N.2 1 noname -0.3042 11 C6 -0.1876 11.9898 -6.8663 C.2 1 noname -0.0369 12 C7 0.1988 8.4335 -3.7777 C.3 1 noname -0.0080 13 C8 0.2287 13.0483 -5.9687 C.2 1 noname -0.0302 14 C9 -0.5831 12.3027 -8.2187 C.2 1 noname -0.0302 15 C10 1.6854 8.4597 -3.4049 C.3 1 noname 0.0161 16 C11 0.2474 14.4071 -6.4272 C.2 1 noname -0.0568 17 C12 -0.5653 13.6486 -8.6746 C.2 1 noname -0.0568 18 N6 1.9649 7.5181 -2.2764 N.3 1 noname -0.3015 19 C13 -0.1509 14.6740 -7.7716 C.2 1 noname -0.0438 20 C14 3.2733 7.9134 -1.6434 C.3 1 noname -0.0002 21 C15 1.7536 6.0661 -2.6564 C.3 1 noname -0.0002 22 C16 -0.1339 16.0555 -8.2439 C.3 1 noname -0.0004 23 C17 4.1684 6.7533 -1.1215 C.3 1 noname -0.0246 24 C18 3.0389 5.2964 -3.0479 C.3 1 noname -0.0246 25 C19 4.1589 5.4768 -1.9950 C.3 1 noname 0.0114 26 N7 5.4623 5.3162 -2.6376 N.3 1 noname -0.3062 27 C20 6.4992 5.1983 -1.6137 C.3 1 noname -0.0133 28 C21 5.7377 6.4801 -3.4784 C.3 1 noname -0.0133 29 H1 -1.3014 5.7620 -8.0833 H 1 noname 0.1062 30 H2 -0.3985 10.6024 -9.6707 H 1 noname 0.1258 31 H3 -2.1174 10.2772 -9.6707 H 1 noname 0.1258 32 H4 -0.3333 9.0897 -3.0890 H 1 noname 0.0504 33 H5 -0.1045 7.3918 -3.8820 H 1 noname 0.0504 34 H6 0.5286 12.8216 -4.9456 H 1 noname 0.0629 35 H7 -0.8985 11.5146 -8.9024 H 1 noname 0.0629 36 H8 2.2350 8.0735 -4.2633 H 1 noname 0.0447 37 H9 1.8999 9.4585 -3.0248 H 1 noname 0.0447 38 H10 0.5573 15.2186 -5.7688 H 1 noname 0.0625 39 H11 -0.8632 13.8894 -9.6951 H 1 noname 0.0625 40 H12 3.8361 8.3866 -2.4480 H 1 noname 0.0431 41 H13 2.9896 8.4911 -0.7637 H 1 noname 0.0431 42 H14 1.3802 5.5863 -1.7517 H 1 noname 0.0431 43 H15 1.1352 6.0937 -3.5536 H 1 noname 0.0431 44 H16 -0.1255 16.7316 -7.3890 H 1 noname 0.0279 45 H17 0.7583 16.2220 -8.8476 H 1 noname 0.0279 46 H18 -1.0216 16.2440 -8.8476 H 1 noname 0.0279 47 H19 5.1912 7.1277 -1.1647 H 1 noname 0.0295 48 H20 3.7372 6.4550 -0.1659 H 1 noname 0.0295 49 H21 2.7770 4.2384 -3.0373 H 1 noname 0.0295 50 H22 3.4044 5.7582 -3.9651 H 1 noname 0.0295 51 H23 3.9921 4.6676 -1.2841 H 1 noname 0.0467 52 H24 6.0418 5.2503 -0.6257 H 1 noname 0.0394 53 H25 7.0139 4.2441 -1.7260 H 1 noname 0.0394 54 H26 7.2150 6.0127 -1.7260 H 1 noname 0.0394 55 H27 5.9423 7.3445 -2.8467 H 1 noname 0.0394 56 H28 6.6042 6.2768 -4.1077 H 1 noname 0.0394 57 H29 4.8721 6.6868 -4.1077 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 10 1 14 11 13 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 23 25 1 28 24 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1