@MOLECULE 50362941 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 0.2302 2.2946 -1.3530 O.2 1 noname -0.2499 2 C1 0.6068 1.2549 -0.7700 C.2 1 noname 0.1387 3 N1 0.9196 0.0943 -1.3756 N.3 1 noname -0.0778 4 N2 0.7631 1.1220 0.5672 N.3 1 noname -0.0857 5 C2 1.2681 -0.7955 -0.4184 C.2 1 noname 0.0950 6 C3 0.7705 -0.1571 -2.7662 C.3 1 noname 0.0166 7 C4 1.1825 -0.1284 0.7959 C.2 1 noname 0.0852 8 N3 1.6046 -2.1187 -0.3976 N.2 1 noname -0.1998 9 C5 -0.6316 -0.7217 -3.0633 C.3 1 noname -0.0276 10 N4 1.4974 -0.7525 1.9601 N.2 1 noname -0.2042 11 C6 1.9090 -2.8021 0.7572 C.2 1 noname 0.0501 12 C7 -0.9114 -0.8112 -4.5960 C.3 1 noname -0.0492 13 C8 -0.8900 -2.0174 -2.2244 C.3 1 noname -0.0492 14 C9 1.8665 -2.0646 1.9849 C.2 1 noname 0.0381 15 C10 2.2579 -4.1969 0.6933 C.2 1 noname -0.0145 16 C11 -1.7697 -2.0500 -5.0045 C.3 1 noname -0.0530 17 C12 -0.5738 -3.3102 -2.9959 C.3 1 noname -0.0530 18 C13 1.6384 -5.0276 -0.2996 C.2 1 noname -0.0123 19 C14 3.2220 -4.7585 1.6078 C.2 1 noname -0.0131 20 C15 -1.3602 -3.3993 -4.3296 C.3 1 noname -0.0533 21 C16 2.0079 -6.3967 -0.3169 C.2 1 noname -0.0862 22 C17 3.5905 -6.1263 1.5939 C.2 1 noname -0.0016 23 N5 1.6101 -7.4013 -1.1056 N.3 1 noname -0.0441 24 C18 2.9418 -6.9023 0.6032 C.2 1 noname 0.0080 25 C19 2.2744 -8.4994 -0.6861 C.2 1 noname -0.0160 26 N6 3.0847 -8.2085 0.3515 N.2 1 noname -0.2520 27 N7 2.1454 -9.7175 -1.2294 N.3 1 noname -0.1057 28 H1 0.5965 1.8292 1.2687 H 1 noname 0.1401 29 H2 0.8471 0.8206 -3.2418 H 1 noname 0.0443 30 H3 1.5010 -0.9332 -2.9948 H 1 noname 0.0443 31 H4 -1.3815 -0.0095 -2.7190 H 1 noname 0.0316 32 H5 -1.5144 0.0633 -4.8405 H 1 noname 0.0270 33 H6 0.0605 -0.9526 -5.0687 H 1 noname 0.0270 34 H7 -0.1845 -1.9902 -1.3940 H 1 noname 0.0270 35 H8 -1.9618 -2.0464 -2.0282 H 1 noname 0.0270 36 H9 2.1178 -2.5070 2.9489 H 1 noname 0.0863 37 H10 -2.7766 -1.8378 -4.6452 H 1 noname 0.0267 38 H11 -1.5895 -2.1903 -6.0703 H 1 noname 0.0267 39 H12 0.4809 -3.2511 -3.2645 H 1 noname 0.0267 40 H13 -0.9325 -4.1292 -2.3724 H 1 noname 0.0267 41 H14 0.9150 -4.6336 -1.0135 H 1 noname 0.0650 42 H15 3.6972 -4.1153 2.3485 H 1 noname 0.0630 43 H16 -2.2995 -3.8880 -4.0706 H 1 noname 0.0266 44 H17 -0.6736 -3.8745 -5.0302 H 1 noname 0.0266 45 H18 4.3155 -6.5480 2.2900 H 1 noname 0.0646 46 H19 0.9444 -7.3428 -1.8630 H 1 noname 0.1553 47 H20 1.2270 -10.0844 -1.4342 H 1 noname 0.1270 48 H21 2.9666 -10.2687 -1.4342 H 1 noname 0.1270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 25 26 2 32 4 28 1 33 6 29 1 34 6 30 1 35 9 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 14 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 27 47 1 52 27 48 1 @SUBSTRUCTURE 1 noname 1