@MOLECULE 111664 50 53 1 SMALL USER_CHARGES @ATOM 1 N1 -3.1669 -2.5948 1.5424 N.2 1 noname -0.2403 2 C1 -3.7021 -2.1042 0.3739 C.2 1 noname 0.0564 3 C2 -3.6713 -3.7001 2.1500 C.2 1 noname 0.0410 4 N2 -3.0171 -1.0863 -0.1968 N.3 1 noname -0.0883 5 C3 -4.8430 -2.7247 -0.2127 C.2 1 noname 0.0229 6 N3 -4.7377 -4.3252 1.5777 N.2 1 noname -0.2610 7 C4 -3.4515 0.2701 -0.0099 C.3 1 noname 0.0174 8 C5 -1.8100 -1.4538 -0.8924 C.3 1 noname 0.0174 9 C6 -5.4018 -2.2932 -1.2941 C.1 1 noname -0.0112 10 C7 -5.3414 -3.8827 0.4319 C.2 1 noname 0.0319 11 C8 -2.2469 1.2338 0.1599 C.3 1 noname 0.0118 12 C9 -0.6204 -0.7974 -0.1437 C.3 1 noname 0.0118 13 C10 -5.9026 -1.8547 -2.2984 C.1 1 noname -0.0264 14 C11 -6.4883 -4.5979 -0.1204 C.3 1 noname 0.0469 15 N4 -0.9013 0.5903 0.3783 N.3 1 noname -0.2977 16 C12 -6.4463 -1.3769 -3.3830 C.2 1 noname -0.0258 17 C13 -6.0812 -6.0346 -0.4535 C.3 1 noname -0.0597 18 C14 0.1916 1.4987 -0.0645 C.3 1 noname 0.0098 19 C15 -6.2465 -0.0069 -3.7190 C.2 1 noname 0.0130 20 C16 -7.2334 -2.2328 -4.2155 C.2 1 noname -0.0243 21 C17 0.2648 2.8513 0.6831 C.3 1 noname -0.0360 22 C18 1.2352 1.7333 1.0410 C.3 1 noname -0.0360 23 N5 -6.8514 0.4245 -4.8769 N.2 1 noname -0.2633 24 C19 -7.8424 -1.7534 -5.4027 C.2 1 noname -0.0315 25 C20 -7.6207 -0.3752 -5.7087 C.2 1 noname 0.0173 26 N6 -8.1637 0.1517 -6.8147 N.3 1 noname -0.1209 27 H1 -3.2313 -4.0759 3.0737 H 1 noname 0.1062 28 H2 -3.9586 0.5330 -0.9383 H 1 noname 0.0448 29 H3 -4.0044 0.2611 0.9294 H 1 noname 0.0448 30 H4 -1.7242 -2.5358 -0.7925 H 1 noname 0.0448 31 H5 -1.8850 -1.0021 -1.8816 H 1 noname 0.0448 32 H6 -2.1505 1.7609 -0.7893 H 1 noname 0.0444 33 H7 -2.4384 1.7921 1.0762 H 1 noname 0.0444 34 H8 -0.4454 -1.4059 0.7435 H 1 noname 0.0444 35 H9 0.1714 -0.6696 -0.8819 H 1 noname 0.0444 36 H10 -7.2274 -4.6422 0.6795 H 1 noname 0.0329 37 H11 -6.7297 -4.0982 -1.0585 H 1 noname 0.0329 38 H12 -5.9236 -6.5911 0.4704 H 1 noname 0.0234 39 H13 -6.8713 -6.5107 -1.0341 H 1 noname 0.0234 40 H14 -5.1588 -6.0256 -1.0341 H 1 noname 0.0234 41 H15 0.1807 1.1896 -1.1097 H 1 noname 0.0467 42 H16 -5.6556 0.6822 -3.1156 H 1 noname 0.0853 43 H17 -7.3727 -3.2777 -3.9379 H 1 noname 0.0637 44 H18 0.6906 3.6811 0.1188 H 1 noname 0.0283 45 H19 -0.5289 3.0350 1.4071 H 1 noname 0.0283 46 H20 1.0410 1.2280 1.9871 H 1 noname 0.0283 47 H21 2.2605 1.8740 0.6988 H 1 noname 0.0283 48 H22 -8.4427 -2.4030 -6.0397 H 1 noname 0.0656 49 H23 -9.1535 0.3503 -6.8460 H 1 noname 0.1257 50 H24 -7.5831 0.3503 -7.6170 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 21 22 1 27 23 25 2 28 24 25 1 29 25 26 1 30 3 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 14 36 1 40 14 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 26 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1