@MOLECULE 136383 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1385 -4.2423 1.5694 O.2 1 noname -0.2716 2 C1 -0.3946 -4.3640 0.5722 C.2 1 noname 0.0492 3 N1 -0.3480 -3.5782 -0.6176 N.3 1 noname -0.0953 4 N2 0.6556 -5.3487 0.3192 N.3 1 noname -0.0549 5 C2 -0.2064 -2.1898 -0.6120 C.2 1 noname 0.0793 6 C3 -0.3287 -4.5138 -1.7115 C.3 1 noname 0.0402 7 C4 0.4465 -5.6767 -1.0942 C.3 1 noname 0.0209 8 N3 -0.6286 -1.5292 0.5224 N.2 1 noname -0.1935 9 C5 0.3687 -1.4425 -1.6912 C.2 1 noname 0.0194 10 C6 0.3182 -4.2566 -3.0956 C.3 1 noname -0.0292 11 C7 -0.4899 -0.1837 0.6026 C.2 1 noname 0.0183 12 C8 0.4908 -0.0473 -1.5795 C.2 1 noname -0.0355 13 C9 0.1299 -5.4884 -3.9834 C.3 1 noname -0.0612 14 C10 1.8125 -3.9805 -2.9169 C.3 1 noname -0.0612 15 N4 0.0467 0.5181 -0.4230 N.3 1 noname -0.0607 16 C11 -0.8169 0.6998 1.6216 C.2 1 noname 0.0610 17 N5 0.0804 1.7763 -0.1556 N.2 1 noname -0.2973 18 C12 -1.3933 0.3851 2.8834 C.2 1 noname -0.0277 19 C13 -0.4342 1.9364 1.0784 C.2 1 noname 0.0443 20 C14 -1.6515 1.4574 3.8037 C.2 1 noname -0.0256 21 C15 -1.6811 -0.9849 3.2015 C.2 1 noname -0.0256 22 C16 -2.1889 1.1670 5.0717 C.2 1 noname -0.0241 23 C17 -2.2122 -1.2947 4.4598 C.2 1 noname -0.0241 24 C18 -2.4704 -0.2105 5.3585 C.2 1 noname -0.0118 25 C19 -3.2485 -0.5490 6.4838 C.2 1 noname -0.0332 26 N6 -3.4181 -1.8047 6.9554 N.2 1 noname -0.2368 27 N7 -4.0928 0.3073 7.0925 N.3 1 noname -0.0439 28 C20 -4.5108 -1.7766 7.7221 C.2 1 noname 0.0067 29 C21 -4.9297 -0.4534 7.8067 C.2 1 noname -0.0813 30 H1 1.3490 -5.7103 0.9582 H 1 noname 0.1324 31 H2 -1.3900 -4.5364 -1.9589 H 1 noname 0.0493 32 H3 1.4330 -5.7067 -1.5568 H 1 noname 0.0450 33 H4 -0.1939 -6.5585 -1.1185 H 1 noname 0.0450 34 H5 0.7140 -1.9367 -2.5993 H 1 noname 0.0670 35 H6 -0.1492 -3.3962 -3.5746 H 1 noname 0.0314 36 H7 0.9166 0.5768 -2.3652 H 1 noname 0.0815 37 H8 -0.0050 -6.3703 -3.3573 H 1 noname 0.0234 38 H9 -0.7496 -5.3516 -4.6128 H 1 noname 0.0234 39 H10 1.0099 -5.6207 -4.6128 H 1 noname 0.0234 40 H11 2.0492 -3.9368 -1.8538 H 1 noname 0.0234 41 H12 2.3881 -4.7792 -3.3847 H 1 noname 0.0234 42 H13 2.0646 -3.0289 -3.3847 H 1 noname 0.0234 43 H14 -0.5260 2.9100 1.5599 H 1 noname 0.0864 44 H15 -1.4393 2.4934 3.5394 H 1 noname 0.0629 45 H16 -1.4966 -1.7887 2.4888 H 1 noname 0.0629 46 H17 -2.3764 1.9642 5.7910 H 1 noname 0.0630 47 H18 -2.4152 -2.3317 4.7273 H 1 noname 0.0630 48 H19 -4.0974 1.3152 7.0268 H 1 noname 0.1537 49 H20 -4.9667 -2.6526 8.1835 H 1 noname 0.0853 50 H21 -5.7901 -0.0681 8.3539 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 2 34 4 30 1 35 6 31 1 36 7 32 1 37 7 33 1 38 9 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 27 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1