@MOLECULE 50343761 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 9.3959 2.5892 1.0428 O.2 1 noname -0.2747 2 C1 8.2101 2.4040 0.6933 C.2 1 noname 0.0382 3 N1 7.6457 3.2105 -0.2159 N.3 1 noname -0.1344 4 N2 7.5033 1.3988 1.2279 N.3 1 noname -0.0587 5 C2 6.3746 3.0118 -0.5905 C.2 1 noname -0.0038 6 C3 7.7783 0.9638 2.5406 C.3 1 noname 0.0011 7 C4 5.8533 1.6757 -0.5639 C.2 1 noname -0.0224 8 C5 5.5966 4.1440 -0.9998 C.2 1 noname -0.0224 9 C6 6.8368 -0.1860 2.9046 C.3 1 noname -0.0521 10 C7 4.4969 1.4684 -0.9539 C.2 1 noname -0.0124 11 C8 4.2401 3.9136 -1.3858 C.2 1 noname -0.0124 12 C9 3.6681 2.5812 -1.3557 C.2 1 noname -0.0186 13 C10 2.3028 2.3528 -1.7238 C.2 1 noname 0.0683 14 N3 1.5305 3.4148 -2.0356 N.2 1 noname -0.2405 15 N4 1.7155 1.1179 -1.8478 N.2 1 noname -0.2604 16 C11 0.2821 3.3453 -2.5562 C.2 1 noname 0.0518 17 C12 0.4494 0.9392 -2.3250 C.2 1 noname 0.0272 18 N5 -0.2049 4.5428 -2.9835 N.3 1 noname -0.0896 19 C13 -0.2967 2.0727 -2.7659 C.2 1 noname -0.0032 20 C14 -0.0578 -0.4598 -2.4604 C.3 1 noname 0.0598 21 C15 -1.0978 5.3564 -2.1759 C.3 1 noname 0.0281 22 C16 0.3072 5.0284 -4.2472 C.3 1 noname 0.0281 23 C17 -1.5505 1.8571 -3.5810 C.3 1 noname 0.0767 24 C18 -0.8907 -0.5310 -3.7703 C.3 1 noname 0.0527 25 C19 -0.6832 6.8703 -2.1911 C.3 1 noname 0.0599 26 C20 1.0210 6.4072 -4.0151 C.3 1 noname 0.0599 27 O2 -1.9520 0.4582 -3.7322 O.3 1 noname -0.3760 28 O3 0.5239 7.2424 -2.9224 O.3 1 noname -0.3786 29 H1 8.1785 3.9681 -0.6188 H 1 noname 0.1384 30 H2 6.7829 0.9805 0.6569 H 1 noname 0.1323 31 H3 8.7952 0.5729 2.5079 H 1 noname 0.0430 32 H4 7.5411 1.8130 3.1816 H 1 noname 0.0430 33 H5 6.4749 0.8356 -0.2540 H 1 noname 0.0639 34 H6 6.0225 5.1472 -1.0170 H 1 noname 0.0639 35 H7 6.7681 -0.2699 3.9892 H 1 noname 0.0243 36 H8 5.8472 0.0102 2.4919 H 1 noname 0.0243 37 H9 7.2243 -1.1174 2.4919 H 1 noname 0.0243 38 H10 4.0924 0.4562 -0.9448 H 1 noname 0.0630 39 H11 3.6358 4.7623 -1.7063 H 1 noname 0.0630 40 H12 0.8178 -1.0965 -2.5867 H 1 noname 0.0356 41 H13 -0.7366 -0.6261 -1.6239 H 1 noname 0.0356 42 H14 -2.0686 5.2747 -2.6647 H 1 noname 0.0459 43 H15 -0.9672 4.9882 -1.1583 H 1 noname 0.0459 44 H16 1.0598 4.3022 -4.5541 H 1 noname 0.0459 45 H17 -0.5709 5.1996 -4.8700 H 1 noname 0.0459 46 H18 -2.3615 2.3244 -3.0223 H 1 noname 0.0619 47 H19 -1.3193 2.1949 -4.5912 H 1 noname 0.0619 48 H20 -0.2436 -0.2326 -4.5951 H 1 noname 0.0570 49 H21 -1.3940 -1.4976 -3.7947 H 1 noname 0.0570 50 H22 -1.4733 7.4011 -2.7221 H 1 noname 0.0580 51 H23 -0.4456 7.1353 -1.1609 H 1 noname 0.0580 52 H24 2.0452 6.1804 -3.7190 H 1 noname 0.0580 53 H25 0.8311 7.0085 -4.9042 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 11 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 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 @SUBSTRUCTURE 1 noname 1