@MOLECULE 125409 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.0178 -4.2037 6.0664 O.3 1 noname -0.2487 2 C1 1.7900 -3.0948 5.3309 C.2 1 noname 0.0326 3 C2 2.3817 -5.2747 5.2079 C.3 1 noname 0.0440 4 N1 2.8358 -2.2251 5.0656 N.2 1 noname -0.2277 5 C3 0.4873 -2.8381 4.8424 C.2 1 noname 0.0028 6 C4 2.6799 -1.0642 4.3146 C.2 1 noname 0.0077 7 C5 0.3560 -1.6513 4.0831 C.2 1 noname -0.0265 8 C6 1.3843 -0.7329 3.7807 C.2 1 noname -0.0101 9 N2 1.1125 0.4106 3.0087 N.3 1 noname 0.0135 10 C7 0.1386 1.1751 2.2931 C.2 1 noname 0.0649 11 N3 0.8336 2.2706 1.8034 N.2 1 noname -0.2397 12 C8 -1.2923 1.1407 1.9463 C.2 1 noname 0.0062 13 C9 0.3676 3.3281 1.0336 C.2 1 noname 0.0282 14 C10 -2.3640 0.1798 2.2483 C.2 1 noname 0.0827 15 C11 -1.8008 2.2292 1.1628 C.2 1 noname -0.0023 16 C12 1.2368 4.4137 0.5880 C.2 1 noname 0.0042 17 C13 -1.0124 3.2981 0.7125 C.2 1 noname -0.0322 18 N4 -3.6968 0.2600 1.8569 N.2 1 noname -0.2177 19 N5 -2.0449 -0.9152 2.9910 N.2 1 noname -0.2391 20 C14 2.3619 4.8098 1.3870 C.2 1 noname 0.0219 21 C15 1.0436 5.1514 -0.6438 C.2 1 noname -0.0162 22 C16 -4.6329 -0.6889 2.1926 C.2 1 noname 0.0963 23 C17 -2.9131 -1.8905 3.3611 C.2 1 noname 0.0686 24 N6 3.1687 5.8426 0.9557 N.2 1 noname -0.2468 25 C18 1.8823 6.2170 -1.0855 C.2 1 noname -0.0189 26 N7 -4.1990 -1.7471 2.9465 N.2 1 noname -0.2279 27 N8 -5.9100 -0.5837 1.8008 N.3 1 noname -0.0772 28 C19 -2.4875 -3.0340 4.1628 C.3 1 noname 0.0696 29 C20 2.9641 6.5327 -0.2199 C.2 1 noname 0.0038 30 H1 2.6748 -6.1370 5.8068 H 1 noname 0.0535 31 H2 1.5322 -5.5409 4.5789 H 1 noname 0.0535 32 H3 3.2175 -4.9682 4.5789 H 1 noname 0.0535 33 H4 -0.3527 -3.5050 5.0367 H 1 noname 0.0667 34 H5 3.5509 -0.4302 4.1488 H 1 noname 0.0857 35 H6 -0.6353 -1.4218 3.6924 H 1 noname 0.0641 36 H7 1.9990 0.8892 2.9374 H 1 noname 0.1358 37 H8 -2.8564 2.2451 0.8916 H 1 noname 0.0632 38 H9 -1.4657 4.0940 0.1215 H 1 noname 0.0645 39 H10 2.6060 4.3216 2.3305 H 1 noname 0.0846 40 H11 0.2045 4.8848 -1.2862 H 1 noname 0.0630 41 H12 1.7087 6.7523 -2.0190 H 1 noname 0.0638 42 H13 -6.3195 0.3277 1.6531 H 1 noname 0.1273 43 H14 -6.4632 -1.4158 1.6531 H 1 noname 0.1273 44 H15 -2.5784 -2.7898 5.2211 H 1 noname 0.0312 45 H16 -3.1172 -3.8935 3.9328 H 1 noname 0.0312 46 H17 -1.4491 -3.2726 3.9328 H 1 noname 0.0312 47 H18 3.6621 7.3328 -0.4666 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 1 17 13 17 2 18 14 18 2 19 14 19 1 20 15 17 1 21 16 20 2 22 16 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 2 32 25 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 15 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 25 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1