@MOLECULE 136379 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 3.8035 -6.5392 1.2170 S.3 1 noname -0.1607 2 C1 5.1012 -7.6618 0.8220 C.2 1 noname 0.1211 3 C2 4.7607 -5.0588 1.3116 C.2 1 noname 0.0847 4 N1 6.1509 -6.8087 0.7251 N.2 1 noname -0.1657 5 N2 5.0623 -8.9916 0.6615 N.3 1 noname -0.0807 6 N3 5.9887 -5.5218 0.9618 N.2 1 noname -0.1538 7 C3 4.4109 -3.7899 1.8322 C.2 1 noname -0.0111 8 C4 3.0430 -3.5409 2.1804 C.2 1 noname -0.0150 9 C5 5.4605 -2.8582 2.1293 C.2 1 noname -0.0150 10 C6 2.7338 -2.3757 2.9288 C.2 1 noname -0.0240 11 C7 5.1377 -1.6964 2.8797 C.2 1 noname -0.0240 12 C8 3.7838 -1.4690 3.3150 C.2 1 noname -0.0180 13 C9 3.4815 -0.3330 4.1501 C.2 1 noname 0.0611 14 C10 4.3244 0.7061 4.5518 C.2 1 noname 0.0191 15 C11 2.2800 0.0237 4.7867 C.2 1 noname 0.0444 16 N4 5.6321 0.9437 4.2953 N.2 1 noname -0.1913 17 N5 3.6517 1.5778 5.3350 N.3 1 noname -0.0589 18 N6 2.4379 1.1759 5.4717 N.2 1 noname -0.2971 19 C12 6.2754 2.0369 4.8322 C.2 1 noname 0.0801 20 C13 4.1990 2.6995 5.9009 C.2 1 noname -0.0351 21 N7 7.6184 2.1329 4.5968 N.3 1 noname -0.0698 22 C14 5.5649 2.9630 5.6558 C.2 1 noname 0.0215 23 C15 8.4733 1.0192 4.4429 C.2 1 noname 0.1401 24 C16 8.3595 3.2905 4.2906 C.3 1 noname 0.0523 25 O1 8.6565 0.0457 5.2054 O.2 1 noname -0.2293 26 O2 9.0692 1.3074 3.1833 O.3 1 noname -0.1849 27 C17 9.1885 3.7024 5.5088 C.3 1 noname -0.0281 28 C18 9.2841 2.7249 3.2126 C.3 1 noname 0.0746 29 C19 9.9937 4.9601 5.1761 C.3 1 noname -0.0612 30 C20 8.2555 3.9908 6.6866 C.3 1 noname -0.0612 31 H1 4.1733 -9.4672 0.6010 H 1 noname 0.1266 32 H2 5.9219 -9.5183 0.6010 H 1 noname 0.1266 33 H3 2.2506 -4.2267 1.8808 H 1 noname 0.0630 34 H4 6.4827 -3.0296 1.7918 H 1 noname 0.0630 35 H5 1.6979 -2.1787 3.2049 H 1 noname 0.0629 36 H6 5.9255 -0.9826 3.1204 H 1 noname 0.0629 37 H7 1.3396 -0.5265 4.7532 H 1 noname 0.0864 38 H8 3.5779 3.3506 6.5161 H 1 noname 0.0815 39 H9 6.0489 3.8413 6.0830 H 1 noname 0.0670 40 H10 7.7162 4.1234 4.0070 H 1 noname 0.0504 41 H11 9.8700 2.8943 5.7745 H 1 noname 0.0314 42 H12 8.9555 3.1040 2.2449 H 1 noname 0.0590 43 H13 10.3154 2.8713 3.5336 H 1 noname 0.0590 44 H14 10.3054 5.4470 6.1001 H 1 noname 0.0234 45 H15 10.8742 4.6848 4.5955 H 1 noname 0.0234 46 H16 9.3751 5.6445 4.5955 H 1 noname 0.0234 47 H17 7.9137 3.0501 7.1182 H 1 noname 0.0234 48 H18 8.7918 4.5639 7.4430 H 1 noname 0.0234 49 H19 7.3965 4.5639 6.3378 H 1 noname 0.0234 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 5 31 1 36 5 32 1 37 8 33 1 38 9 34 1 39 10 35 1 40 11 36 1 41 15 37 1 42 20 38 1 43 22 39 1 44 24 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 29 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1