@MOLECULE 124917 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.5548 4.7347 -1.5716 O.2 1 noname -0.2518 2 C1 5.4206 4.5239 -1.0902 C.2 1 noname 0.0517 3 O2 4.9049 5.3763 -0.1792 O.3 1 noname -0.2003 4 N1 4.7167 3.4518 -1.4784 N.3 1 noname -0.0267 5 C2 5.7681 6.0899 0.6938 C.3 1 noname 0.0549 6 C3 3.3573 3.2124 -0.8917 C.3 1 noname 0.0214 7 C4 5.3030 2.5142 -2.4913 C.3 1 noname 0.0214 8 C5 4.9355 6.9794 1.6194 C.3 1 noname -0.0409 9 C6 2.8418 1.7364 -0.9434 C.3 1 noname 0.0180 10 C7 4.3689 1.3533 -2.9353 C.3 1 noname 0.0180 11 N2 3.6673 0.8708 -1.7643 N.3 1 noname -0.0894 12 C8 3.9702 -0.3861 -1.3662 C.2 1 noname 0.0495 13 N3 5.1834 -0.4746 -0.7634 N.2 1 noname -0.2421 14 C9 3.2198 -1.5692 -1.6094 C.2 1 noname 0.0117 15 C10 5.7242 -1.6492 -0.4184 C.2 1 noname 0.0591 16 N4 3.7803 -2.7509 -1.2377 N.2 1 noname -0.2344 17 C11 5.0026 -2.8623 -0.6585 C.2 1 noname 0.0171 18 C12 6.9976 -1.6615 0.1511 C.2 1 noname 0.0069 19 C13 5.5028 -4.1390 -0.3232 C.2 1 noname -0.0091 20 C14 7.5734 -2.9264 0.5094 C.2 1 noname -0.0269 21 C15 6.7883 -4.1285 0.2603 C.2 1 noname -0.0360 22 C16 8.8979 -2.9885 1.1021 C.2 1 noname -0.0205 23 C17 9.4528 -4.2631 1.4593 C.2 1 noname 0.0109 24 C18 9.6814 -1.7955 1.3459 C.2 1 noname -0.0264 25 C19 10.7342 -4.2788 2.0300 C.2 1 noname 0.0438 26 C20 10.9686 -1.7830 1.9169 C.2 1 noname 0.0022 27 N5 11.4522 -5.3294 2.4406 N.2 1 noname -0.2007 28 C21 11.4294 -3.0791 2.2345 C.2 1 noname 0.0272 29 C22 12.6032 -4.7885 2.9051 C.2 1 noname 0.1318 30 O3 12.5981 -3.4313 2.7847 O.3 1 noname -0.3546 31 N6 13.6180 -5.4976 3.4179 N.3 1 noname -0.0643 32 H1 6.2565 5.3307 1.3046 H 1 noname 0.0570 33 H2 6.3633 6.7369 0.0494 H 1 noname 0.0570 34 H3 3.4675 3.4598 0.1641 H 1 noname 0.0450 35 H4 2.6819 3.7932 -1.5200 H 1 noname 0.0450 36 H5 5.4691 3.1281 -3.3765 H 1 noname 0.0450 37 H6 6.1484 2.0489 -1.9843 H 1 noname 0.0450 38 H7 5.1627 6.7367 2.6575 H 1 noname 0.0254 39 H8 5.1752 8.0257 1.4301 H 1 noname 0.0254 40 H9 3.8757 6.8094 1.4301 H 1 noname 0.0254 41 H10 2.9301 1.3254 0.0623 H 1 noname 0.0448 42 H11 1.8739 1.7471 -1.4447 H 1 noname 0.0448 43 H12 3.6033 1.7637 -3.5937 H 1 noname 0.0448 44 H13 4.9910 0.5245 -3.2730 H 1 noname 0.0448 45 H14 2.2329 -1.5702 -2.0723 H 1 noname 0.0873 46 H15 7.5224 -0.7194 0.3098 H 1 noname 0.0652 47 H16 4.9426 -5.0571 -0.5003 H 1 noname 0.0646 48 H17 7.1969 -5.1014 0.5334 H 1 noname 0.0629 49 H18 8.9137 -5.1971 1.3009 H 1 noname 0.0652 50 H19 9.2669 -0.8239 1.0768 H 1 noname 0.0630 51 H20 11.5430 -0.8735 2.0929 H 1 noname 0.0651 52 H21 13.4995 -6.4818 3.6111 H 1 noname 0.1278 53 H22 14.5015 -5.0479 3.6111 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 17 1 20 17 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 21 2 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 2 33 28 30 1 34 29 31 1 35 29 30 1 36 5 32 1 37 5 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 14 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 23 49 1 54 24 50 1 55 26 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1