@MOLECULE 86308354 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5227 6.8415 -0.6248 O.3 1 noname -0.2601 2 O2 -2.8675 7.3781 1.8543 O.3 1 noname -0.2630 3 O3 3.9398 8.4632 -4.0648 O.2 1 noname -0.2980 4 N1 1.1313 5.7613 -0.6352 N.3 1 noname -0.3005 5 N2 4.1418 7.0444 -2.3388 N.3 1 noname -0.0809 6 C1 4.1172 5.5076 -0.4936 C.3 1 noname 0.0107 7 C2 3.3293 4.5024 -1.3837 C.3 1 noname -0.0293 8 C3 3.3680 6.5615 0.3605 C.3 1 noname -0.0293 9 C4 1.7931 4.4819 -1.1002 C.3 1 noname -0.0008 10 C5 2.0139 6.9448 -0.2876 C.3 1 noname -0.0008 11 C6 4.9754 6.3588 -1.4315 C.3 1 noname 0.0125 12 C7 5.0576 4.7765 0.3506 C.2 1 noname -0.0516 13 C8 0.1104 5.4543 0.4219 C.3 1 noname 0.0274 14 C9 -0.8927 6.6109 0.6505 C.3 1 noname 0.1009 15 C10 6.4208 5.0309 0.2544 C.2 1 noname -0.0551 16 C11 4.5899 3.8260 1.2506 C.2 1 noname -0.0551 17 C12 -1.9256 6.2879 1.7614 C.3 1 noname 0.0815 18 C13 7.3161 4.3349 1.0581 C.2 1 noname -0.0600 19 C14 5.4853 3.1300 2.0543 C.2 1 noname -0.0600 20 C15 4.6788 7.8554 -3.2604 C.2 1 noname 0.0358 21 C16 6.8484 3.3844 1.9580 C.2 1 noname -0.0615 22 C17 -2.5703 7.7170 -0.5898 C.2 1 noname 0.0256 23 C18 -3.2857 7.9300 0.6513 C.2 1 noname 0.0257 24 C19 6.1269 8.0293 -3.3251 C.3 1 noname 0.0095 25 C20 -2.9396 8.3797 -1.7940 C.2 1 noname -0.0219 26 C21 -4.4128 8.7983 0.6793 C.2 1 noname -0.0221 27 C22 -4.0561 9.2550 -1.7370 C.2 1 noname -0.0635 28 C23 -4.7842 9.4536 -0.5254 C.2 1 noname -0.0633 29 H1 3.1925 6.1617 1.3592 H 1 noname 0.0289 30 H2 3.9870 7.4460 0.5108 H 1 noname 0.0289 31 H3 3.5017 4.7351 -2.4345 H 1 noname 0.0289 32 H4 3.7398 3.5004 -1.2591 H 1 noname 0.0289 33 H5 1.2674 4.0978 -1.9744 H 1 noname 0.0430 34 H6 1.4722 7.6199 0.3749 H 1 noname 0.0430 35 H7 2.2887 7.4064 -1.2360 H 1 noname 0.0430 36 H8 1.6469 3.7822 -0.2773 H 1 noname 0.0430 37 H9 5.5468 7.0799 -0.8469 H 1 noname 0.0442 38 H10 5.6600 5.7142 -1.9828 H 1 noname 0.0442 39 H11 -0.4338 4.5499 0.1498 H 1 noname 0.0458 40 H12 0.6256 5.2587 1.3624 H 1 noname 0.0458 41 H13 -0.3670 7.5187 0.9593 H 1 noname 0.0646 42 H14 3.1797 6.9289 -2.2958 H 1 noname 0.1309 43 H15 6.7640 5.7284 -0.4061 H 1 noname 0.0625 44 H16 3.5896 3.6393 1.3212 H 1 noname 0.0625 45 H17 -2.4561 5.3699 1.5085 H 1 noname 0.0600 46 H18 -1.4388 6.1287 2.7236 H 1 noname 0.0600 47 H19 8.3164 4.5216 0.9874 H 1 noname 0.0622 48 H20 5.1420 2.4325 2.7147 H 1 noname 0.0622 49 H21 7.5054 2.8737 2.5478 H 1 noname 0.0622 50 H22 6.3742 9.0792 -3.1682 H 1 noname 0.0324 51 H23 6.4874 7.7135 -4.3041 H 1 noname 0.0324 52 H24 6.6004 7.4249 -2.5514 H 1 noname 0.0324 53 H25 -2.4238 8.2320 -2.6615 H 1 noname 0.0651 54 H26 -4.9393 8.9462 1.5402 H 1 noname 0.0651 55 H27 -4.3440 9.7523 -2.5797 H 1 noname 0.0623 56 H28 -5.5891 10.0801 -0.5245 H 1 noname 0.0623 @BOND 1 1 14 1 2 1 22 1 3 2 17 1 4 2 23 1 5 3 20 2 6 4 9 1 7 4 10 1 8 4 13 1 9 5 11 1 10 5 20 1 11 5 42 1 12 6 7 1 13 6 8 1 14 6 11 1 15 6 12 1 16 7 9 1 17 7 31 1 18 7 32 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 33 1 23 9 36 1 24 10 34 1 25 10 35 1 26 11 37 1 27 11 38 1 28 12 15 2 29 12 16 1 30 14 13 1 31 13 39 1 32 13 40 1 33 14 17 1 34 14 41 1 35 15 18 1 36 15 43 1 37 16 19 2 38 16 44 1 39 17 45 1 40 17 46 1 41 18 21 2 42 18 47 1 43 19 21 1 44 19 48 1 45 20 24 1 46 21 49 1 47 22 23 1 48 22 25 2 49 23 26 2 50 24 50 1 51 24 51 1 52 24 52 1 53 25 27 1 54 25 53 1 55 26 28 1 56 26 54 1 57 27 28 2 58 27 55 1 59 28 56 1 @SUBSTRUCTURE 1 noname 1