@MOLECULE 56924237 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7457 -0.2957 -1.3147 O.2 1 noname -0.2676 2 O2 -0.4063 -3.3079 4.2761 O.3 1 noname -0.2024 3 O3 -2.6483 -3.0941 4.2646 O.2 1 noname -0.2478 4 O4 2.1209 -0.9415 2.6098 O.3 1 noname -0.2146 5 O5 0.5286 0.6474 2.7222 O.2 1 noname -0.2504 6 N1 -0.8310 -2.2248 1.5283 N.3 1 noname -0.2946 7 N2 1.2043 -0.8692 -0.1325 N.3 1 noname -0.1227 8 C1 -0.8638 -2.3058 0.0689 C.3 1 noname 0.0829 9 C2 -0.2749 -3.6482 -0.3819 C.3 1 noname -0.0251 10 C3 1.0876 -3.9103 0.2800 C.3 1 noname -0.0243 11 C4 -1.6194 -3.3178 2.0950 C.3 1 noname 0.0948 12 C5 -0.1617 -1.0734 -0.5295 C.2 1 noname 0.1442 13 C6 2.2240 -3.1480 -0.2845 C.2 1 noname -0.0269 14 C7 2.2508 -1.7091 -0.4132 C.2 1 noname -0.0155 15 C8 -3.0002 -3.2124 1.6327 C.3 1 noname -0.0240 16 C9 -3.8253 -4.3563 2.2257 C.3 1 noname -0.0259 17 C10 1.4929 0.2947 0.6092 C.3 1 noname 0.0969 18 C11 3.3581 -3.9309 -0.6396 C.2 1 noname -0.0487 19 C12 -1.5850 -3.2329 3.6222 C.2 1 noname 0.1489 20 C13 3.4202 -1.0467 -0.9119 C.2 1 noname -0.0323 21 C14 -5.2062 -4.2509 1.7634 C.2 1 noname -0.0549 22 C15 4.5192 -3.2630 -1.1349 C.2 1 noname -0.0590 23 C16 4.5393 -1.8478 -1.2659 C.2 1 noname -0.0532 24 C17 1.3553 0.0100 2.0345 C.2 1 noname 0.1427 25 C18 -6.1495 -5.1860 2.1730 C.2 1 noname -0.0572 26 C19 -5.5775 -3.2154 0.9137 C.2 1 noname -0.0572 27 C20 -0.2371 -2.6339 5.5144 C.3 1 noname 0.0536 28 C21 -7.4642 -5.0856 1.7329 C.2 1 noname -0.0605 29 C22 -6.8922 -3.1151 0.4736 C.2 1 noname -0.0605 30 C23 -7.8355 -4.0502 0.8832 C.2 1 noname -0.0616 31 C24 1.1787 -2.8797 6.0396 C.3 1 noname -0.0409 32 H1 -1.8885 -2.2793 -0.3020 H 1 noname 0.0562 33 H2 -0.9644 -4.4522 -0.1248 H 1 noname 0.0291 34 H3 -0.1711 -3.6054 -1.4661 H 1 noname 0.0291 35 H4 1.0151 -3.7156 1.3500 H 1 noname 0.0317 36 H5 1.3589 -4.9621 0.1888 H 1 noname 0.0317 37 H6 -1.2008 -4.2718 1.7746 H 1 noname 0.0574 38 H7 -1.2235 -1.3302 1.8287 H 1 noname 0.1237 39 H8 -3.4189 -2.2583 1.9531 H 1 noname 0.0291 40 H9 -3.0248 -3.2728 0.5446 H 1 noname 0.0291 41 H10 -3.8008 -4.2958 3.3138 H 1 noname 0.0316 42 H11 -3.4067 -5.3103 1.9053 H 1 noname 0.0316 43 H12 0.7983 1.0862 0.3280 H 1 noname 0.0548 44 H13 2.5133 0.6154 0.3995 H 1 noname 0.0548 45 H14 3.3420 -4.9461 -0.5426 H 1 noname 0.0626 46 H15 3.4481 -0.0318 -1.0096 H 1 noname 0.0639 47 H16 5.3415 -3.8065 -1.3970 H 1 noname 0.0622 48 H17 5.3802 -1.3947 -1.6239 H 1 noname 0.0623 49 H18 -5.8771 -5.9458 2.7966 H 1 noname 0.0625 50 H19 -4.8853 -2.5292 0.6131 H 1 noname 0.0625 51 H20 -0.9626 -3.0109 6.2353 H 1 noname 0.0570 52 H21 -0.3905 -1.5645 5.3699 H 1 noname 0.0570 53 H22 -8.1564 -5.7718 2.0335 H 1 noname 0.0622 54 H23 -7.1646 -2.3552 -0.1500 H 1 noname 0.0622 55 H24 -8.8002 -3.9765 0.5602 H 1 noname 0.0622 56 H25 1.7817 -1.4442 3.3796 H 1 noname 0.2213 57 H26 1.3086 -2.3623 6.9902 H 1 noname 0.0254 58 H27 1.3321 -3.9491 6.1841 H 1 noname 0.0254 59 H28 1.9042 -2.5027 5.3187 H 1 noname 0.0254 @BOND 1 1 12 2 2 2 19 1 3 2 27 1 4 3 19 2 5 4 24 1 6 4 56 1 7 5 24 2 8 8 6 1 9 11 6 1 10 6 38 1 11 7 12 1 12 7 14 1 13 7 17 1 14 8 9 1 15 8 12 1 16 8 32 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 13 1 21 10 35 1 22 10 36 1 23 11 15 1 24 11 19 1 25 11 37 1 26 13 14 1 27 13 18 2 28 14 20 2 29 15 16 1 30 15 39 1 31 15 40 1 32 16 21 1 33 16 41 1 34 16 42 1 35 17 24 1 36 17 43 1 37 17 44 1 38 18 22 1 39 18 45 1 40 20 23 1 41 20 46 1 42 21 25 2 43 21 26 1 44 22 23 2 45 22 47 1 46 23 48 1 47 25 28 1 48 25 49 1 49 26 29 2 50 26 50 1 51 27 31 1 52 27 51 1 53 27 52 1 54 28 30 2 55 28 53 1 56 29 30 1 57 29 54 1 58 30 55 1 59 31 57 1 60 31 58 1 61 31 59 1 @SUBSTRUCTURE 1 noname 1