@MOLECULE 58516166 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 3.0593 -1.8522 -2.0364 S.3 1 noname -0.1343 2 O1 6.7536 -2.9581 -0.2337 O.2 1 noname -0.2943 3 N1 5.5909 -2.5205 -2.2884 N.3 1 noname -0.0604 4 N2 1.5638 -5.2237 0.0430 N.3 1 noname -0.3061 5 N3 8.4303 3.2610 -0.1140 N.3 1 noname -0.0760 6 C1 3.4575 -3.5154 -1.4422 C.3 1 noname 0.0332 7 C2 4.9114 -3.7640 -1.8544 C.3 1 noname 0.0218 8 C3 3.3469 -3.3997 0.0919 C.3 1 noname -0.0242 9 C4 2.6324 -4.5782 -2.2048 C.3 1 noname -0.0242 10 C5 4.6068 -1.6004 -2.9500 C.3 1 noname 0.0607 11 C6 1.9839 -3.9066 0.6247 C.3 1 noname -0.0007 12 C7 2.1276 -5.7111 -1.2664 C.3 1 noname -0.0007 13 C8 4.3397 -1.9363 -4.4273 C.3 1 noname -0.0396 14 C9 6.3335 -2.1152 -1.0556 C.2 1 noname 0.0460 15 C10 1.7049 -6.2702 1.0541 C.3 1 noname -0.0133 16 C11 6.5518 -0.6185 -0.8535 C.3 1 noname 0.0255 17 C12 7.6965 -0.3081 0.1053 C.3 1 noname -0.0177 18 C13 7.7680 1.1519 0.2493 C.2 1 noname -0.0322 19 C14 7.0726 1.9711 1.1265 C.2 1 noname -0.0326 20 C15 8.6022 1.9869 -0.5154 C.2 1 noname -0.1062 21 C16 7.5333 3.2828 0.8812 C.2 1 noname -0.0887 22 C17 6.0842 1.6922 2.1315 C.2 1 noname -0.0401 23 C18 7.0705 4.4024 1.6402 C.2 1 noname -0.0441 24 C19 5.6149 2.8020 2.8866 C.2 1 noname -0.0541 25 C20 6.1057 4.1325 2.6497 C.2 1 noname -0.0512 26 H1 4.9400 -4.4948 -2.6627 H 1 noname 0.0450 27 H2 5.4407 -4.2077 -1.0112 H 1 noname 0.0450 28 H3 1.7803 -4.0993 -2.6872 H 1 noname 0.0294 29 H4 3.2182 -4.9971 -3.0230 H 1 noname 0.0294 30 H5 3.4895 -2.3608 0.3891 H 1 noname 0.0294 31 H6 4.1115 -4.0529 0.5125 H 1 noname 0.0294 32 H7 4.8833 -0.5437 -2.9327 H 1 noname 0.0586 33 H8 1.3767 -6.3060 -1.7863 H 1 noname 0.0431 34 H9 2.9821 -6.3387 -1.0131 H 1 noname 0.0431 35 H10 1.2154 -3.1597 0.4254 H 1 noname 0.0431 36 H11 2.0541 -3.9902 1.7092 H 1 noname 0.0431 37 H12 5.2541 -1.7940 -5.0033 H 1 noname 0.0255 38 H13 3.5607 -1.2794 -4.8142 H 1 noname 0.0255 39 H14 4.0153 -2.9735 -4.5112 H 1 noname 0.0255 40 H15 1.3996 -7.2273 0.6314 H 1 noname 0.0394 41 H16 1.0748 -6.0342 1.9117 H 1 noname 0.0394 42 H17 2.7455 -6.3292 1.3731 H 1 noname 0.0394 43 H18 5.6333 -0.1643 -0.4818 H 1 noname 0.0364 44 H19 6.6881 -0.1251 -1.8158 H 1 noname 0.0364 45 H20 7.4900 -0.7592 1.0758 H 1 noname 0.0321 46 H21 8.5976 -0.7185 -0.3503 H 1 noname 0.0321 47 H22 9.2345 1.6779 -1.2537 H 1 noname 0.0792 48 H23 8.8816 4.0356 -0.4845 H 1 noname 0.1522 49 H24 5.7372 0.7470 2.2947 H 1 noname 0.0629 50 H25 7.4147 5.3468 1.4667 H 1 noname 0.0642 51 H26 4.9144 2.6508 3.6125 H 1 noname 0.0622 52 H27 5.7533 4.9016 3.2196 H 1 noname 0.0623 @BOND 1 1 6 1 2 1 10 1 3 2 14 2 4 3 7 1 5 3 10 1 6 3 14 1 7 4 11 1 8 4 12 1 9 4 15 1 10 5 20 1 11 5 21 1 12 5 48 1 13 6 7 1 14 6 8 1 15 6 9 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 30 1 20 8 31 1 21 9 12 1 22 9 28 1 23 9 29 1 24 10 13 1 25 10 32 1 26 11 35 1 27 11 36 1 28 12 33 1 29 12 34 1 30 13 37 1 31 13 38 1 32 13 39 1 33 14 16 1 34 15 40 1 35 15 41 1 36 15 42 1 37 16 17 1 38 16 43 1 39 16 44 1 40 17 18 1 41 17 45 1 42 17 46 1 43 18 19 1 44 18 20 2 45 19 21 1 46 19 22 2 47 20 47 1 48 21 23 2 49 22 24 1 50 22 49 1 51 23 25 1 52 23 50 1 53 24 25 2 54 24 51 1 55 25 52 1 @SUBSTRUCTURE 1 noname 1