@MOLECULE 50092767 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -6.1151 7.1293 0.2069 O.2 1 noname -0.2693 2 C1 -5.4481 6.1176 -0.0998 C.2 1 noname 0.1441 3 N1 -5.9162 4.7746 0.0878 N.3 1 noname -0.1026 4 C2 -4.0292 6.1853 -0.7224 C.3 1 noname 0.0792 5 C3 -5.3024 3.6506 -0.3352 C.2 1 noname 0.0502 6 N2 -3.3288 4.9075 -0.7183 N.3 1 noname -0.0731 7 N3 -5.9517 2.4620 -0.2036 N.2 1 noname -0.2161 8 C4 -3.9997 3.7123 -0.8716 C.2 1 noname 0.0810 9 C5 -1.9649 4.7665 -0.3301 C.3 1 noname 0.0167 10 C6 -5.4199 1.3085 -0.6537 C.2 1 noname 0.0092 11 N4 -3.4939 2.5386 -1.3388 N.2 1 noname -0.2322 12 C7 -2.0121 4.6306 1.2362 C.3 1 noname -0.0346 13 C8 -0.9653 5.7947 -0.9576 C.3 1 noname -0.0346 14 C9 -4.1395 1.3261 -1.2872 C.2 1 noname 0.0401 15 C10 -0.6114 4.5910 1.8614 C.3 1 noname -0.0252 16 C11 0.4105 5.7165 -0.2454 C.3 1 noname -0.0252 17 C12 -3.5115 0.1666 -1.8572 C.2 1 noname 0.0068 18 C13 0.2770 5.7490 1.3146 C.3 1 noname 0.0573 19 C14 -2.2187 0.2413 -2.4599 C.2 1 noname 0.0276 20 C15 -4.1538 -1.1261 -1.8722 C.2 1 noname -0.0095 21 O2 -0.2708 7.0043 1.7215 O.3 1 noname -0.3813 22 N5 -1.6688 -0.8909 -3.0026 N.2 1 noname -0.2320 23 C16 -3.5878 -2.2965 -2.4319 C.2 1 noname -0.0038 24 C17 -0.3086 7.0668 3.1396 C.3 1 noname 0.0359 25 C18 -2.3083 -2.1203 -2.9989 C.2 1 noname 0.0259 26 C19 -1.6369 -3.2687 -3.6004 C.3 1 noname 0.1010 27 O3 -0.4083 -3.5042 -2.9283 O.3 1 noname -0.3840 28 C20 -1.3631 -2.9830 -5.0783 C.3 1 noname -0.0306 29 C21 -2.5307 -4.5044 -3.4768 C.3 1 noname -0.0306 30 H1 -6.7824 4.5994 0.5767 H 1 noname 0.1388 31 H2 -4.1543 6.4286 -1.7775 H 1 noname 0.0531 32 H3 -3.4293 6.8313 -0.0814 H 1 noname 0.0531 33 H4 -1.6034 3.8589 -0.8135 H 1 noname 0.0471 34 H5 -6.0019 0.3979 -0.5111 H 1 noname 0.0863 35 H6 -2.4780 5.5407 1.6140 H 1 noname 0.0283 36 H7 -2.4587 3.6599 1.4514 H 1 noname 0.0283 37 H8 -0.7972 5.4803 -1.9876 H 1 noname 0.0283 38 H9 -1.3641 6.7874 -0.7490 H 1 noname 0.0283 39 H10 -0.7489 4.7771 2.9265 H 1 noname 0.0293 40 H11 -0.1551 3.6599 1.5253 H 1 noname 0.0293 41 H12 0.8238 4.7399 -0.4974 H 1 noname 0.0293 42 H13 0.9456 6.6237 -0.5262 H 1 noname 0.0293 43 H14 1.2641 5.6998 1.7742 H 1 noname 0.0602 44 H15 -1.6478 1.1687 -2.5059 H 1 noname 0.0846 45 H16 -5.1433 -1.2261 -1.4262 H 1 noname 0.0630 46 H17 -4.0981 -3.2597 -2.4267 H 1 noname 0.0643 47 H18 -0.3195 6.0561 3.5477 H 1 noname 0.0529 48 H19 0.5720 7.5961 3.5036 H 1 noname 0.0529 49 H20 -1.2074 7.5961 3.4561 H 1 noname 0.0529 50 H21 -0.5521 -3.4766 -1.9796 H 1 noname 0.2113 51 H22 -1.2632 -3.9247 -5.6180 H 1 noname 0.0263 52 H23 -2.1907 -2.4103 -5.4970 H 1 noname 0.0263 53 H24 -0.4405 -2.4103 -5.1728 H 1 noname 0.0263 54 H25 -2.6943 -4.7306 -2.4232 H 1 noname 0.0263 55 H26 -3.4884 -4.3098 -3.9597 H 1 noname 0.0263 56 H27 -2.0462 -5.3530 -3.9597 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 9 6 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 18 15 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1