@MOLECULE 71587288 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.1635 -0.9176 -0.1671 O.3 1 noname -0.1992 2 N1 -0.7004 -2.8927 -2.5246 N.3 1 noname -0.3023 3 N2 -1.8475 3.4616 2.7754 N.1 1 noname -0.1843 4 C1 -1.3399 -5.0262 -1.3378 C.3 1 noname -0.0286 5 C2 -1.7365 -6.4705 -1.4966 C.3 1 noname -0.0492 6 C3 -0.2064 -5.0189 -0.3251 C.3 1 noname -0.0492 7 C4 -1.0301 -4.3256 -2.6630 C.3 1 noname 0.0011 8 C5 -1.7968 -6.8612 -0.0275 C.3 1 noname -0.0530 9 C6 -0.7057 -6.0505 0.7003 C.3 1 noname -0.0530 10 C7 -1.8659 -2.1153 -1.9714 C.3 1 noname 0.0023 11 C8 -0.1509 -2.4363 -3.8268 C.3 1 noname 0.0023 12 C9 -1.6121 -0.6250 -1.6330 C.3 1 noname -0.0140 13 C10 0.2719 -0.9381 -3.8862 C.3 1 noname -0.0140 14 C11 -0.1933 -0.1714 -1.5505 C.2 1 noname -0.0155 15 C12 0.7055 -0.3553 -2.5864 C.2 1 noname -0.0175 16 C13 0.1301 0.4192 -0.2951 C.2 1 noname 0.0068 17 C14 2.1174 -0.0976 -2.4882 C.2 1 noname -0.0071 18 C15 1.3308 0.0118 0.3814 C.2 1 noname 0.0237 19 C16 2.8098 -0.4444 -1.2745 C.2 1 noname 0.0124 20 C17 -0.7206 1.3890 0.3594 C.2 1 noname 0.0036 21 C18 2.9204 0.3774 -3.5962 C.2 1 noname -0.0407 22 C19 1.6828 0.4939 1.6786 C.2 1 noname -0.0076 23 C20 4.2326 -0.4145 -1.1547 C.2 1 noname -0.0215 24 C21 -0.3829 1.8647 1.6535 C.2 1 noname -0.0108 25 C22 4.3379 0.4111 -3.4827 C.2 1 noname -0.0653 26 C23 0.8022 1.4185 2.3020 C.2 1 noname -0.0080 27 C24 4.9829 0.0080 -2.2778 C.2 1 noname -0.0525 28 C25 -1.1584 2.7103 2.2475 C.1 1 noname 0.0578 29 H1 -2.1537 -4.5157 -0.8228 H 1 noname 0.0316 30 H2 -0.1465 -4.0378 0.1462 H 1 noname 0.0270 31 H3 0.7152 -5.3682 -0.7907 H 1 noname 0.0270 32 H4 -2.7355 -6.5276 -1.9290 H 1 noname 0.0270 33 H5 -0.9651 -7.0246 -2.0314 H 1 noname 0.0270 34 H6 -1.8759 -4.4400 -3.3409 H 1 noname 0.0433 35 H7 -0.1890 -4.8416 -3.1261 H 1 noname 0.0433 36 H8 -1.1456 -5.5323 1.5524 H 1 noname 0.0267 37 H9 0.1355 -6.6683 1.0147 H 1 noname 0.0267 38 H10 -2.7744 -6.6004 0.3780 H 1 noname 0.0267 39 H11 -1.6736 -7.9346 0.1161 H 1 noname 0.0267 40 H12 -2.7119 -2.1939 -2.6541 H 1 noname 0.0434 41 H13 -2.1320 -2.6205 -1.0429 H 1 noname 0.0434 42 H14 -0.8723 -2.6419 -4.6176 H 1 noname 0.0434 43 H15 0.7040 -3.0807 -4.0319 H 1 noname 0.0434 44 H16 -2.1547 0.0051 -2.3378 H 1 noname 0.0329 45 H17 -2.0971 -0.4039 -0.6822 H 1 noname 0.0329 46 H18 -0.5466 -0.3456 -4.2950 H 1 noname 0.0329 47 H19 1.1122 -0.9250 -4.5803 H 1 noname 0.0329 48 H20 -1.5608 1.7300 -0.1077 H 1 noname 0.0643 49 H21 2.4697 0.6874 -4.4572 H 1 noname 0.0629 50 H22 2.5373 0.1849 2.1419 H 1 noname 0.0650 51 H23 4.6934 -0.6890 -0.2871 H 1 noname 0.0650 52 H24 4.8993 0.7277 -4.2733 H 1 noname 0.0622 53 H25 1.0243 1.7695 3.2336 H 1 noname 0.0637 54 H26 6.0013 0.0243 -2.2239 H 1 noname 0.0623 @BOND 1 1 18 1 2 1 19 1 3 2 7 1 4 2 10 1 5 2 11 1 6 3 28 3 7 4 5 1 8 4 6 1 9 4 7 1 10 4 29 1 11 5 8 1 12 5 32 1 13 5 33 1 14 6 9 1 15 6 30 1 16 6 31 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 38 1 21 8 39 1 22 9 36 1 23 9 37 1 24 10 12 1 25 10 40 1 26 10 41 1 27 11 13 1 28 11 42 1 29 11 43 1 30 12 14 1 31 12 44 1 32 12 45 1 33 13 15 1 34 13 46 1 35 13 47 1 36 14 15 2 37 14 16 1 38 15 17 1 39 16 18 2 40 16 20 1 41 17 19 1 42 17 21 2 43 18 22 1 44 19 23 2 45 20 24 2 46 20 48 1 47 21 25 1 48 21 49 1 49 22 26 2 50 22 50 1 51 23 27 1 52 23 51 1 53 24 26 1 54 24 28 1 55 25 27 2 56 25 52 1 57 26 53 1 58 27 54 1 @SUBSTRUCTURE 1 noname 1