@MOLECULE 125382 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.7295 -2.0635 1.0089 O.2 1 noname -0.2878 2 C1 2.2296 -0.9923 0.6028 C.2 1 noname 0.0225 3 N1 3.6783 -0.7978 0.4925 N.3 1 noname -0.0684 4 C2 1.4079 0.1519 0.2056 C.2 1 noname -0.0416 5 C3 4.3149 -2.1312 0.6662 C.3 1 noname 0.0146 6 N2 0.0789 0.1154 0.0549 N.3 1 noname -0.0746 7 C4 1.8440 1.4698 0.0107 C.2 1 noname 0.0479 8 C5 5.8133 -1.8244 1.0327 C.3 1 noname -0.0348 9 C6 4.0646 -3.1157 -0.5582 C.3 1 noname -0.0348 10 C7 -0.3258 1.4034 -0.1431 C.2 1 noname 0.0216 11 C8 -0.7974 -0.9499 0.0942 C.2 1 noname -0.0573 12 N3 0.7476 2.2094 -0.1848 N.2 1 noname -0.2179 13 C9 6.9026 -2.6492 0.2840 C.3 1 noname -0.0255 14 C10 5.1026 -2.9352 -1.7000 C.3 1 noname -0.0255 15 C11 -1.6808 1.7864 -0.2746 C.2 1 noname 0.0118 16 C12 -2.1930 -0.7001 -0.0680 C.2 1 noname -0.0213 17 C13 6.5688 -3.0457 -1.1854 C.3 1 noname 0.0542 18 C14 -2.5764 0.6889 -0.2278 C.2 1 noname 0.0117 19 C15 -3.1366 -1.8260 -0.0865 C.2 1 noname -0.0195 20 O2 7.4350 -2.3518 -2.0712 O.3 1 noname -0.3930 21 C16 -4.5340 -1.5642 -0.2840 C.2 1 noname 0.0124 22 C17 -2.7221 -3.2081 0.0669 C.2 1 noname -0.0248 23 C18 -5.4319 -2.6549 -0.3180 C.2 1 noname 0.0443 24 C19 -3.6094 -4.3209 0.0351 C.2 1 noname 0.0027 25 N4 -6.7517 -2.6623 -0.4828 N.2 1 noname -0.2007 26 C20 -4.9626 -3.9672 -0.1612 C.2 1 noname 0.0282 27 C21 -7.1262 -3.9576 -0.4294 C.2 1 noname 0.1318 28 O3 -6.0518 -4.7667 -0.2344 O.3 1 noname -0.3544 29 N5 -8.3890 -4.3887 -0.5524 N.3 1 noname -0.0643 30 H1 4.1460 0.0823 0.3289 H 1 noname 0.1317 31 H2 3.8272 -2.6541 1.4889 H 1 noname 0.0469 32 H3 2.8638 1.8545 0.0110 H 1 noname 0.0862 33 H4 5.9805 -0.7920 0.7256 H 1 noname 0.0283 34 H5 5.9178 -2.1050 2.0808 H 1 noname 0.0283 35 H6 4.2185 -4.1261 -0.1792 H 1 noname 0.0283 36 H7 3.1033 -2.8357 -0.9889 H 1 noname 0.0283 37 H8 -0.4010 -1.9536 0.2480 H 1 noname 0.0802 38 H9 7.7680 -1.9901 0.2158 H 1 noname 0.0293 39 H10 6.9763 -3.5911 0.8276 H 1 noname 0.0293 40 H11 4.9542 -3.7741 -2.3800 H 1 noname 0.0293 41 H12 4.9822 -1.9136 -2.0604 H 1 noname 0.0293 42 H13 -2.0017 2.8206 -0.3991 H 1 noname 0.0659 43 H14 6.8044 -4.1082 -1.2463 H 1 noname 0.0600 44 H15 -3.6353 0.9300 -0.3215 H 1 noname 0.0630 45 H16 8.0708 -1.8425 -1.5635 H 1 noname 0.2104 46 H17 -4.9094 -0.5483 -0.4068 H 1 noname 0.0652 47 H18 -1.6649 -3.4269 0.2173 H 1 noname 0.0630 48 H19 -3.2813 -5.3538 0.1510 H 1 noname 0.0651 49 H20 -9.1475 -3.7233 -0.5987 H 1 noname 0.1278 50 H21 -8.5824 -5.3789 -0.5987 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 10 12 2 16 11 16 2 17 13 17 1 18 14 17 1 19 15 18 2 20 16 19 1 21 16 18 1 22 17 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 1 28 23 26 2 29 24 26 1 30 25 27 2 31 26 28 1 32 27 29 1 33 27 28 1 34 3 30 1 35 5 31 1 36 7 32 1 37 8 33 1 38 8 34 1 39 9 35 1 40 9 36 1 41 11 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 24 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1