@MOLECULE DB01538 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.6622 5.8544 2.4063 O.2 1 noname -0.2549 2 C1 2.1188 5.2206 1.4760 C.2 1 noname 0.1400 3 O2 0.8259 4.8461 1.5795 O.3 1 noname -0.2036 4 C2 2.8822 4.8854 0.2775 C.3 1 noname 0.0220 5 C3 0.2074 4.1248 0.5207 C.3 1 noname 0.0948 6 C4 -1.0091 4.9152 -0.0387 C.3 1 noname 0.1013 7 C5 -0.1584 2.6895 1.0024 C.3 1 noname -0.0231 8 O3 -1.7926 5.5467 1.0262 O.3 1 noname -0.2583 9 C6 -1.9431 4.0712 -0.9736 C.3 1 noname 0.0331 10 C7 -0.9270 1.7760 -0.0105 C.3 1 noname -0.0454 11 C8 -3.0664 5.1198 0.8609 C.2 1 noname 0.0314 12 C9 -3.1811 4.2094 -0.1932 C.2 1 noname -0.0131 13 C10 -1.6525 2.5273 -1.1648 C.3 1 noname -0.0128 14 C11 -2.0004 4.7361 -2.3967 C.3 1 noname -0.0276 15 C12 -4.1934 5.4499 1.6542 C.2 1 noname 0.0210 16 C13 -4.3697 3.4286 -0.3568 C.2 1 noname -0.0510 17 C14 -2.9196 1.8979 -1.8739 C.3 1 noname 0.0171 18 C15 -2.9461 3.9913 -3.3952 C.3 1 noname -0.0008 19 O4 -4.0978 6.3701 2.6373 O.3 1 noname -0.2679 20 C16 -5.4289 4.7912 1.3932 C.2 1 noname -0.0225 21 C17 -5.5237 3.7676 0.4051 C.2 1 noname -0.0621 22 C18 -4.3266 2.2173 -1.2080 C.3 1 noname 0.0168 23 N1 -2.8969 2.4904 -3.2481 N.3 1 noname -0.3026 24 C19 -3.7344 5.7296 3.8514 C.3 1 noname 0.0424 25 C20 -3.9546 1.8865 -4.0568 C.3 1 noname -0.0130 26 H1 2.9454 3.8017 0.1783 H 1 noname 0.0336 27 H2 2.3850 5.3020 -0.5984 H 1 noname 0.0336 28 H3 3.8862 5.3020 0.3579 H 1 noname 0.0336 29 H4 0.9701 4.0643 -0.2556 H 1 noname 0.0637 30 H5 -0.5941 5.7457 -0.6097 H 1 noname 0.0646 31 H6 0.7983 2.1938 1.1671 H 1 noname 0.0294 32 H7 -0.8462 2.8371 1.8350 H 1 noname 0.0294 33 H8 -0.1635 1.1678 -0.4956 H 1 noname 0.0271 34 H9 -1.7187 1.2984 0.5668 H 1 noname 0.0271 35 H10 -0.7970 2.3597 -1.8190 H 1 noname 0.0329 36 H11 -2.4405 5.7224 -2.2501 H 1 noname 0.0290 37 H12 -0.9970 4.6433 -2.8123 H 1 noname 0.0290 38 H13 -2.8369 0.8111 -1.8745 H 1 noname 0.0473 39 H14 -3.9651 4.2735 -3.1305 H 1 noname 0.0430 40 H15 -2.5668 4.1953 -4.3965 H 1 noname 0.0430 41 H16 -6.3163 5.0751 1.9589 H 1 noname 0.0651 42 H17 -6.4677 3.2502 0.2342 H 1 noname 0.0626 43 H18 -4.5422 1.4013 -0.5182 H 1 noname 0.0332 44 H19 -5.0175 2.4405 -2.0210 H 1 noname 0.0332 45 H20 -3.7743 4.6485 3.7180 H 1 noname 0.0535 46 H21 -2.7223 6.0243 4.1290 H 1 noname 0.0535 47 H22 -4.4276 6.0243 4.6393 H 1 noname 0.0535 48 H23 -4.7111 1.4546 -3.4016 H 1 noname 0.0394 49 H24 -4.4119 2.6503 -4.6858 H 1 noname 0.0394 50 H25 -3.5294 1.1045 -4.6858 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 9 13 1 13 9 14 1 14 13 10 1 15 11 15 1 16 11 12 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 15 20 2 22 16 21 2 23 16 22 1 24 17 23 1 25 17 22 1 26 18 23 1 27 19 24 1 28 20 21 1 29 23 25 1 30 4 26 1 31 4 27 1 32 4 28 1 33 5 29 1 34 6 30 1 35 7 31 1 36 7 32 1 37 10 33 1 38 10 34 1 39 13 35 1 40 14 36 1 41 14 37 1 42 17 38 1 43 18 39 1 44 18 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 25 50 1 @SUBSTRUCTURE 1 noname 1