@MOLECULE 121225233 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.6421 -3.8722 1.3548 O.3 1 noname -0.3913 2 N1 0.9209 -1.0774 1.6689 N.3 1 noname -0.0359 3 N2 -0.8218 0.0547 0.3088 N.3 1 noname -0.0288 4 N3 0.0545 -0.4807 3.6663 N.2 1 noname -0.2371 5 N4 -2.8872 -0.0272 3.5537 N.3 1 noname -0.3193 6 C1 1.8499 -1.5855 0.6553 C.3 1 noname -0.0276 7 C2 2.8578 -0.5013 0.1581 C.3 1 noname -0.0316 8 C3 2.6081 -2.9075 0.9955 C.3 1 noname 0.0702 9 C4 2.2203 0.7955 -0.3582 C.3 1 noname -0.0514 10 C5 -0.2101 -0.3767 1.4653 C.2 1 noname -0.0247 11 C6 3.2996 1.8481 -0.7021 C.3 1 noname -0.0532 12 C7 -0.7159 -0.0174 2.6964 C.2 1 noname 0.0166 13 C8 1.0267 -1.1166 3.0247 C.2 1 noname -0.0763 14 C9 2.5918 3.1451 -1.1525 C.3 1 noname -0.0535 15 C10 3.7246 -2.8593 2.0808 C.3 1 noname -0.0371 16 C11 -1.9202 0.8178 2.8422 C.3 1 noname 0.0699 17 C12 3.6206 4.2345 -1.5195 C.3 1 noname -0.0561 18 C13 -2.4350 1.2668 1.5442 C.2 1 noname -0.0560 19 C14 -1.8864 0.8838 0.3607 C.2 1 noname -0.1047 20 C15 3.0047 5.5564 -1.9984 C.3 1 noname -0.0654 21 H1 1.2805 -1.8233 -0.2336 H 1 noname 0.0536 22 H2 3.5179 -0.8906 -0.6339 H 1 noname 0.0286 23 H3 3.4848 -0.1794 0.9860 H 1 noname 0.0286 24 H4 3.0685 -3.3024 0.0850 H 1 noname 0.0616 25 H5 1.5751 0.5940 -1.2269 H 1 noname 0.0267 26 H6 1.6310 1.2442 0.4423 H 1 noname 0.0267 27 H7 3.9518 1.4472 -1.4860 H 1 noname 0.0266 28 H8 3.9056 2.0414 0.1951 H 1 noname 0.0266 29 H9 1.7563 -1.5402 3.5614 H 1 noname 0.1015 30 H10 1.9633 2.9015 -2.0146 H 1 noname 0.0266 31 H11 1.9455 3.4924 -0.3365 H 1 noname 0.0266 32 H12 4.4020 -1.9908 1.9368 H 1 noname 0.0257 33 H13 3.3688 -2.8870 3.1170 H 1 noname 0.0257 34 H14 4.3079 -3.7725 1.9627 H 1 noname 0.0257 35 H15 -1.6073 1.6724 3.4533 H 1 noname 0.0577 36 H16 -0.1548 0.4221 -0.2920 H 1 noname 0.1349 37 H17 4.2983 3.8519 -2.2827 H 1 noname 0.0264 38 H18 4.2132 4.4440 -0.6290 H 1 noname 0.0264 39 H19 -3.2206 1.8839 1.5646 H 1 noname 0.0606 40 H20 1.0273 -4.0139 0.6049 H 1 noname 0.2105 41 H21 -2.2798 1.2307 -0.4897 H 1 noname 0.0750 42 H22 -3.7565 0.4921 3.6918 H 1 noname 0.1193 43 H23 -3.0759 -0.8670 3.0028 H 1 noname 0.1193 44 H24 3.8000 6.2635 -2.2343 H 1 noname 0.0230 45 H25 2.3732 5.9691 -1.2116 H 1 noname 0.0230 46 H26 2.4034 5.3754 -2.8893 H 1 noname 0.0230 @BOND 1 8 1 1 2 1 40 1 3 2 6 1 4 2 10 1 5 2 13 1 6 3 10 1 7 3 19 1 8 3 36 1 9 4 12 1 10 4 13 2 11 5 16 1 12 5 42 1 13 5 43 1 14 6 7 1 15 6 8 1 16 6 21 1 17 7 9 1 18 7 22 1 19 7 23 1 20 8 15 1 21 8 24 1 22 9 11 1 23 9 25 1 24 9 26 1 25 10 12 2 26 11 14 1 27 11 27 1 28 11 28 1 29 12 16 1 30 13 29 1 31 14 17 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 16 18 1 38 16 35 1 39 17 20 1 40 17 37 1 41 17 38 1 42 18 19 2 43 18 39 1 44 19 41 1 45 20 44 1 46 20 45 1 47 20 46 1 @SUBSTRUCTURE 1 noname 1