@MOLECULE DB07300 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.3847 1.0162 -0.4432 O.3 1 noname -0.2596 2 C1 2.0505 1.0696 -0.2444 C.2 1 noname 0.0553 3 C2 4.0152 0.4904 0.7155 C.3 1 noname 0.0769 4 C3 1.4863 2.2470 0.3163 C.2 1 noname 0.0454 5 C4 1.2563 -0.0549 -0.6033 C.2 1 noname 0.0372 6 C5 5.5273 0.4299 0.4902 C.3 1 noname 0.0703 7 O2 2.2845 3.2900 0.6286 O.3 1 noname -0.2653 8 C6 0.0858 2.3338 0.5507 C.2 1 noname 0.0181 9 C7 -0.1515 0.0404 -0.3757 C.2 1 noname 0.0342 10 O3 6.1578 -0.0958 1.6488 O.3 1 noname -0.3821 11 C8 2.3898 4.1573 -0.4908 C.3 1 noname 0.0424 12 C9 -0.7574 1.2219 0.2068 C.2 1 noname 0.0052 13 N1 -0.9036 -1.0392 -0.7400 N.2 1 noname -0.2443 14 C10 7.5612 -0.1520 1.4397 C.3 1 noname 0.0357 15 C11 -2.1740 1.1481 0.3966 C.2 1 noname -0.0167 16 C12 -2.2498 -1.1352 -0.5496 C.2 1 noname 0.0051 17 C13 -2.8954 -0.0518 0.0449 C.2 1 noname -0.0349 18 C14 -2.8907 2.2184 0.9966 C.2 1 noname -0.0496 19 C15 -4.2904 -0.1912 0.2281 C.2 1 noname 0.0281 20 C16 -4.2642 2.0247 1.3074 C.2 1 noname 0.0232 21 N2 -4.8750 0.8685 0.8506 N.2 1 noname -0.2768 22 N3 -4.9756 -1.2699 -0.1751 N.3 1 noname -0.1146 23 N4 -4.9424 2.8354 2.2260 N.3 1 noname -0.0208 24 C17 -6.2717 2.8289 2.4301 C.2 1 noname -0.0357 25 C18 -4.4398 3.6111 3.2286 C.2 1 noname -0.0578 26 N5 -6.6091 3.5492 3.5150 N.2 1 noname -0.2382 27 C19 -5.4879 4.0444 4.0371 C.2 1 noname 0.0123 28 H1 3.8204 1.2146 1.5064 H 1 noname 0.0596 29 H2 3.6466 -0.5311 0.8089 H 1 noname 0.0596 30 H3 1.7063 -0.9496 -1.0335 H 1 noname 0.0674 31 H4 5.7221 -0.2943 -0.3008 H 1 noname 0.0590 32 H5 5.8959 1.4514 0.3967 H 1 noname 0.0590 33 H6 -0.3351 3.2394 0.9875 H 1 noname 0.0658 34 H7 2.4755 3.5655 -1.4021 H 1 noname 0.0535 35 H8 1.5013 4.7860 -0.5481 H 1 noname 0.0535 36 H9 3.2734 4.7860 -0.3814 H 1 noname 0.0535 37 H10 8.0715 -0.1724 2.4027 H 1 noname 0.0529 38 H11 7.8091 -1.0526 0.8780 H 1 noname 0.0529 39 H12 7.8803 0.7259 0.8780 H 1 noname 0.0529 40 H13 -2.7838 -2.0341 -0.8575 H 1 noname 0.0847 41 H14 -2.3982 3.1663 1.2135 H 1 noname 0.0666 42 H15 -5.9721 -1.2075 -0.3271 H 1 noname 0.1258 43 H16 -4.4954 -2.1454 -0.3271 H 1 noname 0.1258 44 H17 -6.9864 2.3050 1.7954 H 1 noname 0.1019 45 H18 -3.3833 3.8444 3.3609 H 1 noname 0.0812 46 H19 -5.4387 4.6675 4.9301 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 9 12 1 14 10 14 1 15 12 15 2 16 13 16 1 17 15 17 1 18 15 18 1 19 16 17 2 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 23 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 3 28 1 32 3 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 18 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1