@MOLECULE DB01477 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.2410 2.0583 -0.0510 O.3 1 noname -0.2586 2 C1 2.4311 1.4034 1.1348 C.2 1 noname 0.0289 3 C2 1.9589 1.0224 -1.0454 C.3 1 noname 0.1047 4 C3 2.8813 1.9343 2.3708 C.2 1 noname 0.0236 5 C4 2.1742 0.0356 0.9999 C.2 1 noname -0.0093 6 C5 1.5512 -0.2989 -0.2930 C.3 1 noname 0.0632 7 C6 3.0968 0.8073 -2.1100 C.3 1 noname 0.0998 8 O2 3.0480 3.2630 2.5413 O.3 1 noname -0.2675 9 C7 3.1522 1.0131 3.4293 C.2 1 noname -0.0247 10 C8 2.5825 -0.9082 1.9923 C.2 1 noname -0.0513 11 C9 2.1155 -1.6842 -0.8237 C.3 1 noname 0.0411 12 C10 -0.0047 -0.4232 -0.1411 C.3 1 noname 0.0088 13 O3 3.9731 1.9210 -2.2097 O.3 1 noname -0.3861 14 C11 3.8948 -0.3998 -1.9092 C.2 1 noname -0.0633 15 C12 4.3744 3.6233 2.1846 C.3 1 noname 0.0424 16 C13 3.0382 -0.3907 3.2395 C.2 1 noname -0.0587 17 C14 2.5727 -2.3678 1.6803 C.3 1 noname 0.0382 18 C15 3.4724 -1.5393 -1.3298 C.2 1 noname -0.0688 19 C16 1.8806 -2.7526 0.3137 C.3 1 noname 0.0120 20 C17 -0.4533 -1.6712 0.6945 C.3 1 noname -0.0092 21 N1 0.3850 -2.8957 0.4276 N.4 1 noname 0.0111 22 C18 -0.1293 -3.5909 -0.7512 C.3 1 noname -0.0211 23 C19 0.1181 -3.8136 1.5338 C.3 1 noname -0.0211 24 H1 1.1225 1.4357 -1.6090 H 1 noname 0.0649 25 H2 2.6431 0.7045 -3.0958 H 1 noname 0.0673 26 H3 3.4534 1.3909 4.4063 H 1 noname 0.0651 27 H4 1.6714 -2.0517 -1.7489 H 1 noname 0.0426 28 H5 -0.3198 0.4489 0.4319 H 1 noname 0.0343 29 H6 -0.3916 -0.5828 -1.1475 H 1 noname 0.0343 30 H7 4.2098 2.2217 -1.3293 H 1 noname 0.2110 31 H8 4.9344 -0.4575 -2.2316 H 1 noname 0.0600 32 H9 4.9629 3.7831 3.0881 H 1 noname 0.0535 33 H10 4.8225 2.8227 1.5960 H 1 noname 0.0535 34 H11 4.3560 4.5405 1.5960 H 1 noname 0.0535 35 H12 3.3003 -1.0703 4.0504 H 1 noname 0.0626 36 H13 3.6256 -2.6327 1.5835 H 1 noname 0.0386 37 H14 1.9697 -2.8116 2.4725 H 1 noname 0.0386 38 H15 4.2177 -2.3325 -1.2714 H 1 noname 0.0579 39 H16 2.3025 -3.7248 0.0591 H 1 noname 0.0988 40 H17 -0.2781 -1.4265 1.7421 H 1 noname 0.0940 41 H18 -1.4563 -1.9311 0.3559 H 1 noname 0.0940 42 H19 -0.0617 -4.6677 -0.5963 H 1 noname 0.0902 43 H20 -1.1705 -3.3116 -0.9123 H 1 noname 0.0902 44 H21 0.4610 -3.3116 -1.6240 H 1 noname 0.0902 45 H22 0.2031 -4.8415 1.1815 H 1 noname 0.0902 46 H23 0.8413 -3.6417 2.3311 H 1 noname 0.0902 47 H24 -0.8890 -3.6417 1.9136 H 1 noname 0.0902 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 18 2 23 17 19 1 24 19 21 1 25 20 21 1 26 21 22 1 27 21 23 1 28 3 24 1 29 7 25 1 30 9 26 1 31 11 27 1 32 12 28 1 33 12 29 1 34 13 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 15 34 1 39 16 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 22 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 23 47 1 @SUBSTRUCTURE 1 noname 1