@MOLECULE DB04843 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4261 -4.1679 -0.6211 O.2 1 noname -0.2382 2 C1 -1.3095 -3.1258 0.0594 C.2 1 noname 0.1642 3 O2 -0.5291 -3.0816 1.2363 O.3 1 noname -0.1880 4 C2 -2.0145 -1.7972 -0.3369 C.3 1 noname 0.2011 5 C3 0.2721 -4.2836 1.1822 C.3 1 noname 0.1153 6 O3 -2.6953 -1.3655 0.8321 O.3 1 noname -0.3712 7 C4 -1.0688 -0.6661 -0.6891 C.2 1 noname -0.0349 8 C5 -3.0869 -2.1260 -1.3447 C.2 1 noname -0.0349 9 C6 0.6931 -4.6148 2.6531 C.3 1 noname 0.0174 10 C7 1.5118 -4.1782 0.2008 C.3 1 noname -0.0137 11 C8 -1.5099 0.6515 -0.2916 C.2 1 noname -0.0441 12 C9 0.1174 -0.8160 -1.5132 C.2 1 noname -0.0441 13 C10 -4.0494 -3.1936 -1.0817 C.2 1 noname -0.0441 14 C11 -3.1846 -1.3897 -2.5876 C.2 1 noname -0.0441 15 N1 2.1376 -4.9653 2.8479 N.4 1 noname 0.0102 16 C12 2.7384 -3.4380 0.7958 C.3 1 noname -0.0017 17 C13 -0.8240 1.8168 -0.7811 C.2 1 noname -0.0571 18 C14 0.7983 0.3494 -1.9944 C.2 1 noname -0.0571 19 C15 -5.0158 -3.5635 -2.0648 C.2 1 noname -0.0571 20 C16 -4.1685 -1.7366 -3.5620 C.2 1 noname -0.0571 21 C17 3.1381 -4.1074 2.1436 C.3 1 noname -0.0103 22 C18 2.4429 -4.9968 4.2773 C.3 1 noname -0.0212 23 C19 2.2914 -6.2944 2.2585 C.3 1 noname -0.0212 24 C20 0.3011 1.6377 -1.6401 C.2 1 noname -0.0608 25 C21 -5.0439 -2.8264 -3.2849 C.2 1 noname -0.0608 26 H1 -0.3926 -5.0384 0.7620 H 1 noname 0.0678 27 H2 -2.9872 -2.1304 1.3333 H 1 noname 0.2124 28 H3 0.5531 -3.6980 3.2257 H 1 noname 0.0968 29 H4 0.1511 -5.5189 2.9307 H 1 noname 0.0968 30 H5 1.8487 -5.2002 0.0275 H 1 noname 0.0298 31 H6 1.1833 -3.5632 -0.6371 H 1 noname 0.0298 32 H7 -2.3616 0.7666 0.3787 H 1 noname 0.0626 33 H8 0.4973 -1.8046 -1.7711 H 1 noname 0.0626 34 H9 -4.0464 -3.7261 -0.1306 H 1 noname 0.0626 35 H10 -2.5068 -0.5611 -2.7929 H 1 noname 0.0626 36 H11 3.5668 -3.5970 0.1054 H 1 noname 0.0333 37 H12 2.4111 -2.4251 1.0301 H 1 noname 0.0333 38 H13 -1.1517 2.8192 -0.5056 H 1 noname 0.0622 39 H14 1.6842 0.2570 -2.6226 H 1 noname 0.0622 40 H15 -5.7113 -4.3842 -1.8892 H 1 noname 0.0622 41 H16 -4.2496 -1.1817 -4.4967 H 1 noname 0.0622 42 H17 3.3123 -3.2860 2.8387 H 1 noname 0.0940 43 H18 3.9470 -4.7964 1.9004 H 1 noname 0.0940 44 H19 2.5142 -6.0321 4.6109 H 1 noname 0.0902 45 H20 3.3915 -4.4910 4.4575 H 1 noname 0.0902 46 H21 1.6508 -4.4910 4.8293 H 1 noname 0.0902 47 H22 2.3772 -7.0362 3.0525 H 1 noname 0.0902 48 H23 1.4217 -6.5212 1.6418 H 1 noname 0.0902 49 H24 3.1899 -6.3166 1.6418 H 1 noname 0.0902 50 H25 0.8005 2.5196 -2.0413 H 1 noname 0.0622 51 H26 -5.7720 -3.1106 -4.0446 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 7 11 2 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 10 16 1 16 11 17 1 17 12 18 2 18 13 19 1 19 14 20 2 20 15 21 1 21 15 22 1 22 15 23 1 23 16 21 1 24 17 24 2 25 18 24 1 26 19 25 2 27 20 25 1 28 5 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 25 51 1 @SUBSTRUCTURE 1 noname 1