@MOLECULE DB03782 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3832 -0.7565 0.0941 O.2 1 noname -0.2929 2 C1 -1.7047 -1.4585 -0.6864 C.2 1 noname -0.0377 3 N1 -0.3960 -1.2152 -0.8406 N.3 1 noname -0.0686 4 N2 -2.2860 -2.4543 -1.3690 N.3 1 noname -0.0696 5 C2 0.2395 -0.1265 -0.0943 C.3 1 noname 0.0274 6 C3 -3.6631 -2.7103 -1.2068 C.3 1 noname 0.0291 7 C4 1.7656 -0.1160 -0.5053 C.3 1 noname -0.0315 8 C5 -0.4096 1.2719 -0.4366 C.3 1 noname -0.0315 9 C6 0.0712 -0.3989 1.4551 C.3 1 noname -0.0315 10 C7 -4.0517 -3.8356 -2.0519 C.2 1 noname -0.0698 11 C8 2.5237 1.0007 0.3029 C.3 1 noname -0.0391 12 C9 0.3116 2.4183 0.3761 C.3 1 noname -0.0391 13 C10 0.8287 0.7031 2.2863 C.3 1 noname -0.0391 14 C11 -5.3704 -4.2751 -2.0610 C.2 1 noname -0.0537 15 C12 -3.1031 -4.4675 -2.8475 C.2 1 noname -0.0537 16 C13 1.8433 2.3940 -0.0116 C.3 1 noname -0.0474 17 C14 2.3464 0.6831 1.8379 C.3 1 noname -0.0474 18 C15 0.1906 2.0972 1.9159 C.3 1 noname -0.0474 19 C16 -5.7405 -5.3464 -2.8656 C.2 1 noname -0.0548 20 C17 -3.4732 -5.5389 -3.6521 C.2 1 noname -0.0548 21 C18 -4.7918 -5.9783 -3.6611 C.2 1 noname -0.0300 22 N3 -5.1486 -7.0111 -4.4368 N.3 1 noname -0.0154 23 C19 -5.5187 -6.5670 -5.6123 C.2 1 noname -0.1220 24 N4 -5.9003 -7.3859 -6.5120 N.2 1 noname -0.2707 25 N5 -5.4967 -5.2815 -5.8635 N.3 1 noname -0.1313 26 H1 0.0873 -1.8222 -1.4871 H 1 noname 0.1329 27 H2 -1.7021 -2.9973 -1.9890 H 1 noname 0.1327 28 H3 -3.7940 -3.0212 -0.1703 H 1 noname 0.0483 29 H4 -4.1820 -1.8278 -1.5809 H 1 noname 0.0483 30 H5 2.1845 -1.0707 -0.1872 H 1 noname 0.0288 31 H6 1.8076 0.1749 -1.5549 H 1 noname 0.0288 32 H7 -0.2063 1.4608 -1.4907 H 1 noname 0.0288 33 H8 -1.4383 1.2347 -0.0782 H 1 noname 0.0288 34 H9 -0.9890 -0.2833 1.6802 H 1 noname 0.0288 35 H10 0.5726 -1.3441 1.6634 H 1 noname 0.0288 36 H11 3.5795 1.0275 0.0333 H 1 noname 0.0303 37 H12 -0.1361 3.3874 0.1555 H 1 noname 0.0303 38 H13 0.7493 0.5261 3.3589 H 1 noname 0.0303 39 H14 -6.1143 -3.7796 -1.4371 H 1 noname 0.0626 40 H15 -2.0690 -4.1229 -2.8404 H 1 noname 0.0626 41 H16 2.3310 3.1228 0.6358 H 1 noname 0.0272 42 H17 1.8835 2.5138 -1.0942 H 1 noname 0.0272 43 H18 2.6911 -0.3417 1.9762 H 1 noname 0.0272 44 H19 2.8327 1.4986 2.3733 H 1 noname 0.0272 45 H20 0.7863 2.8506 2.4313 H 1 noname 0.0272 46 H21 -0.8755 2.0087 2.1250 H 1 noname 0.0272 47 H22 -6.7745 -5.6910 -2.8727 H 1 noname 0.0639 48 H23 -2.7293 -6.0344 -4.2760 H 1 noname 0.0639 49 H24 -5.1398 -7.9860 -4.1729 H 1 noname 0.1367 50 H25 -6.2848 -8.2112 -6.0748 H 1 noname 0.1898 51 H26 -4.6136 -4.8009 -5.9603 H 1 noname 0.1267 52 H27 -6.3628 -4.7710 -5.9603 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 11 7 1 11 12 8 1 12 13 9 1 13 10 14 2 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 12 16 1 19 13 17 1 20 13 18 1 21 14 19 1 22 15 20 2 23 19 21 2 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 3 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 20 48 1 52 22 49 1 53 24 50 1 54 25 51 1 55 25 52 1 @SUBSTRUCTURE 1 noname 1