@MOLECULE DB05039 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.4323 -2.9750 2.4390 O.2 1 noname -0.2801 2 C1 -0.2253 -2.0548 1.9067 C.2 1 noname 0.0913 3 N1 -1.0876 -2.3362 0.8787 N.3 1 noname -0.1303 4 C2 -0.0783 -0.7245 2.3663 C.2 1 noname 0.0463 5 C3 -1.8231 -1.3724 0.2397 C.2 1 noname 0.0151 6 C4 -0.8336 0.2917 1.7335 C.2 1 noname -0.0024 7 C5 -2.6547 -1.7420 -0.8468 C.2 1 noname 0.0228 8 C6 -1.7164 0.0139 0.6436 C.2 1 noname -0.0004 9 O2 -2.7639 -3.0406 -1.1990 O.3 1 noname -0.2789 10 C7 -3.3704 -0.7549 -1.5633 C.2 1 noname -0.0247 11 C8 -2.4627 1.0147 -0.0773 C.2 1 noname -0.0391 12 C9 -3.2696 0.6033 -1.1819 C.2 1 noname -0.0393 13 C10 -2.4226 2.4561 0.2945 C.3 1 noname 0.0922 14 O3 -2.4594 3.3662 -0.8034 O.3 1 noname -0.3869 15 C11 -3.5561 2.7707 1.2699 C.3 1 noname 0.0259 16 N2 -3.3624 4.1023 1.8502 N.3 1 noname -0.3103 17 C12 -4.5213 4.4289 2.6863 C.3 1 noname 0.0150 18 C13 -4.5678 5.9410 2.9745 C.3 1 noname 0.0143 19 C14 -4.6329 3.6909 4.0512 C.3 1 noname 0.0143 20 C15 -5.2962 5.9605 4.2270 C.2 1 noname -0.0665 21 C16 -5.3176 4.6832 4.8503 C.2 1 noname -0.0665 22 C17 -5.8384 7.1161 4.8566 C.2 1 noname -0.0682 23 C18 -5.8680 4.4965 6.1490 C.2 1 noname -0.0682 24 C19 -6.3233 6.9369 6.1792 C.2 1 noname -0.0675 25 C20 -6.3413 5.6635 6.8079 C.2 1 noname -0.0675 26 C21 -6.8184 8.0968 6.9150 C.3 1 noname 0.0029 27 C22 -6.8601 5.5502 8.1679 C.3 1 noname 0.0029 28 C23 -5.6661 8.7389 7.6900 C.3 1 noname -0.0613 29 C24 -8.3635 5.2704 8.1186 C.3 1 noname -0.0613 30 H1 -1.1854 -3.2958 0.5790 H 1 noname 0.1375 31 H2 0.5993 -0.4887 3.1868 H 1 noname 0.0675 32 H3 -0.7328 1.3151 2.0950 H 1 noname 0.0631 33 H4 -2.8095 -3.5837 -0.4087 H 1 noname 0.2182 34 H5 -3.9982 -1.0403 -2.4074 H 1 noname 0.0650 35 H6 -3.8253 1.3484 -1.7512 H 1 noname 0.0627 36 H7 -1.4271 2.6342 0.7010 H 1 noname 0.0665 37 H8 -2.4871 2.8734 -1.6268 H 1 noname 0.2109 38 H9 -4.4778 2.8278 0.6909 H 1 noname 0.0458 39 H10 -3.4764 2.0683 2.0996 H 1 noname 0.0458 40 H11 -2.5609 4.6979 1.6986 H 1 noname 0.1226 41 H12 -5.3191 4.0720 2.0350 H 1 noname 0.0471 42 H13 -3.5590 6.3031 3.1725 H 1 noname 0.0332 43 H14 -5.1863 6.4337 2.2242 H 1 noname 0.0332 44 H15 -5.3004 2.8353 3.9494 H 1 noname 0.0332 45 H16 -3.6379 3.5583 4.4761 H 1 noname 0.0332 46 H17 -5.8799 8.0828 4.3547 H 1 noname 0.0628 47 H18 -5.9241 3.5123 6.6141 H 1 noname 0.0628 48 H19 -7.1470 8.8121 6.1611 H 1 noname 0.0313 49 H20 -7.5293 7.7081 7.6441 H 1 noname 0.0313 50 H21 -6.3763 4.6748 8.6012 H 1 noname 0.0313 51 H22 -6.7224 6.5306 8.6239 H 1 noname 0.0313 52 H23 -5.8471 8.6380 8.7601 H 1 noname 0.0234 53 H24 -4.7318 8.2407 7.4311 H 1 noname 0.0234 54 H25 -5.5983 9.7955 7.4311 H 1 noname 0.0234 55 H26 -8.7530 5.1979 9.1340 H 1 noname 0.0234 56 H27 -8.8671 6.0819 7.5934 H 1 noname 0.0234 57 H28 -8.5414 4.3320 7.5934 H 1 noname 0.0234 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 21 2 25 21 23 1 26 22 24 2 27 23 25 2 28 24 26 1 29 24 25 1 30 25 27 1 31 26 28 1 32 27 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 22 46 1 50 23 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1