@MOLECULE DB07274 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.4552 0.2045 -1.7853 O.2 1 noname -0.2954 2 C1 2.2675 0.5105 -2.0266 C.2 1 noname 0.0154 3 N1 1.8000 0.4442 -3.2807 N.3 1 noname -0.0752 4 C2 1.3804 0.9447 -0.9307 C.2 1 noname -0.0009 5 C3 2.6479 0.0292 -4.3281 C.3 1 noname 0.0144 6 C4 -0.0477 0.7616 -0.8568 C.2 1 noname -0.0127 7 C5 2.0672 1.6151 0.1098 C.2 1 noname -0.0142 8 C6 1.8727 0.0418 -5.6471 C.3 1 noname -0.0358 9 C7 2.1238 -1.2807 -4.9199 C.3 1 noname -0.0358 10 C8 -0.7281 1.2966 0.3184 C.2 1 noname -0.0188 11 C9 -0.7909 0.1005 -1.8875 C.2 1 noname -0.0255 12 C10 1.3783 2.1244 1.2355 C.2 1 noname -0.0413 13 C11 -2.1179 1.1386 0.4971 C.2 1 noname -0.0080 14 C12 -0.0216 1.9661 1.3431 C.2 1 noname -0.0293 15 C13 -2.1741 -0.0687 -1.6995 C.2 1 noname -0.0170 16 C14 -2.7975 0.3988 -0.5082 C.2 1 noname 0.0091 17 O2 -4.0746 -0.0036 -0.2724 O.3 1 noname -0.2011 18 C15 -4.2902 -1.1818 0.4650 C.2 1 noname 0.0162 19 C16 -5.6309 -1.4549 0.8623 C.2 1 noname 0.0029 20 C17 -3.2782 -2.1576 0.7573 C.2 1 noname -0.0067 21 C18 -5.8946 -2.6948 1.5821 C.2 1 noname 0.0407 22 C19 -6.7324 -0.5900 0.5762 C.2 1 noname 0.0232 23 C20 -3.5753 -3.3450 1.4510 C.2 1 noname -0.0053 24 N2 -4.8693 -3.5538 1.8441 N.2 1 noname -0.2642 25 C21 -7.1943 -3.0622 2.0242 C.2 1 noname 0.0344 26 C22 -8.0378 -0.9539 1.0176 C.2 1 noname 0.0424 27 C23 -8.2583 -2.1647 1.7355 C.2 1 noname 0.0549 28 O3 -9.0809 -0.1392 0.7516 O.3 1 noname -0.2658 29 O4 -9.5067 -2.4667 2.1513 O.3 1 noname -0.2634 30 C24 -9.6568 -0.4993 -0.4954 C.3 1 noname 0.0424 31 C25 -9.7158 -1.9309 3.4496 C.3 1 noname 0.0424 32 H1 0.8348 0.7001 -3.4324 H 1 noname 0.1316 33 H2 3.5928 0.4176 -3.9481 H 1 noname 0.0469 34 H3 3.1477 1.7417 0.0430 H 1 noname 0.0630 35 H4 0.8537 0.4247 -5.5921 H 1 noname 0.0283 36 H5 2.4697 0.2081 -6.5438 H 1 noname 0.0283 37 H6 2.8756 -1.9304 -5.3680 H 1 noname 0.0283 38 H7 1.2596 -1.7138 -4.4162 H 1 noname 0.0283 39 H8 -0.3136 -0.2663 -2.7963 H 1 noname 0.0630 40 H9 1.9280 2.6406 2.0225 H 1 noname 0.0623 41 H10 -2.6347 1.5618 1.3585 H 1 noname 0.0656 42 H11 -0.5528 2.3577 2.2106 H 1 noname 0.0629 43 H12 -2.7613 -0.5608 -2.4749 H 1 noname 0.0650 44 H13 -2.2483 -1.9911 0.4414 H 1 noname 0.0666 45 H14 -6.5782 0.3386 0.0265 H 1 noname 0.0659 46 H15 -2.8148 -4.0914 1.6804 H 1 noname 0.0840 47 H16 -7.3678 -3.9940 2.5625 H 1 noname 0.0674 48 H17 -9.6948 -1.5855 -0.5779 H 1 noname 0.0535 49 H18 -10.6667 -0.0944 -0.5597 H 1 noname 0.0535 50 H19 -9.0507 -0.0944 -1.3059 H 1 noname 0.0535 51 H20 -9.8310 -2.7456 4.1646 H 1 noname 0.0535 52 H21 -8.8598 -1.3180 3.7319 H 1 noname 0.0535 53 H22 -10.6172 -1.3180 3.4488 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 1 12 8 9 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 14 2 17 13 16 1 18 15 16 2 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 2 23 19 21 1 24 19 22 2 25 20 23 1 26 21 24 1 27 21 25 2 28 22 26 1 29 23 24 2 30 25 27 1 31 26 28 1 32 26 27 2 33 27 29 1 34 28 30 1 35 29 31 1 36 3 32 1 37 5 33 1 38 7 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 11 39 1 44 12 40 1 45 13 41 1 46 14 42 1 47 15 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 25 47 1 52 30 48 1 53 30 49 1 54 30 50 1 55 31 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1