@MOLECULE DB01061 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 2.5001 -0.7477 1.4175 S.3 1 noname -0.1316 2 C1 2.9717 -0.2978 -0.3060 C.3 1 noname 0.0376 3 C2 0.6645 -0.6404 1.2728 C.3 1 noname 0.0887 4 C3 1.6578 0.3958 -0.7450 C.3 1 noname 0.1181 5 C4 4.1045 0.7301 -0.2730 C.3 1 noname -0.0486 6 C5 3.2503 -1.5207 -1.1822 C.3 1 noname -0.0486 7 N1 0.4029 -0.1032 -0.0751 N.3 1 noname -0.0432 8 C6 -0.1094 0.4759 1.9611 C.3 1 noname 0.1135 9 C7 1.5450 0.2674 -2.2713 C.2 1 noname 0.1448 10 C8 -0.3277 1.0284 0.5498 C.2 1 noname 0.0603 11 N2 0.7185 1.3206 2.7845 N.3 1 noname -0.0633 12 O1 1.4912 1.2938 -2.9826 O.2 1 noname -0.2489 13 O2 1.5041 -0.9541 -2.8447 O.3 1 noname -0.2134 14 O3 -0.9010 2.0428 0.0973 O.2 1 noname -0.2864 15 C9 -0.0303 1.5679 4.0067 C.2 1 noname 0.0522 16 O4 -1.1290 1.0546 4.3097 O.2 1 noname -0.2883 17 C10 0.7646 2.5720 4.8634 C.3 1 noname 0.1143 18 N3 1.3171 3.6362 4.0112 N.3 1 noname -0.0542 19 C11 -0.0146 3.0833 6.0079 C.2 1 noname -0.0435 20 C12 2.5448 4.2553 4.5689 C.2 1 noname 0.0112 21 C13 0.4295 2.6907 7.3170 C.2 1 noname -0.0498 22 C14 -1.1572 3.9359 5.8234 C.2 1 noname -0.0498 23 O5 2.9290 4.0966 5.7478 O.2 1 noname -0.2832 24 N4 3.2711 5.0902 3.5633 N.3 1 noname 0.0840 25 C15 -0.3191 3.1055 8.4649 C.2 1 noname -0.0586 26 C16 -1.8836 4.3484 6.9793 C.2 1 noname -0.0586 27 C17 4.3765 5.8556 4.1788 C.2 1 noname 0.0076 28 C18 2.3962 6.1786 3.0727 C.3 1 noname 0.0293 29 C19 -1.4787 3.9227 8.2876 C.2 1 noname -0.0611 30 O6 5.4779 5.3671 4.5114 O.2 1 noname -0.2841 31 N5 4.0086 7.2590 4.3459 N.3 1 noname -0.0644 32 C20 3.0567 7.5347 3.2862 C.3 1 noname 0.0179 33 H1 0.1839 -1.5687 1.5818 H 1 noname 0.0611 34 H2 1.6998 1.4344 -0.4168 H 1 noname 0.0595 35 H3 4.3571 0.9593 0.7623 H 1 noname 0.0245 36 H4 4.9798 0.3226 -0.7788 H 1 noname 0.0245 37 H5 3.7837 1.6408 -0.7788 H 1 noname 0.0245 38 H6 3.4471 -2.3850 -0.5478 H 1 noname 0.0245 39 H7 2.3833 -1.7219 -1.8115 H 1 noname 0.0245 40 H8 4.1188 -1.3266 -1.8115 H 1 noname 0.0245 41 H9 -0.9017 0.3150 2.6921 H 1 noname 0.0592 42 H10 1.6376 1.6689 2.5521 H 1 noname 0.1319 43 H11 1.4816 -1.6279 -2.1612 H 1 noname 0.2213 44 H12 1.6217 2.0928 5.3366 H 1 noname 0.0618 45 H13 0.8975 3.9128 3.1351 H 1 noname 0.1335 46 H14 1.3266 2.0835 7.4381 H 1 noname 0.0626 47 H15 -1.4656 4.2620 4.8301 H 1 noname 0.0626 48 H16 -0.0091 2.8019 9.4648 H 1 noname 0.0622 49 H17 -2.7543 4.9936 6.8621 H 1 noname 0.0622 50 H18 2.3085 6.0320 1.9961 H 1 noname 0.0455 51 H19 1.5054 6.1547 3.7004 H 1 noname 0.0455 52 H20 -2.0602 4.2243 9.1589 H 1 noname 0.0622 53 H21 4.3427 7.9040 5.0476 H 1 noname 0.1324 54 H22 3.6259 7.7953 2.3939 H 1 noname 0.0447 55 H23 2.3168 8.2299 3.6830 H 1 noname 0.0447 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 22 26 2 28 24 27 1 29 24 28 1 30 25 29 2 31 26 29 1 32 27 30 2 33 27 31 1 34 28 32 1 35 31 32 1 36 3 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 11 42 1 46 13 43 1 47 17 44 1 48 18 45 1 49 21 46 1 50 22 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 31 53 1 57 32 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1