@MOLECULE 50394846 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 7.4583 0.2884 0.3502 S 1 noname -0.0613 2 O1 8.5038 1.4622 0.5898 O.2 1 noname -0.1932 3 O2 7.9931 -1.0449 1.0317 O.2 1 noname -0.1932 4 N1 5.9335 0.7220 1.0480 N.3 1 noname 0.0110 5 C1 7.2541 0.0184 -1.4177 C.3 1 noname 0.0604 6 C2 5.2085 1.6626 0.1241 C.3 1 noname 0.0290 7 C3 6.1196 1.0314 2.5018 C.3 1 noname 0.0290 8 C4 5.0474 3.1015 0.6842 C.3 1 noname 0.0128 9 C5 4.9951 1.9421 3.0284 C.3 1 noname 0.0128 10 N2 4.7889 3.1577 2.1569 N.3 1 noname -0.2963 11 C6 5.4344 4.3754 2.6923 C.3 1 noname 0.0251 12 C7 4.9327 4.6979 4.0377 C.2 1 noname -0.0294 13 C8 5.7989 4.6084 5.1399 C.2 1 noname 0.0174 14 C9 3.5851 5.0797 4.2022 C.2 1 noname 0.0031 15 N3 5.2894 4.8693 6.3755 N.2 1 noname -0.2456 16 C10 3.0288 5.2962 5.4807 C.2 1 noname 0.0130 17 C11 3.9655 5.1839 6.5722 C.2 1 noname 0.0633 18 C12 1.6163 5.5202 5.6345 C.2 1 noname 0.0827 19 N4 3.5657 5.0846 7.8622 N.3 1 noname 0.0131 20 N5 1.0585 5.6885 6.8738 N.2 1 noname -0.2172 21 N6 0.7852 5.5679 4.5341 N.2 1 noname -0.2386 22 C13 3.1658 3.8877 8.4159 C.2 1 noname -0.0101 23 C14 -0.2665 5.9850 7.0285 C.2 1 noname 0.0964 24 C15 -0.5368 5.8675 4.6585 C.2 1 noname 0.0686 25 C16 2.7635 3.8797 9.7745 C.2 1 noname 0.0077 26 C17 3.1216 2.6399 7.7045 C.2 1 noname -0.0265 27 N7 -1.0375 6.0926 5.9097 N.2 1 noname -0.2274 28 N8 -0.7935 6.1651 8.2473 N.3 1 noname -0.0771 29 C18 -1.3990 5.9465 3.4830 C.3 1 noname 0.0696 30 N9 2.3582 2.6889 10.3356 N.2 1 noname -0.2277 31 C19 2.7013 1.4217 8.2936 C.2 1 noname 0.0028 32 C20 2.3148 1.4859 9.6552 C.2 1 noname 0.0326 33 O3 1.9026 0.3685 10.2906 O.3 1 noname -0.2487 34 C21 3.0193 -0.2781 10.8834 C.3 1 noname 0.0440 35 H1 7.2305 -1.0521 -1.6214 H 1 noname 0.0440 36 H2 6.3199 0.4719 -1.7489 H 1 noname 0.0440 37 H3 8.0881 0.4719 -1.9532 H 1 noname 0.0440 38 H4 5.8454 1.7450 -0.7567 H 1 noname 0.0458 39 H5 4.2022 1.2538 0.0327 H 1 noname 0.0458 40 H6 6.0263 0.0791 3.0239 H 1 noname 0.0458 41 H7 7.0463 1.6015 2.5694 H 1 noname 0.0458 42 H8 6.0086 3.5967 0.5461 H 1 noname 0.0444 43 H9 4.1503 3.5145 0.2230 H 1 noname 0.0444 44 H10 4.0718 1.3669 2.9592 H 1 noname 0.0444 45 H11 5.3295 2.3218 3.9938 H 1 noname 0.0444 46 H12 6.4921 4.1391 2.8085 H 1 noname 0.0481 47 H13 5.1275 5.1977 2.0459 H 1 noname 0.0481 48 H14 6.8505 4.3404 5.0379 H 1 noname 0.0843 49 H15 2.9584 5.2106 3.3200 H 1 noname 0.0635 50 H16 3.5658 5.9233 8.4249 H 1 noname 0.1358 51 H17 2.7658 4.7834 10.3840 H 1 noname 0.0857 52 H18 3.4243 2.6160 6.6577 H 1 noname 0.0641 53 H19 -0.1893 6.2330 9.0538 H 1 noname 0.1273 54 H20 -1.7950 6.2330 8.3594 H 1 noname 0.1273 55 H21 -1.6465 4.9400 3.1456 H 1 noname 0.0312 56 H22 -2.3148 6.4793 3.7393 H 1 noname 0.0312 57 H23 -0.8796 6.4793 2.6865 H 1 noname 0.0312 58 H24 2.6767 0.4882 7.7314 H 1 noname 0.0667 59 H25 2.9337 -0.2286 11.9690 H 1 noname 0.0535 60 H26 3.0447 -1.3212 10.5682 H 1 noname 0.0535 61 H27 3.9366 0.2192 10.5682 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 19 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1