@MOLECULE 125396 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 4.8850 -1.1573 4.9907 S 1 noname -0.1167 2 O1 4.6382 -0.1237 6.1734 O.2 1 noname -0.1979 3 O2 6.4359 -1.2051 4.6435 O.2 1 noname -0.1979 4 N1 4.3540 -2.7317 5.4795 N.3 1 noname 0.0038 5 C1 3.9963 -0.6572 3.5931 C.2 1 noname 0.0205 6 C2 3.0676 -2.6210 6.1654 C.3 1 noname 0.0047 7 C3 5.3401 -3.3192 6.3850 C.3 1 noname 0.0047 8 C4 3.5165 -1.6594 2.6894 C.2 1 noname 0.0156 9 C5 3.7706 0.7421 3.3871 C.2 1 noname 0.0156 10 C6 2.7722 -1.2430 1.5424 C.2 1 noname -0.0252 11 C7 3.0309 1.1499 2.2335 C.2 1 noname -0.0252 12 C8 2.5216 0.1541 1.3207 C.2 1 noname -0.0149 13 C9 1.6888 0.4888 0.1338 C.3 1 noname 0.0568 14 N2 2.4805 1.1549 -0.9177 N.3 1 noname -0.3202 15 C10 0.3930 1.1561 0.4638 C.2 1 noname -0.0265 16 C11 0.2825 2.5533 0.6167 C.2 1 noname 0.0194 17 C12 -0.7639 0.3837 0.7009 C.2 1 noname 0.0051 18 N3 -0.9070 3.0930 1.0072 N.2 1 noname -0.2450 19 C13 -2.0317 0.9238 1.1225 C.2 1 noname 0.0137 20 C14 -2.0515 2.3777 1.2757 C.2 1 noname 0.0634 21 C15 -3.0616 -0.0883 1.3313 C.2 1 noname 0.0827 22 N4 -2.9459 3.4073 1.6402 N.3 1 noname 0.0131 23 N5 -4.3079 0.2930 1.7196 N.2 1 noname -0.2171 24 N6 -2.8700 -1.4486 1.1562 N.2 1 noname -0.2385 25 C16 -4.2269 3.7870 2.0229 C.2 1 noname -0.0101 26 C17 -5.3274 -0.5842 1.9217 C.2 1 noname 0.0964 27 C18 -3.8642 -2.3721 1.3474 C.2 1 noname 0.0686 28 C19 -4.5315 5.1794 2.2431 C.2 1 noname 0.0077 29 C20 -5.3049 2.8838 2.2171 C.2 1 noname -0.0265 30 N7 -5.0879 -1.9109 1.7289 N.2 1 noname -0.2274 31 N8 -6.5382 -0.1535 2.3013 N.3 1 noname -0.0771 32 C21 -3.6209 -3.7980 1.1496 C.3 1 noname 0.0696 33 N9 -5.8108 5.5619 2.6228 N.2 1 noname -0.2277 34 C22 -6.6224 3.2391 2.6056 C.2 1 noname 0.0028 35 C23 -6.8291 4.6384 2.8028 C.2 1 noname 0.0326 36 O3 -8.0513 5.0745 3.1751 O.3 1 noname -0.2487 37 C24 -8.1343 5.0971 4.5925 C.3 1 noname 0.0440 38 H1 3.2283 -2.6349 7.2435 H 1 noname 0.0408 39 H2 2.5841 -1.6862 5.8821 H 1 noname 0.0408 40 H3 2.4315 -3.4596 5.8821 H 1 noname 0.0408 41 H4 5.0384 -3.1395 7.4169 H 1 noname 0.0408 42 H5 5.4031 -4.3927 6.2066 H 1 noname 0.0408 43 H6 6.3141 -2.8635 6.2066 H 1 noname 0.0408 44 H7 3.7136 -2.7160 2.8708 H 1 noname 0.0639 45 H8 4.1531 1.4800 4.0923 H 1 noname 0.0639 46 H9 2.3973 -1.9874 0.8400 H 1 noname 0.0626 47 H10 2.8568 2.2104 2.0515 H 1 noname 0.0626 48 H11 1.3772 -0.4580 -0.3073 H 1 noname 0.0565 49 H12 2.0527 1.3830 -1.8038 H 1 noname 0.1193 50 H13 3.4503 1.3830 -0.7516 H 1 noname 0.1193 51 H14 1.1235 3.2216 0.4315 H 1 noname 0.0843 52 H15 -0.6729 -0.6919 0.5496 H 1 noname 0.0635 53 H16 -2.4297 4.2751 1.6161 H 1 noname 0.1358 54 H17 -3.7794 5.9586 2.1199 H 1 noname 0.0857 55 H18 -5.1034 1.8252 2.0536 H 1 noname 0.0641 56 H19 -6.7014 0.8329 2.4443 H 1 noname 0.1273 57 H20 -7.2877 -0.8153 2.4443 H 1 noname 0.1273 58 H21 -3.5369 -4.2902 2.1185 H 1 noname 0.0312 59 H22 -4.4493 -4.2340 0.5913 H 1 noname 0.0312 60 H23 -2.6947 -3.9345 0.5913 H 1 noname 0.0312 61 H24 -7.4105 2.4984 2.7414 H 1 noname 0.0667 62 H25 -8.1565 4.0753 4.9715 H 1 noname 0.0535 63 H26 -7.2666 5.6166 4.9990 H 1 noname 0.0535 64 H27 -9.0435 5.6166 4.8949 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 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 21 1 22 19 20 1 23 20 22 1 24 21 23 2 25 21 24 1 26 22 25 1 27 23 26 1 28 24 27 2 29 25 28 2 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 1 34 27 30 1 35 28 33 1 36 29 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 36 37 1 41 6 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 16 51 1 55 17 52 1 56 22 53 1 57 28 54 1 58 29 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 34 61 1 65 37 62 1 66 37 63 1 67 37 64 1 @SUBSTRUCTURE 1 noname 1