@MOLECULE DB04041 63 65 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7278 -3.7832 -4.4394 S.3 1 noname -0.1363 2 C1 -2.0308 -4.2524 -2.6699 C.3 1 noname 0.0795 3 C2 -3.2596 -4.2356 -5.3276 C.3 1 noname 0.0218 4 N1 -3.4442 -4.4936 -2.4261 N.3 1 noname -0.1137 5 C3 -1.1593 -5.4281 -2.2099 C.3 1 noname 0.1497 6 C4 -4.3354 -3.7341 -4.4937 C.2 1 noname -0.0033 7 C5 -4.4329 -3.9631 -3.1678 C.2 1 noname -0.0065 8 N2 -1.3867 -5.7208 -0.9029 N.2 1 noname -0.4850 9 C6 0.3493 -5.1769 -2.3196 C.2 1 noname 0.1481 10 C7 -5.1358 -2.8926 -5.1422 C.2 1 noname -0.0317 11 C8 -5.5979 -3.6389 -2.5454 C.2 1 noname 0.0952 12 C9 -1.8648 -6.8664 -0.6120 C.2 1 noname -0.1378 13 O1 1.0551 -5.9152 -3.0402 O.2 1 noname -0.2488 14 O2 0.9153 -4.1584 -1.6378 O.3 1 noname -0.2021 15 C10 -6.0201 -2.0500 -4.5936 C.2 1 noname -0.0167 16 O3 -5.5896 -3.2934 -1.3442 O.2 1 noname -0.2537 17 O4 -6.7632 -3.6902 -3.2250 O.3 1 noname -0.2147 18 O5 -2.2131 -7.7112 -1.5646 O.3 1 noname -0.5011 19 C11 -2.0167 -7.2195 0.7666 C.3 1 noname 0.0202 20 C12 2.3125 -3.9258 -1.7393 C.3 1 noname 0.0712 21 C13 -6.7087 -1.1142 -5.3191 C.2 1 noname 0.0715 22 C14 -2.8833 -8.4036 0.9851 C.2 1 noname 0.0143 23 C15 2.6932 -2.7220 -0.8751 C.3 1 noname 0.0670 24 C16 -6.0851 -0.3958 -6.4041 C.2 1 noname 0.0636 25 C17 -8.0666 -0.8546 -4.9373 C.2 1 noname -0.0023 26 S2 -3.1015 -9.2186 2.5273 S.3 1 noname -0.2258 27 C18 -3.7865 -9.0808 0.1400 C.2 1 noname -0.0246 28 N3 4.1316 -2.4825 -0.9797 N.3 1 noname -0.3262 29 C19 2.3447 -2.9925 0.5167 C.2 1 noname -0.0621 30 N4 -4.8415 -0.6342 -6.7197 N.2 1 noname -0.0100 31 C20 -6.8351 0.5759 -7.1295 C.2 1 noname 0.1097 32 C21 -8.8267 0.1126 -5.6663 C.2 1 noname 0.0597 33 C22 -4.5051 -10.2025 2.1461 C.2 1 noname 0.0096 34 C23 -4.6374 -10.0180 0.7599 C.2 1 noname -0.0275 35 O6 1.5342 -2.2512 1.1134 O.2 1 noname -0.4748 36 O7 2.8978 -4.0431 1.1591 O.3 1 noname -0.4748 37 O8 -4.3411 -0.0523 -7.5962 O.2 1 noname -0.1438 38 O9 -4.1792 -1.4970 -6.0738 O.3 1 noname -0.1438 39 C24 -8.1953 0.8071 -6.7491 C.2 1 noname 0.0535 40 N5 -8.8898 1.6876 -7.4165 N.2 1 noname -0.0133 41 O10 -10.0426 1.5593 -7.5251 O.2 1 noname -0.1445 42 O11 -8.3113 2.6805 -7.9454 O.3 1 noname -0.1445 43 H1 -1.8508 -3.5380 -1.8667 H 1 noname 0.0600 44 H2 -3.3575 -3.6703 -6.2543 H 1 noname 0.0431 45 H3 -3.4078 -5.3155 -5.3297 H 1 noname 0.0431 46 H4 -3.7687 -5.0832 -1.6730 H 1 noname 0.1295 47 H5 -1.4753 -6.3028 -2.7785 H 1 noname 0.0542 48 H6 -5.0596 -2.8938 -6.2296 H 1 noname 0.0626 49 H7 -6.1852 -2.1285 -3.5190 H 1 noname 0.0629 50 H8 -7.4946 -3.7224 -2.6040 H 1 noname 0.2217 51 H9 -1.0180 -7.4994 1.1016 H 1 noname 0.0310 52 H10 -2.5274 -6.3721 1.2239 H 1 noname 0.0310 53 H11 2.7862 -4.8104 -1.3137 H 1 noname 0.0585 54 H12 2.4883 -3.6618 -2.7822 H 1 noname 0.0585 55 H13 2.1727 -1.8160 -1.1855 H 1 noname 0.0471 56 H14 -8.5172 -1.3878 -4.1001 H 1 noname 0.0630 57 H15 -3.8248 -8.8903 -0.9325 H 1 noname 0.0634 58 H16 4.7722 -3.2626 -1.0158 H 1 noname 0.1184 59 H17 4.4848 -1.5370 -1.0158 H 1 noname 0.1184 60 H18 -6.3807 1.1271 -7.9528 H 1 noname 0.0671 61 H19 -9.8645 0.3159 -5.4024 H 1 noname 0.0647 62 H20 -5.1986 -10.8401 2.6944 H 1 noname 0.0739 63 H21 -5.3733 -10.5814 0.1863 H 1 noname 0.0631 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 2 13 9 13 2 14 9 14 1 15 10 15 2 16 11 16 2 17 11 17 1 18 12 18 1 19 12 19 1 20 14 20 1 21 15 21 1 22 19 22 1 23 20 23 1 24 21 24 2 25 21 25 1 26 22 26 1 27 22 27 2 28 23 28 1 29 23 29 1 30 24 30 1 31 24 31 1 32 25 32 2 33 26 33 1 34 27 34 1 35 29 35 2 36 29 36 1 37 30 37 2 38 30 38 1 39 31 39 2 40 32 39 1 41 33 34 2 42 39 40 1 43 40 41 2 44 40 42 1 45 2 43 1 46 3 44 1 47 3 45 1 48 4 46 1 49 5 47 1 50 10 48 1 51 15 49 1 52 17 50 1 53 19 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 23 55 1 58 25 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 31 60 1 63 32 61 1 64 33 62 1 65 34 63 1 @SUBSTRUCTURE 1 noname 1