@MOLECULE DB04342 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5077 -1.9588 1.8517 S.3 1 noname -0.0373 2 C1 -4.6246 -3.2263 2.3554 C.2 1 noname 0.0758 3 C2 -2.1542 -2.7401 0.9010 C.3 1 noname 0.0263 4 N1 -4.4888 -4.5535 2.2513 N.2 1 noname -0.1041 5 N2 -5.7700 -2.9555 2.9813 N.3 1 noname 0.0718 6 C3 -1.0689 -1.8168 0.8290 C.2 1 noname 0.0264 7 N3 -5.5313 -5.0545 2.8320 N.2 1 noname -0.0818 8 N4 -6.2904 -4.1030 3.2667 N.2 1 noname -0.1731 9 C4 -6.3024 -1.6826 3.2713 C.3 1 noname -0.0070 10 C5 -1.0832 -0.8230 -0.0890 C.2 1 noname 0.0439 11 C6 0.0763 -1.9402 1.7613 C.3 1 noname 0.0730 12 N5 -0.0119 -0.0280 -0.1786 N.3 1 noname 0.0769 13 C7 -2.1593 -0.6376 -0.8996 C.2 1 noname 0.1033 14 O1 0.9957 -0.7895 1.7753 O.3 1 noname -0.3526 15 C8 0.2424 1.2942 -0.5839 C.2 1 noname 0.1069 16 C9 1.2321 -0.3368 0.4162 C.3 1 noname 0.1738 17 O2 -2.0045 -0.1611 -2.0448 O.2 1 noname -0.2526 18 O3 -3.3949 -0.9681 -0.4674 O.3 1 noname -0.2140 19 O4 -0.3776 2.2089 -1.1680 O.2 1 noname -0.2697 20 C10 1.6614 1.0869 0.0362 C.3 1 noname 0.2415 21 O5 2.5821 1.0428 -1.0451 O.3 1 noname -0.3517 22 N6 1.9874 2.0347 1.1232 N.3 1 noname -0.0464 23 C11 2.5223 2.2638 -1.7677 C.3 1 noname 0.0387 24 C12 3.3457 1.8158 1.6740 C.2 1 noname 0.0574 25 O6 4.1319 0.9259 1.2837 O.2 1 noname -0.2882 26 C13 3.6552 2.8086 2.7686 C.3 1 noname 0.1433 27 C14 2.6842 2.6607 3.8487 C.2 1 noname -0.0578 28 C15 4.9984 2.5611 3.2845 C.2 1 noname 0.1432 29 C16 1.8752 3.7326 4.2076 C.2 1 noname -0.0421 30 C17 2.5686 1.4480 4.5182 C.2 1 noname -0.0421 31 O7 5.8684 3.4562 3.2178 O.2 1 noname -0.2501 32 O8 5.3009 1.3655 3.8336 O.3 1 noname -0.2144 33 C18 0.9507 3.5918 5.2360 C.2 1 noname -0.0297 34 C19 1.6440 1.3072 5.5465 C.2 1 noname -0.0297 35 C20 0.8351 2.3791 5.9054 C.2 1 noname -0.0015 36 O9 -0.0629 2.2423 6.9042 O.3 1 noname -0.2861 37 H1 -1.7230 -3.5756 1.4525 H 1 noname 0.0433 38 H2 -2.4343 -2.8641 -0.1451 H 1 noname 0.0433 39 H3 -6.3581 -1.5495 4.3517 H 1 noname 0.0455 40 H4 -5.6594 -0.9136 2.8432 H 1 noname 0.0455 41 H5 -7.3015 -1.6004 2.8432 H 1 noname 0.0455 42 H6 -0.3591 -1.9763 2.7599 H 1 noname 0.0616 43 H7 0.6668 -2.7793 1.3935 H 1 noname 0.0616 44 H8 1.9061 -1.1573 0.1699 H 1 noname 0.0839 45 H9 -3.4078 -0.9715 0.4925 H 1 noname 0.2217 46 H10 1.3546 2.7499 1.4518 H 1 noname 0.1346 47 H11 2.4815 3.0985 -1.0679 H 1 noname 0.0530 48 H12 3.4088 2.3585 -2.3949 H 1 noname 0.0530 49 H13 1.6309 2.2716 -2.3949 H 1 noname 0.0530 50 H14 3.6091 3.8329 2.3986 H 1 noname 0.0556 51 H15 1.9658 4.6835 3.6827 H 1 noname 0.0626 52 H16 3.2029 0.6075 4.2367 H 1 noname 0.0626 53 H17 5.2823 1.4389 4.7906 H 1 noname 0.2213 54 H18 0.3163 4.4323 5.5174 H 1 noname 0.0650 55 H19 1.5534 0.3563 6.0715 H 1 noname 0.0650 56 H20 -0.2144 1.3095 7.0727 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 8 2 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 16 14 1 20 15 19 2 21 15 20 1 22 16 20 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 24 25 2 28 26 24 1 29 26 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 3 37 1 41 3 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 11 42 1 46 11 43 1 47 16 44 1 48 18 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 26 50 1 54 29 51 1 55 30 52 1 56 32 53 1 57 33 54 1 58 34 55 1 59 36 56 1 @SUBSTRUCTURE 1 noname 1