@MOLECULE 251620 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 -6.0331 -9.2395 -0.1279 S 1 noname -0.0312 2 O1 -4.9970 -9.7441 -1.2234 O.2 1 noname -0.1967 3 O2 -5.4438 -9.5109 1.3237 O.2 1 noname -0.1967 4 C1 -6.3070 -7.5434 -0.3312 C.2 1 noname 0.0230 5 C2 -7.5881 -10.1255 -0.3196 C.3 1 noname 0.0505 6 C3 -5.3651 -6.7613 -0.9895 C.2 1 noname 0.0425 7 C4 -7.4688 -6.9628 0.1639 C.2 1 noname 0.0252 8 C5 -5.5852 -5.3986 -1.1528 C.2 1 noname -0.0030 9 C6 -7.6889 -5.6001 0.0005 C.2 1 noname -0.0272 10 C7 -4.6434 -4.6165 -1.8112 C.2 1 noname 0.0570 11 C8 -6.7471 -4.8180 -0.6578 C.2 1 noname 0.0052 12 N1 -3.8626 -5.1364 -2.7820 N.2 1 noname -0.2428 13 C9 -4.4746 -3.2654 -1.4886 C.2 1 noname 0.0440 14 C10 -2.9584 -4.4190 -3.5193 C.2 1 noname 0.0554 15 O3 -5.2607 -2.7093 -0.5080 O.3 1 noname -0.2547 16 C11 -3.4748 -2.5055 -2.1766 C.2 1 noname 0.0706 17 N2 -2.8040 -3.1002 -3.2190 N.2 1 noname -0.2306 18 C12 -2.1265 -5.0527 -4.4995 C.2 1 noname -0.0001 19 C13 -4.5686 -1.7831 0.3472 C.3 1 noname 0.0719 20 N3 -3.0963 -1.2661 -1.6332 N.3 1 noname -0.0766 21 C14 -1.2075 -4.3762 -5.3678 C.2 1 noname -0.0066 22 C15 -2.1566 -6.4896 -4.6258 C.2 1 noname -0.0156 23 C16 -3.7217 -0.7322 -0.4274 C.3 1 noname 0.0633 24 C17 -1.9655 -0.5261 -2.1542 C.3 1 noname 0.0286 25 C18 -0.4217 -5.0686 -6.3135 C.2 1 noname -0.0793 26 C19 -0.8624 -3.0287 -5.5379 C.2 1 noname -0.0304 27 C20 -1.3634 -7.1962 -5.5654 C.2 1 noname -0.0383 28 C21 -4.4137 0.5681 -0.9413 C.3 1 noname 0.0650 29 C22 -2.2573 0.9900 -2.2744 C.3 1 noname 0.0600 30 N4 0.3322 -4.2168 -7.0197 N.3 1 noname -0.0764 31 C23 -0.4902 -6.4842 -6.4290 C.2 1 noname -0.0289 32 C24 0.0830 -2.9719 -6.5643 C.2 1 noname -0.1103 33 O4 -3.5251 1.4673 -1.6937 O.3 1 noname -0.3782 34 H1 -7.9971 -10.3586 0.6636 H 1 noname 0.0430 35 H2 -8.2951 -9.5041 -0.8692 H 1 noname 0.0430 36 H3 -7.4139 -11.0506 -0.8692 H 1 noname 0.0430 37 H4 -4.4540 -7.2166 -1.3777 H 1 noname 0.0645 38 H5 -8.2074 -7.5761 0.6801 H 1 noname 0.0638 39 H6 -8.6000 -5.1448 0.3887 H 1 noname 0.0623 40 H7 -6.9196 -3.7494 -0.7859 H 1 noname 0.0629 41 H8 -5.3641 -1.2441 0.8619 H 1 noname 0.0589 42 H9 -3.8760 -2.4047 0.9145 H 1 noname 0.0589 43 H10 -2.8123 -7.0714 -3.9780 H 1 noname 0.0630 44 H11 -2.9812 -0.5017 0.3385 H 1 noname 0.0520 45 H12 -1.1820 -0.6484 -1.4064 H 1 noname 0.0459 46 H13 -1.8202 -0.9105 -3.1638 H 1 noname 0.0459 47 H14 -1.2564 -2.1819 -4.9760 H 1 noname 0.0643 48 H15 -1.4247 -8.2829 -5.6236 H 1 noname 0.0623 49 H16 -5.1692 0.2601 -1.6640 H 1 noname 0.0583 50 H17 -4.7035 1.1414 -0.0607 H 1 noname 0.0583 51 H18 -1.4885 1.4953 -1.6899 H 1 noname 0.0580 52 H19 -2.3564 1.1975 -3.3398 H 1 noname 0.0580 53 H20 0.9717 -4.4674 -7.7602 H 1 noname 0.1522 54 H21 0.1149 -7.0133 -7.1653 H 1 noname 0.0642 55 H22 0.5625 -2.0755 -6.9576 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 16 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 31 1 36 28 33 1 37 29 33 1 38 30 32 1 39 5 34 1 40 5 35 1 41 5 36 1 42 6 37 1 43 7 38 1 44 9 39 1 45 11 40 1 46 19 41 1 47 19 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 24 46 1 52 26 47 1 53 27 48 1 54 28 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1