@MOLECULE 72941771 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 1.1493 2.6967 -2.5585 S 1 noname -0.0212 2 O1 4.1153 1.3560 -1.9685 O.2 1 noname -0.2792 3 O2 2.3884 3.4675 -3.1898 O.2 1 noname -0.1868 4 O3 0.4871 3.5953 -1.4262 O.2 1 noname -0.1868 5 O4 1.2397 -4.1738 -1.8404 O.2 1 noname -0.2810 6 O5 -0.1142 -3.8670 2.5627 O.3 1 noname -0.3034 7 N1 0.5643 -1.9674 -1.1544 N.3 1 noname -0.0525 8 N2 1.6733 1.2478 -1.8887 N.3 1 noname 0.1418 9 N3 1.3219 -5.9412 4.2182 N.3 1 noname -0.2954 10 N4 0.7518 -5.0626 0.8914 N.2 1 noname -0.1545 11 C1 1.4727 -1.0614 -1.8632 C.3 1 noname 0.0463 12 C2 0.8805 0.2058 -1.2292 C.3 1 noname 0.0535 13 C3 2.9592 -0.8155 -1.5241 C.3 1 noname 0.0541 14 C4 -0.6415 0.0496 -1.4200 C.3 1 noname -0.0207 15 C5 -0.8201 -1.4849 -1.3490 C.3 1 noname 0.0082 16 C6 3.0597 0.7036 -1.8179 C.2 1 noname 0.1125 17 C7 3.9836 -1.6086 -2.3463 C.3 1 noname -0.0343 18 C8 0.8221 -3.4020 -0.9503 C.2 1 noname 0.0589 19 C9 5.3971 -1.2481 -1.8848 C.3 1 noname -0.0620 20 C10 3.8268 -1.2615 -3.8281 C.3 1 noname -0.0620 21 C11 -0.0652 2.3592 -3.8435 C.3 1 noname 0.0608 22 C12 0.5262 -3.8178 0.4375 C.2 1 noname 0.1064 23 C13 -0.0060 -3.0556 1.4813 C.2 1 noname 0.1207 24 C14 1.4019 -7.1073 5.0720 C.3 1 noname -0.0012 25 C15 2.7127 -5.6574 3.9281 C.3 1 noname -0.0012 26 C16 0.4834 -6.2389 3.0381 C.3 1 noname 0.0637 27 C17 0.3470 -5.0621 2.1640 C.2 1 noname 0.1221 28 C18 2.4127 -6.6868 6.1037 C.3 1 noname -0.0392 29 C19 3.3679 -5.8141 5.3079 C.3 1 noname -0.0392 30 H1 1.3155 -1.1043 -2.9592 H 1 noname 0.0497 31 H2 1.0421 0.2784 -0.1332 H 1 noname 0.0504 32 H3 3.1509 -1.0012 -0.4677 H 1 noname 0.0417 33 H4 -1.1622 0.5152 -0.5832 H 1 noname 0.0297 34 H5 -0.9326 0.4133 -2.4055 H 1 noname 0.0297 35 H6 -1.4202 -1.7408 -0.4757 H 1 noname 0.0436 36 H7 -1.1438 -1.9069 -2.3004 H 1 noname 0.0436 37 H8 3.8160 -2.6761 -2.2035 H 1 noname 0.0305 38 H9 4.5545 -1.8249 -4.4123 H 1 noname 0.0233 39 H10 2.8198 -1.5183 -4.1569 H 1 noname 0.0233 40 H11 3.9944 -0.1940 -3.9710 H 1 noname 0.0233 41 H12 6.1248 -1.8115 -2.4689 H 1 noname 0.0233 42 H13 5.5088 -1.4954 -0.8291 H 1 noname 0.0233 43 H14 5.5647 -0.1806 -2.0276 H 1 noname 0.0233 44 H15 -1.0688 2.4672 -3.4322 H 1 noname 0.0441 45 H16 0.0689 1.3422 -4.2120 H 1 noname 0.0441 46 H17 0.0689 3.0637 -4.6643 H 1 noname 0.0441 47 H18 -0.2653 -2.0701 1.4378 H 1 noname 0.0926 48 H19 2.8109 -4.6244 3.5944 H 1 noname 0.0430 49 H20 3.0954 -6.3844 3.2117 H 1 noname 0.0430 50 H21 0.4380 -7.2718 5.5537 H 1 noname 0.0430 51 H22 1.7480 -7.9631 4.4924 H 1 noname 0.0430 52 H23 -0.5038 -6.5639 3.3666 H 1 noname 0.0519 53 H24 0.9282 -7.0527 2.4655 H 1 noname 0.0519 54 H25 1.9222 -6.0847 6.8686 H 1 noname 0.0280 55 H26 2.9034 -7.5271 6.5947 H 1 noname 0.0280 56 H27 3.4499 -4.8371 5.7842 H 1 noname 0.0280 57 H28 4.3498 -6.2703 5.1823 H 1 noname 0.0280 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 21 1 5 2 16 2 6 5 18 2 7 6 23 1 8 6 27 1 9 7 11 1 10 7 15 1 11 7 18 1 12 8 12 1 13 8 16 1 14 9 24 1 15 9 25 1 16 9 26 1 17 10 22 1 18 10 27 2 19 11 12 1 20 11 13 1 21 11 30 1 22 12 14 1 23 12 31 1 24 13 16 1 25 13 17 1 26 13 32 1 27 14 15 1 28 14 33 1 29 14 34 1 30 15 35 1 31 15 36 1 32 17 19 1 33 17 20 1 34 17 37 1 35 18 22 1 36 19 41 1 37 19 42 1 38 19 43 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 44 1 43 21 45 1 44 21 46 1 45 22 23 2 46 23 47 1 47 24 28 1 48 24 50 1 49 24 51 1 50 25 29 1 51 25 48 1 52 25 49 1 53 26 27 1 54 26 52 1 55 26 53 1 56 28 29 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1