@MOLECULE 251603 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 -3.2606 4.1622 -1.3862 S 1 noname 0.0491 2 O1 -4.8006 4.4754 -1.6280 O.2 1 noname -0.1898 3 O2 -2.5163 5.4889 -0.9237 O.2 1 noname -0.1898 4 C1 -3.0974 2.9059 -0.1076 C.3 1 noname 0.1178 5 C2 -2.5232 3.5622 -2.9146 C.3 1 noname 0.0468 6 C3 -3.5697 1.6237 -0.6220 C.2 1 noname 0.0586 7 C4 -1.6282 2.7816 0.3007 C.3 1 noname -0.0376 8 C5 -3.9330 3.3058 1.1101 C.3 1 noname -0.0376 9 N1 -2.9930 1.0369 -1.7103 N.2 1 noname -0.2273 10 C6 -4.6353 0.9417 -0.0199 C.2 1 noname 0.0595 11 C7 -3.3935 -0.1598 -2.2314 C.2 1 noname 0.0600 12 O3 -5.2639 1.4782 1.0996 O.3 1 noname -0.2535 13 C8 -5.0307 -0.3297 -0.5095 C.2 1 noname 0.0749 14 N2 -4.4113 -0.8469 -1.6140 N.2 1 noname -0.2122 15 C9 -2.7649 -0.6910 -3.3959 C.2 1 noname 0.0505 16 C10 -6.7206 1.4168 1.0194 C.3 1 noname 0.0719 17 N3 -6.0937 -0.9092 0.1611 N.3 1 noname -0.0765 18 C11 -2.3572 0.2099 -4.4390 C.2 1 noname 0.0618 19 C12 -2.5099 -2.0833 -3.6035 C.2 1 noname 0.0023 20 C13 -7.1015 -0.0897 0.8573 C.3 1 noname 0.0633 21 C14 -6.1483 -2.3464 0.3600 C.3 1 noname 0.0286 22 F1 -2.5841 1.4838 -4.3031 F 1 noname -0.1581 23 C15 -1.7134 -0.2577 -5.6127 C.2 1 noname 0.0148 24 C16 -1.8657 -2.5433 -4.7623 C.2 1 noname -0.0816 25 C17 -2.7597 -3.2148 -2.8207 C.2 1 noname -0.0357 26 C18 -8.4723 -0.4443 0.2272 C.3 1 noname 0.0650 27 C19 -7.6152 -2.9016 0.4030 C.3 1 noname 0.0600 28 C20 -1.4543 -1.6430 -5.7840 C.2 1 noname -0.0168 29 N4 -1.7226 -3.8726 -4.7057 N.3 1 noname -0.0773 30 C21 -2.2559 -4.2983 -3.5414 C.2 1 noname -0.1117 31 O4 -8.6720 -1.9121 0.1421 O.3 1 noname -0.3782 32 H1 -2.5232 2.4722 -2.9146 H 1 noname 0.0426 33 H2 -3.1014 3.9255 -3.7642 H 1 noname 0.0426 34 H3 -1.4983 3.9255 -2.9906 H 1 noname 0.0426 35 H4 -1.5525 2.7752 1.3880 H 1 noname 0.0253 36 H5 -1.2176 1.8537 -0.0976 H 1 noname 0.0253 37 H6 -1.0676 3.6273 -0.0976 H 1 noname 0.0253 38 H7 -4.2835 2.4089 1.6207 H 1 noname 0.0253 39 H8 -3.3216 3.8968 1.7920 H 1 noname 0.0253 40 H9 -4.7893 3.8968 0.7849 H 1 noname 0.0253 41 H10 -7.0936 1.7647 1.9826 H 1 noname 0.0589 42 H11 -6.9977 1.9424 0.1055 H 1 noname 0.0589 43 H12 -7.1177 -0.3891 1.9053 H 1 noname 0.0520 44 H13 -5.6663 -2.7640 -0.5240 H 1 noname 0.0459 45 H14 -5.7099 -2.5037 1.3454 H 1 noname 0.0459 46 H15 -1.4165 0.4505 -6.3864 H 1 noname 0.0654 47 H16 -3.2479 -3.2459 -1.8467 H 1 noname 0.0643 48 H17 -9.2418 -0.0844 0.9103 H 1 noname 0.0583 49 H18 -8.4515 -0.0925 -0.8043 H 1 noname 0.0583 50 H19 -7.7062 -3.6129 -0.4179 H 1 noname 0.0580 51 H20 -7.7988 -3.2252 1.4275 H 1 noname 0.0580 52 H21 -0.9510 -2.0071 -6.6797 H 1 noname 0.0643 53 H22 -1.2905 -4.4496 -5.4132 H 1 noname 0.1522 54 H23 -2.2765 -5.3439 -3.2341 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 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 2 33 26 31 1 34 27 31 1 35 29 30 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1