@MOLECULE 119026172 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8190 -1.2620 5.0519 S 1 noname -0.0499 2 S2 3.2992 8.7729 4.5355 S 1 noname -0.0445 3 O1 0.4332 0.7952 1.6802 O.3 1 noname -0.2714 4 O2 0.7093 4.6454 4.4932 O.3 1 noname -0.2638 5 O3 -2.3060 -2.7587 4.3869 O.3 1 noname -0.1486 6 O4 -2.1107 -1.0997 6.4804 O.2 1 noname -0.1688 7 O5 -4.4015 -1.4049 5.2736 O.2 1 noname -0.1688 8 O6 3.0637 8.5238 6.2118 O.3 1 noname -0.1484 9 O7 4.8532 8.5560 4.2124 O.2 1 noname -0.1684 10 O8 2.8957 10.2920 4.2276 O.2 1 noname -0.1684 11 N1 -1.2427 3.0290 1.1479 N.3 1 noname 0.0552 12 N2 0.0276 4.9228 1.3200 N.2 1 noname -0.1504 13 N3 -0.5236 3.9050 1.7037 N.2 1 noname -0.2060 14 C1 -3.1557 1.2627 3.7731 C.2 1 noname 0.0165 15 C2 -2.3763 0.0869 3.9632 C.2 1 noname 0.0069 16 C3 -1.6154 2.0462 2.0191 C.2 1 noname 0.0393 17 C4 2.0727 7.8216 2.1627 C.2 1 noname 0.0291 18 C5 2.3215 7.6494 3.5421 C.2 1 noname 0.0350 19 C6 -2.7571 2.2228 2.8165 C.2 1 noname -0.0184 20 C7 -0.7929 0.9223 2.2644 C.2 1 noname 0.0240 21 C8 -1.1697 -0.0297 3.2372 C.2 1 noname 0.0504 22 C9 0.7433 5.7223 2.1246 C.2 1 noname 0.0663 23 C10 1.2833 6.8637 1.4800 C.2 1 noname 0.0204 24 C11 1.8010 6.5333 4.1901 C.2 1 noname 0.0640 25 C12 1.0183 5.5691 3.5217 C.2 1 noname 0.0650 26 C13 -4.3870 1.5261 4.5453 C.3 1 noname 0.0154 27 C14 2.6231 8.9617 1.4054 C.3 1 noname 0.0166 28 C15 0.3399 0.1685 0.3998 C.3 1 noname 0.0424 29 C16 -0.0426 3.4625 4.4384 C.3 1 noname 0.0424 30 H1 -3.2697 3.0989 2.7160 H 1 noname 0.0644 31 H2 -0.5602 -0.8326 3.4210 H 1 noname 0.0668 32 H3 1.1011 7.0056 0.4826 H 1 noname 0.0650 33 H4 2.0164 6.4227 5.1899 H 1 noname 0.0668 34 H5 -5.2317 1.6166 3.8624 H 1 noname 0.0280 35 H6 -4.5654 0.7026 5.2368 H 1 noname 0.0280 36 H7 -4.2726 2.4535 5.1065 H 1 noname 0.0280 37 H8 1.8056 9.5456 0.9825 H 1 noname 0.0280 38 H9 3.2586 8.5908 0.6013 H 1 noname 0.0280 39 H10 3.2117 9.5910 2.0729 H 1 noname 0.0280 40 H11 -0.7578 2.6361 0.4054 H 1 noname 0.1578 41 H12 1.3351 0.0835 -0.0365 H 1 noname 0.0535 42 H13 -0.2932 0.7690 -0.2534 H 1 noname 0.0535 43 H14 -0.0935 -0.8253 0.5125 H 1 noname 0.0535 44 H15 -0.0616 2.9980 5.4242 H 1 noname 0.0535 45 H16 -1.0610 3.6935 4.1259 H 1 noname 0.0535 46 H17 0.4104 2.7769 3.7223 H 1 noname 0.0535 47 H18 -3.0821 -3.2436 4.0363 H 1 noname 0.2388 48 H19 3.9329 8.5014 6.6640 H 1 noname 0.2388 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 15 1 5 2 8 1 6 2 9 2 7 2 10 2 8 2 18 1 9 3 20 1 10 3 28 1 11 4 25 1 12 4 29 1 13 5 47 1 14 8 48 1 15 11 13 1 16 11 16 1 17 11 40 1 18 12 13 2 19 12 22 1 20 14 15 1 21 14 19 2 22 14 26 1 23 15 21 2 24 16 19 1 25 16 20 2 26 17 18 1 27 17 23 2 28 17 27 1 29 18 24 2 30 19 30 1 31 20 21 1 32 21 31 1 33 22 23 1 34 22 25 2 35 23 32 1 36 24 25 1 37 24 33 1 38 26 34 1 39 26 35 1 40 26 36 1 41 27 37 1 42 27 38 1 43 27 39 1 44 28 41 1 45 28 42 1 46 28 43 1 47 29 44 1 48 29 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1