@MOLECULE 76955936 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 -5.6330 0.5310 0.0515 S.3 1 noname -0.1355 2 O1 -5.5573 0.4374 4.7778 O.3 1 noname -0.2132 3 O2 -3.8831 3.8570 3.0204 O.2 1 noname -0.2885 4 O3 -3.4810 1.1536 4.4210 O.2 1 noname -0.2486 5 O4 -3.9835 -3.3611 3.0841 O.3 1 noname -0.2147 6 O5 -3.6043 -4.1073 1.0333 O.2 1 noname -0.2537 7 O6 -0.5676 8.4900 3.6452 O.3 1 noname -0.2861 8 N1 -4.6929 -1.0303 1.8777 N.3 1 noname -0.1133 9 N2 -3.9276 1.9438 1.8561 N.3 1 noname -0.0628 10 N3 -1.2115 2.5823 1.2107 N.3 1 noname -0.3166 11 C1 -5.5334 0.1305 1.8290 C.3 1 noname 0.0834 12 C2 -5.0066 1.3602 2.5920 C.3 1 noname 0.1252 13 C3 -6.3333 -1.0370 -0.5036 C.3 1 noname 0.0219 14 C4 -4.9012 -2.1788 1.1924 C.2 1 noname -0.0069 15 C5 -5.7590 -2.2600 0.1249 C.2 1 noname -0.0068 16 C6 -2.2539 3.6227 1.2757 C.3 1 noname 0.1045 17 C7 -3.3943 3.1548 2.0973 C.2 1 noname 0.0521 18 C8 -4.6363 0.9899 3.9659 C.2 1 noname 0.1452 19 C9 -1.7375 4.9005 1.8358 C.2 1 noname -0.0560 20 C10 -6.1619 -3.4972 -0.3604 C.2 1 noname -0.0487 21 C11 -4.1693 -3.2462 1.7387 C.2 1 noname 0.0951 22 C12 -0.7618 4.9103 2.8627 C.2 1 noname -0.0409 23 C13 -2.3448 6.1263 1.4681 C.2 1 noname -0.0409 24 C14 -7.4117 -3.9280 -0.6749 C.2 1 noname -0.0745 25 C15 -0.3673 6.1136 3.4648 C.2 1 noname -0.0293 26 C16 -1.9578 7.3287 2.0796 C.2 1 noname -0.0293 27 C17 -0.9553 7.3298 3.0683 C.2 1 noname -0.0013 28 C18 -8.6795 -3.2210 -0.6650 C.3 1 noname -0.0467 29 H1 -6.5231 -0.1369 2.2262 H 1 noname 0.0608 30 H2 -5.8259 2.0883 2.6412 H 1 noname 0.0604 31 H3 -3.9382 -0.9941 2.4901 H 1 noname 0.1295 32 H4 -7.3369 -0.8551 -0.1513 H 1 noname 0.0431 33 H5 -6.3160 -1.0341 -1.5999 H 1 noname 0.0431 34 H6 -3.5707 1.4322 1.1121 H 1 noname 0.1320 35 H7 -2.5870 3.7700 0.2437 H 1 noname 0.0611 36 H8 -5.4550 -4.1905 -0.4807 H 1 noname 0.0622 37 H9 -0.4716 2.9289 0.5974 H 1 noname 0.1194 38 H10 -1.6148 1.7620 0.7529 H 1 noname 0.1194 39 H11 -0.3528 4.0346 3.2009 H 1 noname 0.0627 40 H12 -3.1003 6.1406 0.7766 H 1 noname 0.0627 41 H13 -7.4651 -4.8756 -0.9791 H 1 noname 0.0573 42 H14 -5.3249 0.2393 5.7079 H 1 noname 0.2213 43 H15 0.3400 6.0991 4.2024 H 1 noname 0.0650 44 H16 -2.4168 8.2021 1.8116 H 1 noname 0.0650 45 H17 -9.4951 -3.8900 -0.3971 H 1 noname 0.0273 46 H18 -8.8750 -2.8551 -1.6743 H 1 noname 0.0273 47 H19 -8.7218 -2.4020 0.0506 H 1 noname 0.0273 48 H20 -3.4457 -4.1107 3.4286 H 1 noname 0.2217 49 H21 -1.0733 9.2335 3.2555 H 1 noname 0.2181 @BOND 1 1 11 1 2 1 13 1 3 2 18 1 4 2 42 1 5 3 17 2 6 4 18 2 7 5 21 1 8 5 48 1 9 6 21 2 10 7 27 1 11 7 49 1 12 8 11 1 13 8 14 1 14 8 31 1 15 12 9 1 16 9 17 1 17 9 34 1 18 16 10 1 19 10 37 1 20 10 38 1 21 11 12 1 22 11 29 1 23 12 18 1 24 12 30 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 15 2 29 14 21 1 30 15 20 1 31 16 17 1 32 16 19 1 33 16 35 1 34 19 22 2 35 19 23 1 36 20 24 2 37 20 36 1 38 22 25 1 39 22 39 1 40 23 26 2 41 23 40 1 42 24 28 1 43 24 41 1 44 25 27 2 45 25 43 1 46 26 27 1 47 26 44 1 48 28 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1