@MOLECULE 71587145 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.5014 -0.1068 1.0971 S.3 1 noname -0.1316 2 O1 -1.9164 1.2755 1.0065 O.2 1 noname -0.2864 3 O2 -2.0223 -2.1760 1.7614 O.3 1 noname -0.2134 4 O3 2.4844 3.1398 -0.7105 O.2 1 noname -0.2890 5 O4 -0.1609 -3.4313 1.9399 O.2 1 noname -0.2489 6 N1 -0.0416 -0.3353 0.4868 N.3 1 noname -0.0432 7 N2 0.9035 2.6790 1.0303 N.3 1 noname -0.0639 8 N3 1.8651 5.2945 1.8509 N.3 1 noname -0.3178 9 C1 1.1567 0.3477 -0.0624 C.3 1 noname 0.0887 10 C2 0.4190 1.7036 0.0430 C.3 1 noname 0.1135 11 C3 0.2057 -1.0521 1.7968 C.3 1 noname 0.1181 12 C4 1.6724 -1.5050 1.9236 C.3 1 noname 0.0376 13 C5 -0.7782 0.9482 0.6065 C.2 1 noname 0.0603 14 C6 2.8151 4.2649 1.4329 C.3 1 noname 0.0901 15 C7 2.0714 -1.5339 3.4004 C.3 1 noname -0.0486 16 C8 1.9036 -2.8028 1.1469 C.3 1 noname -0.0486 17 C9 3.9341 4.8938 0.5420 C.3 1 noname -0.0265 18 C10 3.2751 3.5243 2.7511 C.3 1 noname -0.0265 19 C11 2.0962 3.3323 0.4620 C.2 1 noname 0.0512 20 C12 -0.6800 -2.2989 1.8370 C.2 1 noname 0.1448 21 C13 4.6914 3.8829 3.2759 C.3 1 noname -0.0510 22 C14 5.3505 4.2737 0.6956 C.3 1 noname -0.0510 23 C15 5.7868 4.0083 2.1712 C.3 1 noname -0.0531 24 H1 1.3846 0.0379 -1.0902 H 1 noname 0.0611 25 H2 0.1660 2.1327 -0.9324 H 1 noname 0.0592 26 H3 -0.0081 -0.4470 2.6898 H 1 noname 0.0595 27 H4 0.5097 2.8598 1.8982 H 1 noname 0.1319 28 H5 1.5758 -2.3696 3.8944 H 1 noname 0.0245 29 H6 1.7707 -0.6005 3.8763 H 1 noname 0.0245 30 H7 3.1518 -1.6521 3.4826 H 1 noname 0.0245 31 H8 1.4011 -3.6253 1.6559 H 1 noname 0.0245 32 H9 1.5018 -2.6996 0.1390 H 1 noname 0.0245 33 H10 2.9728 -3.0081 1.0926 H 1 noname 0.0245 34 H11 3.6313 4.8533 -0.5043 H 1 noname 0.0290 35 H12 4.0297 5.9258 0.8797 H 1 noname 0.0290 36 H13 2.5416 3.6955 3.5389 H 1 noname 0.0290 37 H14 3.3224 2.4675 2.4882 H 1 noname 0.0290 38 H15 5.4038 3.3445 0.1283 H 1 noname 0.0267 39 H16 6.0830 4.9200 0.2121 H 1 noname 0.0267 40 H17 4.6433 4.8101 3.8468 H 1 noname 0.0267 41 H18 5.0029 3.1393 4.0095 H 1 noname 0.0267 42 H19 6.4393 3.1359 2.2059 H 1 noname 0.0266 43 H20 6.3948 4.8561 2.4872 H 1 noname 0.0266 44 H21 1.4370 5.7184 1.0253 H 1 noname 0.1194 45 H22 1.1386 4.8719 2.4323 H 1 noname 0.1194 46 H23 -2.5577 -2.8904 1.3572 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 1 11 10 7 1 12 7 19 1 13 7 27 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 22 1 36 17 34 1 37 17 35 1 38 18 21 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 40 1 43 21 41 1 44 22 23 1 45 22 38 1 46 22 39 1 47 23 42 1 48 23 43 1 @SUBSTRUCTURE 1 noname 1