@MOLECULE 91810650 32 34 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0741 2.4652 1.0895 S.3 1 noname 0.0000 2 O1 1.5804 1.1255 -0.2375 O.3 1 noname 0.0000 3 O2 2.6099 -2.6272 1.3700 O.3 1 noname 0.0000 4 N1 1.7933 -2.0583 0.4611 N.3 1 noname 0.0000 5 C1 0.5490 0.1102 0.0020 C.3 1 noname 0.0000 6 C2 0.3651 -0.7830 -1.3286 C.3 1 noname 0.0000 7 C3 1.1933 -0.8295 1.1064 C.3 1 noname 0.0000 8 C4 1.8163 -1.0996 -1.9171 C.3 1 noname 0.0000 9 C5 -0.2912 -2.2029 -1.0207 C.3 1 noname 0.0000 10 C6 0.6231 -2.9411 0.0483 C.3 1 noname 0.0000 11 C7 2.6741 -1.7078 -0.7271 C.3 1 noname 0.0000 12 C8 -0.7343 0.8549 0.4925 C.3 1 noname 0.0000 13 C9 1.6777 2.2472 0.6508 C.3 1 noname 0.0000 14 C10 2.5895 2.0441 1.8673 C.3 1 noname 0.0000 15 H1 -0.2208 -0.2536 -2.0800 H 1 noname 0.0000 16 H2 0.4259 -1.1314 1.8192 H 1 noname 0.0000 17 H3 1.9570 -0.2494 1.6246 H 1 noname 0.0000 18 H4 -1.2897 -2.0598 -0.6078 H 1 noname 0.0000 19 H5 1.7315 -1.8353 -2.7168 H 1 noname 0.0000 20 H6 2.3174 -0.2018 -2.2791 H 1 noname 0.0000 21 H7 -0.3925 -2.8056 -1.9233 H 1 noname 0.0000 22 H8 0.0273 -3.1888 0.9268 H 1 noname 0.0000 23 H9 1.0401 -3.8381 -0.4094 H 1 noname 0.0000 24 H10 3.1914 -2.6029 -1.0725 H 1 noname 0.0000 25 H11 3.4121 -0.9852 -0.3786 H 1 noname 0.0000 26 H12 -1.4005 1.0264 -0.3530 H 1 noname 0.0000 27 H13 -1.2868 0.3059 1.2551 H 1 noname 0.0000 28 H14 2.0712 3.0753 0.0746 H 1 noname 0.0000 29 H15 3.6195 1.9207 1.5328 H 1 noname 0.0000 30 H16 2.2753 1.1539 2.4122 H 1 noname 0.0000 31 H17 2.5216 2.9133 2.5214 H 1 noname 0.0000 32 H18 2.0926 -2.8731 2.1652 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 13 1 3 5 2 1 4 2 13 1 5 3 4 1 6 3 32 1 7 4 7 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 7 1 12 5 12 1 13 6 8 1 14 6 9 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 11 1 19 8 19 1 20 8 20 1 21 9 10 1 22 9 18 1 23 9 21 1 24 10 22 1 25 10 23 1 26 11 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 13 14 1 31 13 28 1 32 14 29 1 33 14 30 1 34 14 31 1 @SUBSTRUCTURE 1 noname 1