@MOLECULE 50332040 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0018 -0.1978 0.1121 S.3 1 noname -0.1765 2 C1 1.7610 -0.0680 0.2438 C.2 1 noname 0.0771 3 C2 -0.5612 1.4739 0.1603 C.2 1 noname 0.0460 4 C3 1.8873 1.3393 0.2411 C.2 1 noname 0.0586 5 C4 2.7326 -1.0587 0.3255 C.2 1 noname 0.1159 6 C5 0.6799 2.1127 0.2278 C.2 1 noname 0.0191 7 N1 3.1659 1.8563 0.2028 N.3 1 noname -0.1249 8 O1 3.9393 -0.7447 0.4137 O.2 1 noname -0.2498 9 O2 2.3731 -2.3598 0.3096 O.3 1 noname -0.2039 10 C6 3.4914 3.0673 -0.4539 C.2 1 noname 0.1328 11 C7 3.3657 -3.3718 0.3931 C.3 1 noname 0.0457 12 O3 2.6277 3.6557 -1.1398 O.2 1 noname -0.2742 13 C8 4.9026 3.6609 -0.3266 C.3 1 noname 0.0561 14 C9 4.9482 5.1351 -0.5711 C.2 1 noname 0.0182 15 S2 6.3946 6.0967 -0.8522 S.3 1 noname -0.2228 16 C10 3.9415 6.1137 -0.5444 C.2 1 noname -0.0219 17 C11 5.7001 7.7000 -0.9374 C.2 1 noname 0.0103 18 C12 4.3482 7.4420 -0.7318 C.2 1 noname -0.0267 19 H1 -1.5067 2.0163 0.1502 H 1 noname 0.0740 20 H2 0.7058 3.2016 0.2695 H 1 noname 0.0648 21 H3 3.8890 1.3298 0.6719 H 1 noname 0.1371 22 H4 3.5774 -3.5876 1.4404 H 1 noname 0.0536 23 H5 3.0055 -4.2755 -0.0985 H 1 noname 0.0536 24 H6 4.2762 -3.0291 -0.0985 H 1 noname 0.0536 25 H7 5.2001 3.5300 0.7138 H 1 noname 0.0419 26 H8 5.4980 3.2160 -1.1238 H 1 noname 0.0419 27 H9 2.8946 5.8548 -0.3859 H 1 noname 0.0634 28 H10 6.0592 8.7168 -1.0962 H 1 noname 0.0739 29 H11 3.6268 8.2589 -0.7180 H 1 noname 0.0631 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 7 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 1 15 14 15 1 16 14 16 2 17 15 17 1 18 16 18 1 19 17 18 2 20 3 19 1 21 6 20 1 22 7 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 16 27 1 29 17 28 1 30 18 29 1 @SUBSTRUCTURE 1 noname 1