@MOLECULE DB06945 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 6.0196 -0.8370 1.6944 S 1 noname -0.0289 2 O1 7.1521 -0.3463 2.7171 O.2 1 noname -0.1926 3 O2 5.0346 -1.8368 2.4734 O.2 1 noname -0.1926 4 C1 5.1048 0.5410 1.0424 C.2 1 noname 0.0062 5 C2 6.7891 -1.7010 0.2489 C.3 1 noname 0.1628 6 C3 3.7406 0.3427 0.6605 C.2 1 noname 0.0261 7 C4 5.8138 1.7601 0.8550 C.2 1 noname 0.0261 8 C5 7.5188 -0.6960 -0.5185 C.2 1 noname 0.0948 9 C6 7.8008 -2.8019 0.7054 C.3 1 noname 0.0016 10 C7 5.5947 -2.1364 -0.6595 C.3 1 noname 0.0016 11 C8 3.0377 1.4359 0.0789 C.2 1 noname 0.0004 12 C9 5.1153 2.8638 0.2845 C.2 1 noname 0.0004 13 O3 8.4482 -0.0540 0.0169 O.2 1 noname -0.2741 14 N1 7.1923 -0.4617 -1.7968 N.3 1 noname 0.0184 15 C10 7.6784 -4.1309 -0.1065 C.3 1 noname 0.0489 16 C11 5.1841 -3.6177 -0.4358 C.3 1 noname 0.0489 17 C12 3.7468 2.6672 -0.0731 C.2 1 noname 0.0375 18 O4 7.8421 0.4332 -2.4801 O.3 1 noname -0.3182 19 O5 6.3101 -4.5502 -0.4243 O.3 1 noname -0.3811 20 O6 3.0719 3.7210 -0.5684 O.3 1 noname -0.2011 21 C13 3.1824 3.7341 -1.9139 C.2 1 noname 0.0064 22 C14 2.5642 4.7365 -2.6522 C.2 1 noname -0.0139 23 C15 3.9143 2.7453 -2.5608 C.2 1 noname -0.0139 24 C16 2.6779 4.7500 -4.0375 C.2 1 noname -0.0162 25 C17 4.0280 2.7587 -3.9460 C.2 1 noname -0.0162 26 C18 3.4098 3.7611 -4.6844 C.2 1 noname -0.0173 27 C19 3.5293 3.7753 -6.1394 C.3 1 noname 0.4161 28 F1 2.5017 3.0533 -6.6894 F 1 noname -0.1661 29 F2 4.7269 3.2171 -6.5051 F 1 noname -0.1661 30 F3 3.4714 5.0688 -6.5902 F 1 noname -0.1661 31 H1 3.2484 -0.6184 0.8091 H 1 noname 0.0639 32 H2 6.8623 1.8459 1.1403 H 1 noname 0.0639 33 H3 8.7926 -2.4071 0.4852 H 1 noname 0.0314 34 H4 7.5290 -3.0517 1.7310 H 1 noname 0.0314 35 H5 4.7398 -1.5370 -0.3464 H 1 noname 0.0314 36 H6 5.9556 -2.0763 -1.6863 H 1 noname 0.0314 37 H7 1.9995 1.3343 -0.2369 H 1 noname 0.0650 38 H8 5.6093 3.8227 0.1276 H 1 noname 0.0650 39 H9 6.4456 -0.9671 -2.2519 H 1 noname 0.1641 40 H10 8.1351 -3.9478 -1.0791 H 1 noname 0.0567 41 H11 8.0602 -4.9262 0.5338 H 1 noname 0.0567 42 H12 4.7623 -3.6829 0.5672 H 1 noname 0.0567 43 H13 4.5881 -3.9163 -1.2981 H 1 noname 0.0567 44 H14 8.2815 1.0385 -1.8784 H 1 noname 0.2380 45 H15 1.9902 5.5120 -2.1449 H 1 noname 0.0650 46 H16 4.3991 1.9592 -1.9818 H 1 noname 0.0650 47 H17 2.1932 5.5361 -4.6165 H 1 noname 0.0629 48 H18 4.6020 1.9833 -4.4533 H 1 noname 0.0629 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 2 13 8 14 1 14 9 15 1 15 10 16 1 16 11 17 2 17 12 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 1 31 27 29 1 32 27 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 18 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1