@MOLECULE 312917-14-9 40 43 1 SMALL USER_CHARGES @ATOM 1 C1 -1.0124 2.1742 -1.4586 C.3 1 noname -0.0488 2 C2 0.0249 1.0205 -1.4714 C.3 1 noname -0.0481 3 C3 0.1401 0.3493 -0.0757 C.3 1 noname 0.0311 4 C4 -1.1892 0.0848 0.5047 C.2 1 noname 0.0114 5 C5 -2.3954 0.6808 0.0964 C.2 1 noname 0.0139 6 C6 -2.4192 1.6832 -1.0071 C.3 1 noname 0.0228 7 C7 -3.5376 0.2365 0.8088 C.2 1 noname 0.0475 8 C8 -3.2858 -0.6858 1.8379 C.2 1 noname 0.0728 9 S1 -1.5587 -1.0101 1.8218 S.3 1 noname -0.2185 10 N1 -4.2142 -1.1793 2.7019 N.3 1 noname -0.1131 11 C9 -4.0949 -1.2732 4.0568 C.2 1 noname 0.0922 12 O1 -5.0383 -1.8397 4.6542 O.2 1 noname -0.2761 13 C10 -3.0066 -0.7684 4.8214 C.2 1 noname 0.0023 14 C11 -2.3444 -1.6745 5.6824 C.2 1 noname -0.0080 15 C12 -1.1910 -1.2899 6.3807 C.2 1 noname -0.0404 16 C13 -0.6688 0.0019 6.2161 C.2 1 noname -0.0255 17 C14 -1.3240 0.9424 5.3915 C.2 1 noname -0.0274 18 C15 -0.7845 2.2406 5.2286 C.2 1 noname -0.0459 19 C16 -1.4466 3.1951 4.4388 C.2 1 noname -0.0567 20 C17 -2.6741 2.8746 3.8412 C.2 1 noname -0.0554 21 C18 -3.2184 1.5884 3.9972 C.2 1 noname -0.0366 22 C19 -2.5352 0.5786 4.7258 C.2 1 noname -0.0026 23 C20 -4.7414 0.6792 0.5712 C.1 1 noname 0.0769 24 N2 -5.7996 1.0764 0.3721 N.1 1 noname -0.1806 25 H1 -0.6749 2.8784 -0.6981 H 1 noname 0.0270 26 H2 -1.1188 2.4993 -2.4935 H 1 noname 0.0270 27 H3 -0.3689 0.2609 -2.1467 H 1 noname 0.0270 28 H4 0.9927 1.4799 -1.6728 H 1 noname 0.0270 29 H5 0.5920 -0.6314 -0.2240 H 1 noname 0.0324 30 H6 0.6100 1.0705 0.5930 H 1 noname 0.0324 31 H7 -2.8509 1.1541 -1.8567 H 1 noname 0.0316 32 H8 -2.9306 2.5494 -0.5874 H 1 noname 0.0316 33 H9 -5.0787 -1.5091 2.2970 H 1 noname 0.1383 34 H10 -2.7294 -2.6863 5.8099 H 1 noname 0.0630 35 H11 -0.7004 -1.9952 7.0515 H 1 noname 0.0623 36 H12 0.2513 0.2765 6.7319 H 1 noname 0.0629 37 H13 0.1521 2.5086 5.7175 H 1 noname 0.0629 38 H14 -1.0088 4.1822 4.2899 H 1 noname 0.0622 39 H15 -3.2051 3.6250 3.2555 H 1 noname 0.0622 40 H16 -4.1863 1.3706 3.5458 H 1 noname 0.0629 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 5 7 1 8 7 8 2 9 8 9 1 10 4 9 1 11 8 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 20 21 1 23 21 22 2 24 17 22 1 25 13 22 1 26 7 23 1 27 23 24 3 28 1 25 1 29 1 26 1 30 2 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 6 31 1 35 6 32 1 36 10 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 @SUBSTRUCTURE 1 noname 1