@MOLECULE DB01147 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6944 8.1666 -0.6188 Cl 1 noname -0.0758 2 C1 2.4799 7.2467 -1.3434 C.2 1 noname 0.0185 3 C2 1.9594 6.1396 -0.6835 C.2 1 noname 0.0046 4 C3 1.9998 7.5959 -2.6002 C.2 1 noname -0.0191 5 C4 2.4395 5.7904 0.5734 C.2 1 noname 0.1056 6 C5 0.9587 5.3817 -1.2804 C.2 1 noname -0.0181 7 C6 0.9992 6.8380 -3.1972 C.2 1 noname -0.0365 8 N1 2.9303 6.6280 1.4980 N.2 1 noname -0.1550 9 C7 2.4997 4.5167 1.1020 C.2 1 noname 0.0932 10 C8 0.4787 5.7309 -2.5373 C.2 1 noname -0.0495 11 O1 3.3126 5.9678 2.5532 O.3 1 noname -0.3206 12 C9 3.0839 4.6508 2.3600 C.2 1 noname 0.1292 13 C10 2.0274 3.3171 0.3916 C.2 1 noname 0.0425 14 C11 3.3910 3.5709 3.2934 C.3 1 noname 0.0694 15 O2 1.5324 3.3326 -0.7561 O.2 1 noname -0.2898 16 N2 2.2074 2.1001 1.1931 N.3 1 noname -0.0635 17 C12 1.3409 1.0322 0.6958 C.3 1 noname 0.1137 18 C13 0.0615 0.7772 1.5124 C.2 1 noname 0.0603 19 C14 1.7463 -0.3714 1.1165 C.3 1 noname 0.0887 20 O3 -0.9311 1.4755 1.8116 O.2 1 noname -0.2864 21 N3 0.4664 -0.6250 1.8073 N.3 1 noname -0.0432 22 S1 3.0508 -0.5897 2.4015 S.3 1 noname -0.1316 23 C15 0.6645 -0.8399 3.2873 C.3 1 noname 0.1181 24 C16 2.0413 -1.4307 3.6895 C.3 1 noname 0.0376 25 C17 -0.4547 -1.7059 3.8792 C.2 1 noname 0.1448 26 C18 2.4375 -0.9061 5.0710 C.3 1 noname -0.0486 27 C19 2.0396 -2.9546 3.5536 C.3 1 noname -0.0486 28 O4 -1.1826 -1.2511 4.7880 O.2 1 noname -0.2489 29 O5 -0.6536 -2.9592 3.4186 O.3 1 noname -0.2134 30 H1 2.4080 8.4641 -3.1177 H 1 noname 0.0638 31 H2 0.5505 4.5135 -0.7630 H 1 noname 0.0630 32 H3 0.6227 7.1118 -4.1828 H 1 noname 0.0623 33 H4 -0.3060 5.1365 -3.0054 H 1 noname 0.0622 34 H5 3.2878 3.9341 4.3159 H 1 noname 0.0301 35 H6 2.7013 2.7428 3.1305 H 1 noname 0.0301 36 H7 4.4134 3.2297 3.1305 H 1 noname 0.0301 37 H8 2.8387 2.0103 1.9764 H 1 noname 0.1322 38 H9 1.3454 1.3836 -0.3360 H 1 noname 0.0592 39 H10 1.9704 -0.9196 0.2015 H 1 noname 0.0611 40 H11 0.6158 0.1741 3.6842 H 1 noname 0.0595 41 H12 2.6287 -1.7470 5.7378 H 1 noname 0.0245 42 H13 3.3385 -0.2989 4.9845 H 1 noname 0.0245 43 H14 1.6275 -0.2989 5.4751 H 1 noname 0.0245 44 H15 2.0391 -3.4078 4.5449 H 1 noname 0.0245 45 H16 1.1493 -3.2699 3.0095 H 1 noname 0.0245 46 H17 2.9293 -3.2719 3.0095 H 1 noname 0.0245 47 H18 -0.7492 -3.5612 4.1602 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 11 12 1 15 12 14 1 16 13 15 2 17 13 16 1 18 17 16 1 19 17 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 19 21 1 25 21 23 1 26 22 24 1 27 23 25 1 28 23 24 1 29 24 26 1 30 24 27 1 31 25 28 2 32 25 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 14 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 23 40 1 44 26 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1