@MOLECULE DB07403 49 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.4355 0.5139 1.7048 Cl 1 noname -0.0720 2 C1 -2.1517 0.8357 0.6453 C.2 1 noname 0.0335 3 C2 -1.6792 -0.1052 -0.3317 C.2 1 noname 0.0389 4 C3 -1.5843 2.1367 0.6922 C.2 1 noname 0.0492 5 N1 -2.4245 -1.1987 -0.6527 N.3 1 noname -0.1198 6 C4 -0.4725 0.1195 -1.0520 C.2 1 noname -0.0036 7 C5 -0.4768 2.3902 -0.1660 C.2 1 noname 0.0223 8 C6 -2.6901 -1.7734 -1.8755 C.2 1 noname 0.1512 9 C7 0.1060 1.3914 -0.9883 C.2 1 noname 0.0204 10 S1 0.3538 3.9551 -0.1221 S 1 noname -0.0851 11 O1 -3.3464 -2.8338 -1.8272 O.2 1 noname -0.2613 12 C8 -2.3134 -1.3470 -3.2470 C.3 1 noname 0.2312 13 O2 0.8696 4.3807 -1.5905 O.2 1 noname -0.2009 14 O3 -0.6017 5.0973 0.4804 O.2 1 noname -0.2009 15 C9 1.7740 3.6923 0.9066 C.2 1 noname 0.0288 16 O4 -2.0169 0.0206 -3.4770 O.3 1 noname -0.3732 17 C10 -1.1554 -2.2115 -3.7498 C.3 1 noname 0.4252 18 C11 -3.4655 -1.7699 -4.1606 C.3 1 noname -0.0182 19 C12 2.7113 2.7394 0.4271 C.2 1 noname 0.0255 20 C13 1.8732 4.4040 2.1385 C.2 1 noname 0.0255 21 F1 -0.0789 -2.0646 -2.9137 F 1 noname -0.1673 22 F2 -0.8075 -1.8178 -5.0162 F 1 noname -0.1673 23 F3 -1.5422 -3.5266 -3.7702 F 1 noname -0.1673 24 C14 3.8274 2.5190 1.2516 C.2 1 noname 0.0054 25 C15 3.0238 4.1528 2.9283 C.2 1 noname 0.0054 26 C16 4.0257 3.2052 2.4861 C.2 1 noname 0.0183 27 C17 5.2270 2.9411 3.2695 C.2 1 noname 0.0182 28 O5 5.2914 3.6149 4.3346 O.2 1 noname -0.2950 29 N2 6.3001 2.0601 3.0037 N.3 1 noname -0.0720 30 C18 7.4208 1.9017 3.8656 C.3 1 noname -0.0057 31 C19 6.4938 1.1918 1.8972 C.3 1 noname -0.0057 32 H1 -1.9803 2.9051 1.3562 H 1 noname 0.0655 33 H2 -2.8475 -1.6559 0.1424 H 1 noname 0.1372 34 H3 -0.0007 -0.6671 -1.6408 H 1 noname 0.0640 35 H4 1.0013 1.6019 -1.5733 H 1 noname 0.0639 36 H5 -1.9189 0.4726 -2.6358 H 1 noname 0.2118 37 H6 -4.3152 -2.0817 -3.5532 H 1 noname 0.0268 38 H7 -3.7577 -0.9291 -4.7897 H 1 noname 0.0268 39 H8 -3.1445 -2.6001 -4.7897 H 1 noname 0.0268 40 H9 2.5818 2.2093 -0.5164 H 1 noname 0.0639 41 H10 1.1054 5.1072 2.4614 H 1 noname 0.0639 42 H11 4.5665 1.7890 0.9215 H 1 noname 0.0631 43 H12 3.1377 4.6862 3.8720 H 1 noname 0.0631 44 H13 7.0905 1.9484 4.9033 H 1 noname 0.0399 45 H14 7.8907 0.9365 3.6770 H 1 noname 0.0399 46 H15 8.1397 2.6989 3.6770 H 1 noname 0.0399 47 H16 6.4350 0.1565 2.2331 H 1 noname 0.0399 48 H17 5.7209 1.3762 1.1510 H 1 noname 0.0399 49 H18 7.4742 1.3762 1.4580 H 1 noname 0.0399 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 2 15 10 15 1 16 12 16 1 17 12 17 1 18 12 18 1 19 15 19 2 20 15 20 1 21 17 21 1 22 17 22 1 23 17 23 1 24 19 24 1 25 20 25 2 26 24 26 2 27 25 26 1 28 26 27 1 29 27 28 2 30 27 29 1 31 29 30 1 32 29 31 1 33 4 32 1 34 5 33 1 35 6 34 1 36 9 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 20 41 1 43 24 42 1 44 25 43 1 45 30 44 1 46 30 45 1 47 30 46 1 48 31 47 1 49 31 48 1 50 31 49 1 @SUBSTRUCTURE 1 noname 1