@MOLECULE DB06831 46 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.4009 -2.2309 5.5469 Cl 1 noname -0.0699 2 C1 -3.2220 -2.7807 4.1796 C.2 1 noname 0.0429 3 C2 -3.3664 -1.9499 3.0250 C.2 1 noname 0.0575 4 C3 -3.7924 -4.0885 4.1424 C.2 1 noname -0.0131 5 C4 -2.8046 -0.6554 2.9503 C.2 1 noname 0.1209 6 C5 -4.1114 -2.4258 1.8903 C.2 1 noname 0.0515 7 C6 -4.4897 -4.5637 2.9907 C.2 1 noname -0.0195 8 O1 -2.1179 -0.2382 3.9078 O.2 1 noname -0.2677 9 N1 -2.9904 0.1686 1.8474 N.3 1 noname -0.0888 10 N2 -4.2737 -1.6085 0.8248 N.2 1 noname -0.2011 11 C7 -4.6670 -3.7369 1.8449 C.2 1 noname -0.0051 12 C8 -2.4413 1.4721 1.8675 C.2 1 noname 0.0100 13 C9 -3.7263 -0.3646 0.7852 C.2 1 noname 0.0643 14 C10 -1.5098 1.9046 0.8462 C.2 1 noname 0.0297 15 C11 -2.8138 2.4252 2.8996 C.2 1 noname -0.0200 16 C12 -3.9482 0.1847 -0.5720 C.3 1 noname 0.0535 17 O2 -1.1421 1.0382 -0.1217 O.3 1 noname -0.2696 18 C13 -0.9701 3.2318 0.8406 C.2 1 noname -0.0225 19 C14 -2.2664 3.7462 2.9285 C.2 1 noname -0.0641 20 S1 -4.6715 1.8622 -0.7697 S.3 1 noname -0.0568 21 C15 0.0100 0.3216 0.2973 C.3 1 noname 0.0424 22 C16 -1.3561 4.1224 1.8908 C.2 1 noname -0.0478 23 C17 -6.2450 1.8833 -0.0059 C.2 1 noname 0.0781 24 N3 -6.9707 3.0682 -0.0428 N.2 1 noname -0.2294 25 C18 -6.7337 0.7037 0.6277 C.2 1 noname 0.0609 26 C19 -8.2116 3.1524 0.5429 C.2 1 noname 0.0560 27 N4 -6.4900 -0.5963 0.4126 N.2 1 noname -0.2153 28 C20 -8.0076 0.8157 1.2231 C.2 1 noname 0.1216 29 N5 -8.6907 2.0133 1.1609 N.2 1 noname -0.2148 30 C21 -7.3183 -1.2566 1.3497 C.2 1 noname -0.0466 31 N6 -8.2699 -0.3341 1.8593 N.3 1 noname 0.0029 32 H1 -3.6933 -4.7382 5.0120 H 1 noname 0.0638 33 H2 -4.8940 -5.5759 2.9861 H 1 noname 0.0623 34 H3 -5.2068 -4.0936 0.9676 H 1 noname 0.0645 35 H4 -3.5250 2.1408 3.6751 H 1 noname 0.0640 36 H5 -2.9205 0.1964 -0.9351 H 1 noname 0.0462 37 H6 -4.6532 -0.5531 -0.9551 H 1 noname 0.0462 38 H7 -0.2838 3.5554 0.0580 H 1 noname 0.0650 39 H8 -2.5355 4.4467 3.7191 H 1 noname 0.0623 40 H9 0.0473 0.2983 1.3864 H 1 noname 0.0535 41 H10 -0.0366 -0.6976 -0.0865 H 1 noname 0.0535 42 H11 0.9035 0.8138 -0.0865 H 1 noname 0.0535 43 H12 -0.9393 5.1295 1.9009 H 1 noname 0.0623 44 H13 -8.7877 4.0774 0.5185 H 1 noname 0.1062 45 H14 -7.2366 -2.3060 1.6332 H 1 noname 0.1013 46 H15 -8.9977 -0.4704 2.5463 H 1 noname 0.1552 @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 1 10 6 11 2 11 7 11 1 12 9 12 1 13 9 13 1 14 10 13 2 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 19 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 1 30 25 28 2 31 26 29 2 32 27 30 2 33 28 31 1 34 28 29 1 35 30 31 1 36 4 32 1 37 7 33 1 38 11 34 1 39 15 35 1 40 16 36 1 41 16 37 1 42 18 38 1 43 19 39 1 44 21 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 26 44 1 49 30 45 1 50 31 46 1 @SUBSTRUCTURE 1 noname 1