@MOLECULE DB01178 29 30 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3338 2.2159 1.1821 Cl 1 noname -0.0845 2 C1 2.9333 1.3254 0.8798 C.2 1 noname -0.0119 3 C2 2.7817 0.6782 -0.3949 C.2 1 noname -0.0232 4 C3 1.9330 1.2383 1.9017 C.2 1 noname -0.0232 5 C4 1.6060 -0.0880 -0.6452 C.2 1 noname -0.0367 6 C5 0.7614 0.4726 1.6435 C.2 1 noname -0.0367 7 C6 0.6051 -0.1968 0.3862 C.2 1 noname -0.0355 8 C7 -0.5983 -1.0531 0.3290 C.3 1 noname 0.1514 9 S1 -0.3558 -2.8826 0.1624 S 1 noname 0.0570 10 N1 -1.7664 -0.7715 -0.5373 N.3 1 noname -0.0553 11 O1 -0.2603 -3.2729 -1.3957 O.2 1 noname -0.1857 12 O2 0.9532 -3.3987 0.9281 O.2 1 noname -0.1857 13 C8 -1.9021 -3.6742 0.8337 C.3 1 noname 0.0674 14 C9 -3.0036 -1.3806 0.0745 C.2 1 noname 0.0484 15 C10 -1.7280 -0.0467 -1.7461 C.3 1 noname -0.0038 16 C11 -3.0808 -2.9665 0.1150 C.3 1 noname 0.0378 17 O3 -3.9258 -0.6696 0.5289 O.2 1 noname -0.2935 18 H1 3.5498 0.7673 -1.1632 H 1 noname 0.0638 19 H2 2.0609 1.7453 2.8581 H 1 noname 0.0638 20 H3 1.4747 -0.5817 -1.6081 H 1 noname 0.0627 21 H4 -0.0137 0.3990 2.4063 H 1 noname 0.0627 22 H5 -0.8448 -0.4389 1.1951 H 1 noname 0.0727 23 H6 -1.9667 -4.7132 0.5104 H 1 noname 0.0468 24 H7 -2.0303 -3.4220 1.8864 H 1 noname 0.0468 25 H8 -1.7014 -0.7414 -2.5856 H 1 noname 0.0399 26 H9 -2.6161 0.5808 -1.8218 H 1 noname 0.0399 27 H10 -0.8370 0.5808 -1.7653 H 1 noname 0.0399 28 H11 -3.0177 -3.2959 -0.9221 H 1 noname 0.0374 29 H12 -3.9608 -3.2082 0.7110 H 1 noname 0.0374 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 1 16 13 16 1 17 14 17 2 18 14 16 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 8 22 1 24 13 23 1 25 13 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1