@MOLECULE DB00821 31 33 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7427 -3.9197 -0.0220 Cl 1 noname -0.0833 2 C1 0.0191 -2.4146 -0.0052 C.2 1 noname -0.0043 3 C2 -0.7767 -1.2308 0.0624 C.2 1 noname -0.0036 4 C3 1.4494 -2.3538 -0.0591 C.2 1 noname -0.0168 5 C4 -0.0629 0.0081 0.0584 C.2 1 noname -0.0170 6 C5 2.1512 -1.1087 -0.0306 C.2 1 noname -0.0326 7 C6 1.3579 0.0769 0.0507 C.2 1 noname -0.0804 8 C7 -0.5031 1.3192 -0.0405 C.2 1 noname -0.0238 9 N1 1.7649 1.3667 0.0870 N.3 1 noname -0.0647 10 C8 0.6573 2.1368 0.0485 C.2 1 noname -0.0816 11 C9 -1.7990 1.8508 -0.3081 C.2 1 noname -0.0350 12 C10 0.5736 3.5546 -0.0631 C.2 1 noname -0.0347 13 C11 -1.8719 3.2632 -0.4630 C.2 1 noname -0.0449 14 C12 -0.7178 4.0921 -0.3510 C.2 1 noname -0.0385 15 C13 -0.8600 5.5333 -0.5360 C.3 1 noname 0.0671 16 C14 -0.6693 5.8642 -1.9451 C.2 1 noname 0.1386 17 C15 0.1899 6.2616 0.3056 C.3 1 noname -0.0490 18 O1 -1.5874 6.4193 -2.5866 O.2 1 noname -0.2533 19 O2 0.4987 5.5708 -2.5553 O.3 1 noname -0.2168 20 H1 -1.8648 -1.2705 0.1140 H 1 noname 0.0645 21 H2 2.0194 -3.2807 -0.1236 H 1 noname 0.0638 22 H3 3.2396 -1.0653 -0.0690 H 1 noname 0.0643 23 H4 2.7191 1.6941 0.1341 H 1 noname 0.1528 24 H5 -2.6810 1.2156 -0.3894 H 1 noname 0.0629 25 H6 1.4483 4.1922 0.0646 H 1 noname 0.0645 26 H7 -2.8378 3.7225 -0.6731 H 1 noname 0.0626 27 H8 -1.8752 5.8137 -0.2551 H 1 noname 0.0456 28 H9 -0.0252 6.1124 1.3637 H 1 noname 0.0242 29 H10 1.1787 5.8644 0.0763 H 1 noname 0.0242 30 H11 0.1641 7.3269 0.0763 H 1 noname 0.0242 31 H12 1.1723 5.4015 -1.8926 H 1 noname 0.2213 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 10 1 13 10 12 1 14 11 13 2 15 12 14 2 16 13 14 1 17 14 15 1 18 15 16 1 19 15 17 1 20 16 18 2 21 16 19 1 22 3 20 1 23 4 21 1 24 6 22 1 25 9 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 17 28 1 31 17 29 1 32 17 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1