@MOLECULE 122452 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2055 -6.3662 -2.9607 Cl 1 noname -0.0357 2 C1 2.6740 -5.0624 -3.9233 C.2 1 noname 0.0524 3 N1 3.1643 -5.3028 -5.1862 N.2 1 noname -0.2186 4 C2 2.5526 -3.7445 -3.4105 C.2 1 noname 0.0450 5 C3 3.5657 -4.2996 -6.0376 C.2 1 noname 0.0061 6 N2 2.0792 -3.4952 -2.1820 N.3 1 noname 0.0937 7 C4 2.9680 -2.7058 -4.2904 C.2 1 noname -0.0008 8 C5 3.4773 -2.9221 -5.6138 C.2 1 noname 0.0023 9 S1 0.4122 -3.2989 -2.2533 S 1 noname -0.0973 10 C6 3.8708 -1.8161 -6.4583 C.2 1 noname -0.0661 11 O1 0.0722 -1.8815 -2.8886 O.2 1 noname -0.1952 12 O2 -0.2188 -4.4480 -3.1530 O.2 1 noname -0.1952 13 C7 -0.2479 -3.3885 -0.6567 C.2 1 noname 0.0164 14 N3 3.8159 -0.4574 -6.2580 N.3 1 noname -0.1000 15 C8 4.4457 -1.9706 -7.7350 C.2 1 noname 0.0233 16 C9 -0.3121 -4.6112 0.0012 C.2 1 noname 0.0312 17 C10 -0.7141 -2.2377 -0.0318 C.2 1 noname 0.0312 18 C11 4.3610 0.1372 -7.3642 C.2 1 noname -0.0411 19 C12 3.3607 0.2948 -5.1993 C.2 1 noname -0.0837 20 N4 4.7264 -0.7738 -8.2575 N.2 1 noname -0.2315 21 C13 -0.8424 -4.6832 1.2840 C.2 1 noname 0.0165 22 C14 -1.2445 -2.3097 1.2510 C.2 1 noname 0.0165 23 C15 4.5580 1.5267 -7.5469 C.2 1 noname 0.0016 24 C16 3.5297 1.7224 -5.2712 C.2 1 noname -0.0132 25 C17 -1.3086 -3.5324 1.9089 C.2 1 noname 0.0511 26 C18 4.1406 2.3083 -6.4455 C.2 1 noname -0.0091 27 N5 3.0858 2.5409 -4.2219 N.3 1 noname -0.1265 28 F1 -1.8050 -3.5998 3.1096 F 1 noname -0.1621 29 C19 3.5580 2.3805 -2.8403 C.3 1 noname 0.0268 30 C20 2.2298 3.6859 -4.4799 C.3 1 noname 0.0268 31 C21 3.8774 3.7461 -2.1085 C.3 1 noname 0.0599 32 C22 3.0330 4.9852 -4.1523 C.3 1 noname 0.0599 33 O3 3.9008 4.9278 -2.9799 O.3 1 noname -0.3786 34 H1 3.9427 -4.5875 -7.0190 H 1 noname 0.0846 35 H2 2.7619 -3.4650 -1.4383 H 1 noname 0.1507 36 H3 2.8913 -1.6806 -3.9281 H 1 noname 0.0648 37 H4 4.6492 -2.9057 -8.2569 H 1 noname 0.0860 38 H5 0.0535 -5.5136 -0.4888 H 1 noname 0.0640 39 H6 -0.6638 -1.2788 -0.5478 H 1 noname 0.0640 40 H7 2.8940 -0.2104 -4.3536 H 1 noname 0.0813 41 H8 -0.8927 -5.6420 1.8000 H 1 noname 0.0653 42 H9 -1.6101 -1.4073 1.7410 H 1 noname 0.0653 43 H10 4.9905 1.9547 -8.4512 H 1 noname 0.0660 44 H11 4.2933 3.3860 -6.5028 H 1 noname 0.0641 45 H12 2.7171 1.9238 -2.3184 H 1 noname 0.0458 46 H13 4.4987 1.8386 -2.9371 H 1 noname 0.0458 47 H14 2.0291 3.6704 -5.5512 H 1 noname 0.0458 48 H15 1.4065 3.6063 -3.7700 H 1 noname 0.0458 49 H16 3.0542 3.9398 -1.4209 H 1 noname 0.0579 50 H17 4.8975 3.6747 -1.7310 H 1 noname 0.0579 51 H18 3.7224 5.1441 -4.9816 H 1 noname 0.0579 52 H19 2.2997 5.7507 -3.8989 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 20 2 25 19 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 24 27 1 30 24 26 1 31 25 28 1 32 27 29 1 33 27 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 5 34 1 39 6 35 1 40 7 36 1 41 15 37 1 42 16 38 1 43 17 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 26 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 54 31 50 1 55 32 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1