@MOLECULE 222564 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2901 0.9759 -1.5765 Cl 1 noname -0.0310 2 C1 2.1330 1.2576 -0.3816 C.2 1 noname 0.0722 3 N1 1.9844 0.3855 0.6539 N.2 1 noname -0.2263 4 C2 1.3036 2.4039 -0.4424 C.2 1 noname 0.0397 5 C3 1.0763 0.5451 1.6812 C.2 1 noname 0.0708 6 S1 1.4347 3.5524 -1.7295 S.3 1 noname -0.0899 7 C4 0.3551 2.5643 0.6102 C.2 1 noname 0.0658 8 N2 0.2943 1.6619 1.6139 N.2 1 noname -0.2309 9 C5 0.8884 -0.3831 2.7283 C.2 1 noname -0.0181 10 C6 0.3363 3.0755 -3.0734 C.3 1 noname -0.0134 11 N3 -0.5890 3.5430 0.6614 N.3 1 noname -0.0856 12 C7 -0.1581 -0.1405 3.6995 C.2 1 noname -0.0123 13 C8 1.7065 -1.5551 2.7708 C.2 1 noname -0.0123 14 C9 -0.2868 4.8282 1.2693 C.3 1 noname 0.0282 15 C10 -1.9389 3.1624 0.2921 C.3 1 noname 0.0282 16 C11 -0.3853 -1.0868 4.7074 C.2 1 noname -0.0219 17 C12 1.4836 -2.5196 3.7863 C.2 1 noname -0.0219 18 C13 -1.4610 5.3393 2.1693 C.3 1 noname 0.0599 19 C14 -2.8855 3.3766 1.5166 C.3 1 noname 0.0599 20 C15 0.4539 -2.2801 4.7361 C.2 1 noname -0.0038 21 O1 -2.3583 4.2579 2.5627 O.3 1 noname -0.3786 22 N4 0.3633 -3.2718 5.6690 N.3 1 noname -0.1236 23 C16 0.0711 -2.9451 7.0054 C.2 1 noname 0.1199 24 O2 0.1078 -1.7199 7.2502 O.2 1 noname -0.2544 25 N5 -0.2597 -3.7550 8.1345 N.3 1 noname -0.1297 26 C17 -0.7340 -3.1830 9.3012 C.2 1 noname -0.0371 27 C18 -0.8511 -4.0281 10.4496 C.2 1 noname 0.0145 28 C19 -1.1017 -1.7783 9.3783 C.2 1 noname -0.0384 29 C20 -1.3146 -3.4635 11.6738 C.2 1 noname 0.0173 30 C21 -1.5530 -1.2249 10.5838 C.2 1 noname -0.0429 31 F1 -1.4238 -4.2166 12.7290 F 1 noname -0.1619 32 C22 -1.6666 -2.0553 11.7557 C.2 1 noname 0.0184 33 N6 -2.1401 -1.4769 12.9391 N.3 1 noname -0.1161 34 C23 -3.3450 -1.9453 13.6210 C.3 1 noname 0.0268 35 C24 -1.5059 -0.2899 13.4977 C.3 1 noname 0.0268 36 C25 -4.3363 -0.7750 13.9924 C.3 1 noname 0.0599 37 C26 -2.5023 0.9105 13.4632 C.3 1 noname 0.0599 38 O3 -3.9208 0.5233 13.4710 O.3 1 noname -0.3786 39 H1 0.2869 1.9883 -3.1338 H 1 noname 0.0347 40 H2 -0.6607 3.4747 -2.8868 H 1 noname 0.0347 41 H3 0.7175 3.4747 -4.0133 H 1 noname 0.0347 42 H4 -0.7764 0.7567 3.6717 H 1 noname 0.0630 43 H5 2.4945 -1.7122 2.0343 H 1 noname 0.0630 44 H6 0.5670 4.6367 1.9192 H 1 noname 0.0459 45 H7 -0.1898 5.5184 0.4312 H 1 noname 0.0459 46 H8 -2.2353 3.8602 -0.4911 H 1 noname 0.0459 47 H9 -1.8940 2.0939 0.0815 H 1 noname 0.0459 48 H10 -1.1767 -0.9036 5.4342 H 1 noname 0.0639 49 H11 2.0898 -3.4241 3.8356 H 1 noname 0.0639 50 H12 -1.0267 5.6976 3.1026 H 1 noname 0.0580 51 H13 -2.0734 6.0058 1.5620 H 1 noname 0.0580 52 H14 -3.7682 3.8974 1.1455 H 1 noname 0.0580 53 H15 -2.9898 2.4089 2.0074 H 1 noname 0.0580 54 H16 0.5094 -4.2274 5.3766 H 1 noname 0.1385 55 H17 -0.1555 -4.7592 8.1073 H 1 noname 0.1385 56 H18 -0.5913 -5.0852 10.3928 H 1 noname 0.0670 57 H19 -1.0373 -1.1229 8.5097 H 1 noname 0.0639 58 H20 -1.8113 -0.1662 10.6094 H 1 noname 0.0640 59 H21 -3.8462 -2.5780 12.8885 H 1 noname 0.0458 60 H22 -2.9822 -2.3749 14.5548 H 1 noname 0.0458 61 H23 -1.3078 -0.5301 14.5423 H 1 noname 0.0458 62 H24 -0.6796 -0.0581 12.8256 H 1 noname 0.0458 63 H25 -5.2828 -0.9787 13.4917 H 1 noname 0.0579 64 H26 -4.3073 -0.6549 15.0754 H 1 noname 0.0579 65 H27 -2.3640 1.4627 14.3927 H 1 noname 0.0579 66 H28 -2.3605 1.4114 12.5055 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 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 1 34 29 32 2 35 30 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 38 1 43 10 39 1 44 10 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 22 54 1 59 25 55 1 60 27 56 1 61 28 57 1 62 30 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1