@MOLECULE 222673 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0668 0.8988 -1.8114 Cl 1 noname -0.0242 2 C1 2.0420 1.1667 -0.4983 C.2 1 noname 0.0823 3 N1 1.8383 0.1857 0.4366 N.2 1 noname -0.2224 4 C2 1.3788 2.4094 -0.3453 C.2 1 noname 0.0640 5 C3 1.0432 0.3215 1.5407 C.2 1 noname 0.0600 6 O1 1.5381 3.4124 -1.2349 O.3 1 noname -0.2512 7 C4 0.5364 2.5471 0.7933 C.2 1 noname 0.0764 8 N2 0.4266 1.5263 1.6810 N.2 1 noname -0.2269 9 C5 0.8063 -0.6979 2.5024 C.2 1 noname -0.0182 10 C6 0.5585 3.2988 -2.2566 C.3 1 noname 0.0508 11 N3 -0.2994 3.5863 1.0577 N.3 1 noname -0.0793 12 C7 -0.1273 -0.4125 3.5592 C.2 1 noname -0.0131 13 C8 1.4787 -1.9670 2.3863 C.2 1 noname -0.0131 14 C9 0.7390 4.4355 -3.2648 C.3 1 noname -0.0410 15 C10 0.1694 4.7458 1.7928 C.3 1 noname 0.0282 16 C11 -1.6964 3.3679 0.7464 C.3 1 noname 0.0282 17 C12 -0.3873 -1.4142 4.5093 C.2 1 noname -0.0220 18 C13 1.2311 -2.9722 3.3454 C.2 1 noname -0.0220 19 C14 -0.8864 5.2537 2.8304 C.3 1 noname 0.0599 20 C15 -2.4878 3.4060 2.0855 C.3 1 noname 0.0599 21 C16 0.3077 -2.6838 4.3899 C.2 1 noname -0.0045 22 O2 -2.0024 4.3461 3.0959 O.3 1 noname -0.3786 23 N4 0.1935 -3.7257 5.2465 N.3 1 noname -0.1235 24 C17 -0.1166 -3.4504 6.5762 C.2 1 noname 0.1210 25 O3 -0.1754 -2.2501 6.9202 O.2 1 noname -0.2543 26 N5 -0.3670 -4.4181 7.5557 N.3 1 noname -0.1180 27 C18 -0.6723 -3.9916 8.8138 C.2 1 noname 0.0128 28 C19 -0.8743 -5.0442 9.7501 C.2 1 noname 0.0221 29 C20 -0.8080 -2.6365 9.2911 C.2 1 noname -0.0159 30 N6 -1.1799 -4.6766 11.0256 N.2 1 noname -0.2473 31 C21 -1.1258 -2.2642 10.6201 C.2 1 noname -0.0194 32 C22 -1.3066 -3.3857 11.4721 C.2 1 noname -0.0041 33 H1 0.7757 2.3592 -2.7646 H 1 noname 0.0569 34 H2 -0.4001 3.4394 -1.7573 H 1 noname 0.0569 35 H3 -0.6314 0.5506 3.6390 H 1 noname 0.0630 36 H4 2.1754 -2.1667 1.5722 H 1 noname 0.0630 37 H5 0.8881 5.3742 -2.7312 H 1 noname 0.0254 38 H6 1.6077 4.2314 -3.8907 H 1 noname 0.0254 39 H7 -0.1502 4.5106 -3.8907 H 1 noname 0.0254 40 H8 1.0349 4.3897 2.3515 H 1 noname 0.0459 41 H9 0.2898 5.5233 1.0385 H 1 noname 0.0459 42 H10 -2.0055 4.2198 0.1408 H 1 noname 0.0459 43 H11 -1.7588 2.3586 0.3395 H 1 noname 0.0459 44 H12 -1.1010 -1.2140 5.3085 H 1 noname 0.0639 45 H13 1.7350 -3.9367 3.2817 H 1 noname 0.0639 46 H14 -0.3734 5.3301 3.7891 H 1 noname 0.0580 47 H15 -1.3586 6.1334 2.3934 H 1 noname 0.0580 48 H16 -3.4874 3.7682 1.8453 H 1 noname 0.0580 49 H17 -2.3594 2.4283 2.5501 H 1 noname 0.0580 50 H18 0.3334 -4.6670 4.9083 H 1 noname 0.1385 51 H19 -0.3281 -5.4078 7.3580 H 1 noname 0.1385 52 H20 -0.7972 -6.1018 9.4976 H 1 noname 0.0856 53 H21 -0.6568 -1.8207 8.5841 H 1 noname 0.0640 54 H22 -1.2207 -1.2298 10.9504 H 1 noname 0.0639 55 H23 -1.5558 -3.2485 12.5243 H 1 noname 0.0839 @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 10 14 1 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 2 19 15 19 1 20 16 20 1 21 17 21 2 22 18 21 1 23 19 22 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 10 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 23 50 1 54 26 51 1 55 28 52 1 56 29 53 1 57 31 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1