@MOLECULE 222640 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0853 0.9099 -1.7331 Cl 1 noname -0.0309 2 C1 2.0046 1.2088 -0.4727 C.2 1 noname 0.0737 3 N1 1.8669 0.3042 0.5518 N.2 1 noname -0.2199 4 C2 1.2329 2.3914 -0.4607 C.2 1 noname 0.0452 5 C3 1.0299 0.4586 1.6372 C.2 1 noname 0.0732 6 S1 1.3310 3.5751 -1.7186 S.3 1 noname -0.0891 7 C4 0.3689 2.5397 0.6600 C.2 1 noname 0.0674 8 N2 0.3153 1.6087 1.6533 N.2 1 noname -0.2245 9 C5 0.8327 -0.4603 2.7116 C.2 1 noname 0.0298 10 C6 0.1296 3.1881 -3.0018 C.3 1 noname -0.0134 11 N3 -0.5494 3.5183 0.7873 N.3 1 noname -0.0855 12 C7 -0.1324 -0.2183 3.7708 C.2 1 noname 0.0635 13 C8 1.6240 -1.6545 2.7287 C.2 1 noname -0.0009 14 C9 -0.2440 4.7734 1.4326 C.3 1 noname 0.0282 15 C10 -1.9113 3.1411 0.5226 C.3 1 noname 0.0282 16 F1 -0.8585 0.8610 3.7494 F 1 noname -0.1576 17 C11 -0.2885 -1.1541 4.8310 C.2 1 noname 0.0273 18 C12 1.4766 -2.5985 3.7853 C.2 1 noname -0.0271 19 C13 -1.3853 5.2952 2.4003 C.3 1 noname 0.0599 20 C14 -2.7626 3.2217 1.8330 C.3 1 noname 0.0599 21 C15 0.5264 -2.3309 4.8193 C.2 1 noname 0.0078 22 O1 -2.4466 4.3330 2.7319 O.3 1 noname -0.3786 23 N4 0.3933 -3.2162 5.8164 N.3 1 noname -0.1215 24 C16 0.0281 -2.8008 7.0369 C.2 1 noname 0.1205 25 O2 -0.1886 -1.5875 7.2453 O.2 1 noname -0.2544 26 N5 -0.1050 -3.6861 8.0340 N.3 1 noname -0.1215 27 C17 -0.4703 -3.2707 9.2545 C.2 1 noname 0.0076 28 C18 -0.6083 -4.1890 10.2887 C.2 1 noname -0.0101 29 C19 -0.7112 -1.9215 9.4862 C.2 1 noname -0.0101 30 C20 -0.9872 -3.7582 11.5548 C.2 1 noname 0.0202 31 C21 -1.0901 -1.4906 10.7523 C.2 1 noname 0.0202 32 C22 -1.2281 -2.4090 11.7866 C.2 1 noname 0.0191 33 S2 -1.6997 -1.8727 13.3623 S 1 noname -0.1229 34 O3 -1.9945 -3.1335 14.2851 O.2 1 noname -0.1998 35 O4 -3.0113 -0.9812 13.2482 O.2 1 noname -0.1998 36 N6 -0.4220 -0.9335 14.0589 N.3 1 noname -0.0108 37 H1 0.0381 2.1063 -3.0995 H 1 noname 0.0347 38 H2 -0.8381 3.6117 -2.7333 H 1 noname 0.0347 39 H3 0.4613 3.6117 -3.9498 H 1 noname 0.0347 40 H4 2.3432 -1.8462 1.9324 H 1 noname 0.0631 41 H5 0.6292 4.5491 2.0452 H 1 noname 0.0459 42 H6 -0.1637 5.4811 0.6075 H 1 noname 0.0459 43 H7 -2.2849 3.8953 -0.1700 H 1 noname 0.0459 44 H8 -1.8616 2.0963 0.2158 H 1 noname 0.0459 45 H9 -1.0102 -0.9750 5.6279 H 1 noname 0.0670 46 H10 2.0787 -3.5070 3.8022 H 1 noname 0.0639 47 H11 -0.9136 5.5026 3.3608 H 1 noname 0.0580 48 H12 -1.9110 6.0884 1.8687 H 1 noname 0.0580 49 H13 -3.7912 3.4131 1.5274 H 1 noname 0.0580 50 H14 -2.5240 2.3330 2.4172 H 1 noname 0.0580 51 H15 0.5684 -4.1965 5.6480 H 1 noname 0.1385 52 H16 0.0700 -4.6665 7.8655 H 1 noname 0.1385 53 H17 -0.4194 -5.2471 10.1070 H 1 noname 0.0639 54 H18 -0.6029 -1.2014 8.6752 H 1 noname 0.0639 55 H19 -1.0955 -4.4783 12.3658 H 1 noname 0.0639 56 H20 -1.2790 -0.4326 10.9340 H 1 noname 0.0639 57 H21 0.4686 -1.3644 14.2620 H 1 noname 0.1404 58 H22 -0.5675 0.0451 14.2620 H 1 noname 0.1404 @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 12 17 1 18 13 18 2 19 14 19 1 20 15 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 32 33 1 37 33 34 2 38 33 35 2 39 33 36 1 40 10 37 1 41 10 38 1 42 10 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 23 51 1 55 26 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 36 57 1 61 36 58 1 @SUBSTRUCTURE 1 noname 1