@MOLECULE 222560 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9739 0.9242 -1.8720 Cl 1 noname -0.0310 2 C1 2.0061 1.1812 -0.5144 C.2 1 noname 0.0722 3 N1 1.7928 0.1729 0.3889 N.2 1 noname -0.2263 4 C2 1.4011 2.4428 -0.2906 C.2 1 noname 0.0397 5 C3 1.0417 0.2969 1.5247 C.2 1 noname 0.0708 6 S1 1.6206 3.7630 -1.3870 S.3 1 noname -0.0899 7 C4 0.6040 2.5692 0.8815 C.2 1 noname 0.0658 8 N2 0.4814 1.5193 1.7327 N.2 1 noname -0.2309 9 C5 0.7946 -0.7494 2.4544 C.2 1 noname -0.0181 10 C6 0.3310 3.7212 -2.6421 C.3 1 noname -0.0134 11 N3 -0.1780 3.6302 1.2148 N.3 1 noname -0.0856 12 C7 -0.0901 -0.4685 3.5536 C.2 1 noname -0.0123 13 C8 1.4090 -2.0391 2.2661 C.2 1 noname -0.0123 14 C9 0.3634 4.7396 1.9768 C.3 1 noname 0.0282 15 C10 -1.5926 3.4813 0.9448 C.3 1 noname 0.0282 16 C11 -0.3598 -1.4958 4.4732 C.2 1 noname -0.0219 17 C12 1.1517 -3.0708 3.1941 C.2 1 noname -0.0219 18 C13 -0.6345 5.2483 3.0697 C.3 1 noname 0.0599 19 C14 -2.3363 3.4983 2.3114 C.3 1 noname 0.0599 20 C15 0.2769 -2.7868 4.2808 C.2 1 noname -0.0038 21 O1 -1.7781 4.3771 3.3393 O.3 1 noname -0.3786 22 N4 0.1479 -3.8564 5.1003 N.3 1 noname -0.1235 23 C16 -0.1054 -3.6218 6.4497 C.2 1 noname 0.1210 24 O2 -0.1023 -2.4348 6.8413 O.2 1 noname -0.2543 25 N5 -0.3632 -4.6167 7.3997 N.3 1 noname -0.1180 26 C17 -0.6079 -4.2285 8.6831 C.2 1 noname 0.0128 27 C18 -0.8223 -5.3084 9.5850 C.2 1 noname 0.0221 28 C19 -0.6704 -2.8890 9.2165 C.2 1 noname -0.0159 29 N6 -1.0691 -4.9796 10.8836 N.2 1 noname -0.2473 30 C20 -0.9274 -2.5572 10.5691 C.2 1 noname -0.0194 31 C21 -1.1264 -3.7034 11.3834 C.2 1 noname -0.0041 32 H1 -0.6455 3.6896 -2.1589 H 1 noname 0.0347 33 H2 0.4001 4.6139 -3.2638 H 1 noname 0.0347 34 H3 0.4577 2.8349 -3.2638 H 1 noname 0.0347 35 H4 -0.5502 0.5104 3.6880 H 1 noname 0.0630 36 H5 2.0689 -2.2345 1.4209 H 1 noname 0.0630 37 H6 1.2316 4.3267 2.4906 H 1 noname 0.0459 38 H7 0.4910 5.5409 1.2491 H 1 noname 0.0459 39 H8 -1.8859 4.3685 0.3835 H 1 noname 0.0459 40 H9 -1.7110 2.4924 0.5020 H 1 noname 0.0459 41 H10 -1.0372 -1.2987 5.3041 H 1 noname 0.0639 42 H11 1.6122 -4.0517 3.0758 H 1 noname 0.0639 43 H12 -0.0868 5.2657 4.0119 H 1 noname 0.0580 44 H13 -1.0839 6.1632 2.6835 H 1 noname 0.0580 45 H14 -3.3273 3.9101 2.1206 H 1 noname 0.0580 46 H15 -2.2336 2.4986 2.7334 H 1 noname 0.0580 47 H16 0.2367 -4.7885 4.7216 H 1 noname 0.1385 48 H17 -0.3726 -5.5985 7.1630 H 1 noname 0.1385 49 H18 -0.7982 -6.3573 9.2896 H 1 noname 0.0856 50 H19 -0.5090 -2.0526 8.5364 H 1 noname 0.0640 51 H20 -0.9676 -1.5337 10.9420 H 1 noname 0.0639 52 H21 -1.3341 -3.5981 12.4482 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 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 2 34 30 31 1 35 10 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 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 30 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1