@MOLECULE 50043387 55 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8692 0.3546 -3.8843 Cl 1 noname -0.0415 2 C1 -1.9896 0.7191 -2.6770 C.2 1 noname 0.0349 3 N1 -3.2418 0.1621 -2.7070 N.2 1 noname -0.2607 4 C2 -1.6430 1.6016 -1.6271 C.2 1 noname -0.0341 5 C3 -4.1899 0.4195 -1.7510 C.2 1 noname 0.0724 6 C4 -2.6217 1.9022 -0.6171 C.2 1 noname -0.0020 7 N2 -5.4377 -0.0422 -1.6362 N.3 1 noname -0.0317 8 C5 -3.8995 1.2885 -0.6996 C.2 1 noname -0.0379 9 N3 -2.3224 2.8033 0.3711 N.3 1 noname -0.1203 10 C6 -5.9754 0.5156 -0.5304 C.2 1 noname -0.1122 11 C7 -5.0540 1.3603 0.0877 C.2 1 noname -0.0346 12 C8 -1.7396 2.3350 1.6326 C.3 1 noname 0.0297 13 C9 -2.5867 4.1946 0.0593 C.3 1 noname 0.0438 14 C10 -0.6855 3.2959 2.2459 C.3 1 noname -0.0183 15 C11 -2.7734 2.0730 2.7398 C.3 1 noname -0.0475 16 C12 -1.5761 5.0501 0.7259 C.2 1 noname -0.0525 17 N4 -0.7778 4.6243 1.7240 N.3 1 noname -0.0103 18 C13 -1.2425 6.3779 0.4873 C.2 1 noname 0.0102 19 N5 -0.0304 5.5792 2.1641 N.2 1 noname -0.2933 20 C14 -0.2600 6.6941 1.4296 C.2 1 noname 0.0238 21 C15 -1.8527 7.2508 -0.5526 C.3 1 noname -0.0104 22 C16 -1.2551 6.9679 -1.9732 C.3 1 noname -0.0319 23 C17 -1.9822 8.7369 -0.1100 C.3 1 noname -0.0319 24 C18 -0.9471 8.2468 -2.8339 C.3 1 noname 0.0167 25 C19 -0.7911 9.5926 -0.6226 C.3 1 noname 0.0167 26 N6 -0.4641 9.4597 -2.0860 N.3 1 noname 0.0093 27 S1 1.2436 9.6367 -2.3144 S 1 noname -0.0620 28 O1 1.5665 9.7004 -3.8700 O.2 1 noname -0.1933 29 O2 1.9964 8.3947 -1.6672 O.2 1 noname -0.1933 30 C20 1.8006 11.1546 -1.5233 C.3 1 noname 0.0604 31 H1 -0.6453 2.0396 -1.5972 H 1 noname 0.0671 32 H2 -5.8889 -0.6901 -2.2659 H 1 noname 0.1537 33 H3 -6.9917 0.3157 -0.1908 H 1 noname 0.0789 34 H4 -5.2041 1.9501 0.9919 H 1 noname 0.0644 35 H5 -1.2934 1.4096 1.2685 H 1 noname 0.0485 36 H6 -2.4407 4.3023 -1.0155 H 1 noname 0.0499 37 H7 -3.5529 4.4317 0.5045 H 1 noname 0.0499 38 H8 -0.9148 3.4024 3.3062 H 1 noname 0.0506 39 H9 0.2989 2.9473 1.9335 H 1 noname 0.0506 40 H10 -2.8982 0.9984 2.8734 H 1 noname 0.0247 41 H11 -2.4270 2.5174 3.6728 H 1 noname 0.0247 42 H12 -3.7280 2.5174 2.4580 H 1 noname 0.0247 43 H13 0.2433 7.6509 1.5686 H 1 noname 0.0859 44 H14 -2.8934 6.9321 -0.6123 H 1 noname 0.0354 45 H15 -0.2896 6.4949 -1.7940 H 1 noname 0.0286 46 H16 -2.0334 6.4300 -2.5146 H 1 noname 0.0286 47 H17 -2.8731 9.1270 -0.6021 H 1 noname 0.0286 48 H18 -1.9150 8.7399 0.9780 H 1 noname 0.0286 49 H19 -0.1136 7.9808 -3.4841 H 1 noname 0.0445 50 H20 -1.8982 8.5572 -3.2664 H 1 noname 0.0445 51 H21 -1.0936 10.6325 -0.4998 H 1 noname 0.0445 52 H22 0.0925 9.2174 -0.1062 H 1 noname 0.0445 53 H23 1.7575 11.0370 -0.4406 H 1 noname 0.0440 54 H24 2.8263 11.3664 -1.8252 H 1 noname 0.0440 55 H25 1.1553 11.9796 -1.8252 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 1 12 12 9 1 13 9 13 1 14 10 11 2 15 12 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 16 18 2 20 16 17 1 21 17 19 1 22 18 20 1 23 18 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 26 1 31 26 27 1 32 27 28 2 33 27 29 2 34 27 30 1 35 4 31 1 36 7 32 1 37 10 33 1 38 11 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 30 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1