@MOLECULE 50401256 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7646 -6.3962 0.1019 Cl 1 noname -0.0427 2 C1 3.8351 -4.9766 0.0463 C.2 1 noname 0.0284 3 N1 4.5339 -3.8514 -0.2810 N.2 1 noname -0.2247 4 C2 2.4367 -4.9750 0.3218 C.2 1 noname 0.0389 5 C3 3.9112 -2.6459 -0.3612 C.2 1 noname -0.0075 6 N2 1.9515 -6.2195 0.6271 N.3 1 noname 0.0960 7 C4 1.7764 -3.7074 0.2387 C.2 1 noname -0.0130 8 C5 2.5215 -2.5391 -0.1050 C.2 1 noname 0.0059 9 S1 0.4843 -6.9174 1.0340 S 1 noname -0.1235 10 N3 2.1219 -1.2502 -0.2432 N.3 1 noname 0.0133 11 O1 0.6840 -8.4789 1.2575 O.2 1 noname -0.1906 12 O2 -0.5598 -6.6795 -0.1413 O.2 1 noname -0.1906 13 N4 -0.1131 -6.1973 2.4915 N.3 1 noname 0.0118 14 C6 1.0754 -0.3649 -0.1858 C.2 1 noname 0.0493 15 C7 0.4612 -6.8860 3.6462 C.3 1 noname 0.0057 16 C8 0.2654 -4.7856 2.5283 C.3 1 noname 0.0057 17 N5 1.7042 0.8210 -0.5095 N.2 1 noname -0.2371 18 C9 -0.3593 -0.3971 0.1026 C.2 1 noname 0.0214 19 C10 1.0922 2.0345 -0.5931 C.2 1 noname 0.0377 20 C11 -1.3501 -1.4479 0.4749 C.2 1 noname 0.0829 21 C12 -0.9569 0.9047 0.0013 C.2 1 noname 0.0243 22 C13 -0.2837 2.0880 -0.3307 C.2 1 noname 0.0166 23 N6 -2.6681 -1.0728 0.6718 N.2 1 noname -0.2163 24 N7 -1.1672 -2.8011 0.6667 N.2 1 noname -0.2377 25 O3 -0.9828 3.2440 -0.3875 O.3 1 noname -0.2727 26 C14 -3.7102 -1.8636 1.0105 C.2 1 noname 0.0966 27 C15 -2.2166 -3.6314 1.0135 C.2 1 noname 0.0688 28 C16 -1.4831 3.4304 -1.7033 C.3 1 noname 0.0424 29 N8 -3.4731 -3.1688 1.1834 N.2 1 noname -0.2266 30 N9 -4.9349 -1.3405 1.1640 N.3 1 noname -0.0771 31 C17 -2.1275 -5.0627 1.2369 C.3 1 noname 0.0696 32 H1 4.5164 -1.7790 -0.6265 H 1 noname 0.0857 33 H2 2.8304 -6.7087 0.5361 H 1 noname 0.1517 34 H3 0.7072 -3.6319 0.4369 H 1 noname 0.0658 35 H4 2.9520 -0.7323 -0.4941 H 1 noname 0.1358 36 H5 0.3883 -7.9636 3.4997 H 1 noname 0.0409 37 H6 1.5086 -6.6039 3.7536 H 1 noname 0.0409 38 H7 -0.0852 -6.6039 4.5462 H 1 noname 0.0409 39 H8 0.3527 -4.4597 3.5647 H 1 noname 0.0409 40 H9 1.2224 -4.6527 2.0237 H 1 noname 0.0409 41 H10 -0.4969 -4.1918 2.0237 H 1 noname 0.0409 42 H11 1.6740 2.9178 -0.8566 H 1 noname 0.0868 43 H12 -2.0248 1.0042 0.1952 H 1 noname 0.0659 44 H13 -1.6591 2.4594 -2.1661 H 1 noname 0.0535 45 H14 -2.4191 3.9875 -1.6605 H 1 noname 0.0535 46 H15 -0.7553 3.9875 -2.2932 H 1 noname 0.0535 47 H16 -5.0527 -0.3390 1.2218 H 1 noname 0.1273 48 H17 -5.7398 -1.9478 1.2218 H 1 noname 0.1273 49 H18 -2.1150 -5.2631 2.3082 H 1 noname 0.0312 50 H19 -2.9886 -5.5552 0.7851 H 1 noname 0.0312 51 H20 -1.2120 -5.4447 0.7851 H 1 noname 0.0312 @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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 2 22 19 22 2 23 20 23 2 24 20 24 1 25 21 22 1 26 22 25 1 27 23 26 1 28 24 27 2 29 25 28 1 30 26 29 2 31 26 30 1 32 27 31 1 33 27 29 1 34 5 32 1 35 6 33 1 36 7 34 1 37 10 35 1 38 15 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 19 42 1 45 21 43 1 46 28 44 1 47 28 45 1 48 28 46 1 49 30 47 1 50 30 48 1 51 31 49 1 52 31 50 1 53 31 51 1 @SUBSTRUCTURE 1 noname 1