@MOLECULE 125501 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.0639 -7.4927 0.3854 Cl 1 noname -0.0427 2 C1 -1.9328 -5.7966 0.4438 C.2 1 noname 0.0285 3 N1 -1.0583 -5.2212 -0.4344 N.2 1 noname -0.2247 4 C2 -2.7016 -5.0172 1.3643 C.2 1 noname 0.0389 5 C3 -0.8636 -3.8736 -0.4708 C.2 1 noname -0.0075 6 N2 -3.4947 -5.7303 2.2163 N.3 1 noname 0.0960 7 C4 -2.5263 -3.5974 1.3087 C.2 1 noname -0.0129 8 C5 -1.5869 -3.0245 0.4071 C.2 1 noname 0.0059 9 S1 -4.6240 -5.4181 3.4519 S 1 noname -0.1235 10 N3 -1.2108 -1.7255 0.2592 N.3 1 noname 0.0159 11 O1 -5.1625 -6.8360 3.9789 O.2 1 noname -0.1906 12 O2 -5.8888 -4.6572 2.8383 O.2 1 noname -0.1906 13 N4 -3.9379 -4.6619 4.8727 N.3 1 noname 0.0118 14 C6 -1.3568 -0.4232 0.6373 C.2 1 noname 0.0634 15 C7 -2.7251 -3.8728 4.6585 C.3 1 noname 0.0057 16 C8 -3.6839 -5.6791 5.8916 C.3 1 noname 0.0057 17 N5 -0.3977 0.1836 -0.1581 N.2 1 noname -0.2453 18 C9 -2.1916 0.3500 1.5382 C.2 1 noname 0.0134 19 C10 -0.1545 1.5218 -0.1956 C.2 1 noname 0.0182 20 C11 -3.2359 0.0734 2.5669 C.2 1 noname 0.0827 21 C12 -1.9226 1.7445 1.3981 C.2 1 noname 0.0039 22 C13 -0.9329 2.3813 0.5928 C.2 1 noname -0.0281 23 N6 -3.5925 1.1457 3.3480 N.2 1 noname -0.2172 24 N7 -3.9416 -1.0672 2.9076 N.2 1 noname -0.2385 25 C14 -0.7184 3.8714 0.5503 C.3 1 noname 0.0338 26 C15 -4.5039 1.1766 4.3412 C.2 1 noname 0.0964 27 C16 -4.8579 -1.0521 3.9532 C.2 1 noname 0.0686 28 N8 -1.7218 4.6828 -0.2599 N.3 1 noname -0.2919 29 C17 -0.4408 4.4292 1.9909 C.3 1 noname -0.0453 30 N9 -5.1160 0.0403 4.6773 N.2 1 noname -0.2274 31 N10 -4.8808 2.2849 4.9710 N.3 1 noname -0.0771 32 C18 -5.6923 -2.1621 4.3811 C.3 1 noname 0.0696 33 C19 -2.1269 4.0568 -1.5775 C.3 1 noname 0.0225 34 C20 -1.5269 6.1830 -0.3015 C.3 1 noname 0.0225 35 C21 -1.8934 4.8766 -2.8872 C.3 1 noname 0.0595 36 C22 -0.6501 6.6230 -1.5064 C.3 1 noname 0.0595 37 O3 -1.0868 6.0904 -2.7901 O.3 1 noname -0.3786 38 H1 -0.1427 -3.4823 -1.1886 H 1 noname 0.0857 39 H2 -3.1981 -6.6346 1.8780 H 1 noname 0.1517 40 H3 -3.1127 -2.9474 1.9581 H 1 noname 0.0658 41 H4 -0.4992 -1.7301 -0.4576 H 1 noname 0.1358 42 H5 -2.2976 -3.5947 5.6218 H 1 noname 0.0409 43 H6 -2.0015 -4.4638 4.0970 H 1 noname 0.0409 44 H7 -2.9722 -2.9718 4.0970 H 1 noname 0.0409 45 H8 -3.7943 -5.2371 6.8818 H 1 noname 0.0409 46 H9 -4.3974 -6.4950 5.7763 H 1 noname 0.0409 47 H10 -2.6705 -6.0637 5.7763 H 1 noname 0.0409 48 H11 0.6419 1.8950 -0.8395 H 1 noname 0.0843 49 H12 -2.5564 2.4109 1.9832 H 1 noname 0.0635 50 H13 0.1632 3.9846 -0.0807 H 1 noname 0.0515 51 H14 -0.3075 3.5977 2.6830 H 1 noname 0.0250 52 H15 0.4628 5.0386 1.9767 H 1 noname 0.0250 53 H16 -1.2850 5.0386 2.3135 H 1 noname 0.0250 54 H17 -4.1959 2.9876 5.2102 H 1 noname 0.1273 55 H18 -5.8521 2.4243 5.2102 H 1 noname 0.1273 56 H19 -5.7190 -2.1977 5.4702 H 1 noname 0.0312 57 H20 -6.7032 -2.0259 3.9971 H 1 noname 0.0312 58 H21 -5.2804 -3.0954 3.9971 H 1 noname 0.0312 59 H22 -1.4870 3.1787 -1.6643 H 1 noname 0.0454 60 H23 -3.2074 3.9378 -1.4960 H 1 noname 0.0454 61 H24 -2.5183 6.6057 -0.4644 H 1 noname 0.0454 62 H25 -0.9689 6.4340 0.6005 H 1 noname 0.0454 63 H26 -1.3136 4.2363 -3.5520 H 1 noname 0.0579 64 H27 -2.8713 5.2431 -3.1996 H 1 noname 0.0579 65 H28 -0.7643 7.7024 -1.6058 H 1 noname 0.0579 66 H29 0.3392 6.1913 -1.3544 H 1 noname 0.0579 @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 25 22 1 27 23 26 1 28 24 27 2 29 25 28 1 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 1 34 27 30 1 35 28 33 1 36 28 34 1 37 33 35 1 38 34 36 1 39 35 37 1 40 36 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 10 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 19 48 1 52 21 49 1 53 25 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 35 63 1 67 35 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1