@MOLECULE 66571548 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.0946 11.2223 -4.1864 Cl 1 noname -0.0729 2 O1 2.6520 -1.1127 -4.9692 O.3 1 noname -0.3940 3 O2 -0.3138 4.9160 -2.3495 O.2 1 noname -0.2928 4 O3 -2.6372 7.6940 -0.3071 O.2 1 noname -0.2740 5 N1 1.4925 1.0301 -2.2673 N.3 1 noname 0.0192 6 N2 0.6847 -0.6615 -0.7005 N.2 1 noname -0.2322 7 N3 -1.0661 0.0702 0.7009 N.2 1 noname -0.2657 8 N4 -0.2162 -2.1101 0.9213 N.3 1 noname -0.0791 9 N5 -0.4345 4.5047 2.4595 N.2 1 noname -0.2347 10 N6 -1.7513 7.7218 1.7484 N.3 1 noname -0.1301 11 N7 -4.4593 11.1939 -0.6237 N.2 1 noname -0.2377 12 C1 2.4157 0.2573 -3.0012 C.3 1 noname -0.0194 13 C2 1.7223 -0.3345 -4.2300 C.3 1 noname 0.0644 14 C3 3.5797 1.1432 -3.4497 C.3 1 noname -0.0412 15 C4 2.9467 -0.8754 -2.1204 C.3 1 noname -0.0412 16 C5 0.7045 0.5776 -1.2803 C.2 1 noname 0.0890 17 C6 1.2552 2.3490 -2.4418 C.2 1 noname -0.0561 18 C7 -0.1282 1.6196 -0.8642 C.2 1 noname -0.0271 19 C8 0.2761 2.7676 -1.5390 C.2 1 noname 0.0048 20 C9 -0.1205 4.1791 -1.3585 C.2 1 noname 0.0806 21 C10 -1.0830 1.3183 0.1394 C.2 1 noname 0.0233 22 C11 -0.2002 -0.9150 0.3155 C.2 1 noname 0.0852 23 C12 -0.2864 4.7104 0.0235 C.2 1 noname 0.0248 24 C13 -0.8424 5.9895 0.1600 C.2 1 noname 0.0233 25 C14 -0.0359 4.0151 1.2442 C.2 1 noname 0.0344 26 C15 -1.2192 6.5194 1.4497 C.2 1 noname 0.0259 27 C16 -1.0361 5.7139 2.5903 C.2 1 noname 0.0364 28 C17 -2.4822 8.3468 0.7476 C.2 1 noname 0.1327 29 C18 -3.1164 9.7252 0.7764 C.3 1 noname 0.0640 30 C19 -3.8226 9.9692 -0.5231 C.2 1 noname 0.0087 31 C20 -3.9050 9.0679 -1.6608 C.2 1 noname -0.0098 32 C21 -4.6259 9.4740 -2.8131 C.2 1 noname -0.0071 33 C22 -5.1633 11.6332 -1.7050 C.2 1 noname 0.0309 34 C23 -5.2378 10.7399 -2.8155 C.2 1 noname 0.0216 35 H1 0.8930 -0.9656 -3.9105 H 1 noname 0.0586 36 H2 1.3439 0.4725 -4.8576 H 1 noname 0.0586 37 H3 4.2933 0.5458 -4.0171 H 1 noname 0.0253 38 H4 3.6604 -1.4728 -2.6878 H 1 noname 0.0253 39 H5 2.1174 -1.5065 -1.8009 H 1 noname 0.0253 40 H6 3.4407 -0.4538 -1.2450 H 1 noname 0.0253 41 H7 3.2013 1.9502 -4.0772 H 1 noname 0.0253 42 H8 4.0737 1.5648 -2.5743 H 1 noname 0.0253 43 H9 1.7193 2.9458 -3.1265 H 1 noname 0.0800 44 H10 -1.7663 2.0151 0.4360 H 1 noname 0.0848 45 H11 2.2078 -1.4918 -5.7563 H 1 noname 0.2101 46 H12 -0.9846 6.5610 -0.6729 H 1 noname 0.0648 47 H13 0.4571 3.1228 1.2104 H 1 noname 0.0847 48 H14 0.4587 -2.6828 0.5245 H 1 noname 0.1273 49 H15 -1.0901 -2.5164 0.8118 H 1 noname 0.1273 50 H16 -1.3524 6.0361 3.5049 H 1 noname 0.0856 51 H17 -1.6293 8.1299 2.6199 H 1 noname 0.1371 52 H18 -3.8338 9.7780 1.5953 H 1 noname 0.0427 53 H19 -2.4147 10.5164 1.0403 H 1 noname 0.0427 54 H20 -3.4504 8.1553 -1.6308 H 1 noname 0.0642 55 H21 -4.6988 8.8597 -3.6241 H 1 noname 0.0639 56 H22 -5.6118 12.5491 -1.7196 H 1 noname 0.0855 @BOND 1 1 34 1 2 2 13 1 3 2 45 1 4 3 20 2 5 4 28 2 6 5 12 1 7 5 16 1 8 5 17 1 9 6 16 2 10 6 22 1 11 7 21 1 12 7 22 2 13 8 22 1 14 8 48 1 15 8 49 1 16 9 25 2 17 9 27 1 18 10 26 1 19 10 28 1 20 10 51 1 21 11 30 2 22 11 33 1 23 12 13 1 24 12 14 1 25 12 15 1 26 13 35 1 27 13 36 1 28 14 37 1 29 14 41 1 30 14 42 1 31 15 38 1 32 15 39 1 33 15 40 1 34 16 18 1 35 17 19 2 36 17 43 1 37 18 19 1 38 18 21 2 39 19 20 1 40 20 23 1 41 21 44 1 42 23 24 2 43 23 25 1 44 24 26 1 45 24 46 1 46 25 47 1 47 26 27 2 48 27 50 1 49 28 29 1 50 29 30 1 51 29 52 1 52 29 53 1 53 30 31 1 54 31 32 2 55 31 54 1 56 32 34 1 57 32 55 1 58 33 34 2 59 33 56 1 @SUBSTRUCTURE 1 noname 1