@MOLECULE 76972111 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4310 -1.8416 -2.0285 Cl 1 noname -0.0801 2 O1 3.7429 4.3701 0.2505 O.3 1 noname -0.1983 3 O2 6.4697 3.5327 -0.4685 O.2 1 noname -0.2859 4 O3 2.6131 4.1431 2.3091 O.2 1 noname -0.2509 5 N1 7.3206 5.2179 0.9581 N.3 1 noname -0.0597 6 N2 9.9891 4.6386 1.9672 N.3 1 noname -0.3037 7 C1 8.4067 4.8044 0.0094 C.3 1 noname 0.0187 8 C2 7.5928 5.0309 2.4253 C.3 1 noname 0.0187 9 C3 9.8679 4.9838 0.5212 C.3 1 noname 0.0113 10 C4 9.0404 5.4162 2.8157 C.3 1 noname 0.0113 11 C5 6.2404 4.3125 0.4811 C.2 1 noname 0.0560 12 C6 11.3587 4.8869 2.4144 C.3 1 noname -0.0132 13 C7 4.8449 4.3170 1.1343 C.3 1 noname 0.1301 14 C8 1.4292 3.4914 0.2355 C.3 1 noname 0.0673 15 C9 1.7669 2.3686 -0.7465 C.2 1 noname -0.0448 16 C10 2.6269 4.0266 1.0646 C.2 1 noname 0.1462 17 C11 0.3050 3.1626 1.2415 C.3 1 noname -0.0489 18 C12 1.2480 2.4681 -2.0859 C.2 1 noname -0.0482 19 C13 2.6243 1.2572 -0.4030 C.2 1 noname -0.0482 20 C14 2.4344 0.3508 -2.7448 C.2 1 noname -0.0386 21 C15 1.5783 1.4790 -3.0575 C.2 1 noname -0.0416 22 C16 2.9555 0.2745 -1.3957 C.2 1 noname -0.0416 23 C17 2.7120 -0.6951 -3.7718 C.2 1 noname -0.0085 24 C18 3.6339 -1.7890 -3.5144 C.2 1 noname -0.0027 25 C19 2.0604 -0.7022 -5.0729 C.2 1 noname -0.0405 26 C20 3.8939 -2.8245 -4.4700 C.2 1 noname -0.0247 27 C21 2.2935 -1.7179 -6.0558 C.2 1 noname -0.0552 28 C22 3.2111 -2.7596 -5.7225 C.2 1 noname -0.0535 29 H1 8.2516 3.7681 -0.2910 H 1 noname 0.0449 30 H2 8.2689 5.3270 -0.9372 H 1 noname 0.0449 31 H3 6.8890 5.6287 3.0045 H 1 noname 0.0449 32 H4 7.4502 3.9713 2.6373 H 1 noname 0.0449 33 H5 9.1911 6.4823 2.6458 H 1 noname 0.0443 34 H6 9.2010 5.2176 3.8754 H 1 noname 0.0443 35 H7 10.1830 6.0157 0.3663 H 1 noname 0.0443 36 H8 10.5640 4.3919 -0.0732 H 1 noname 0.0443 37 H9 11.4473 4.6346 3.4711 H 1 noname 0.0394 38 H10 11.6028 5.9394 2.2703 H 1 noname 0.0394 39 H11 12.0472 4.2716 1.8351 H 1 noname 0.0394 40 H12 4.7462 3.4491 1.7864 H 1 noname 0.0671 41 H13 4.7935 5.1342 1.8538 H 1 noname 0.0671 42 H14 1.0460 4.3744 -0.2840 H 1 noname 0.0456 43 H15 0.1391 4.0198 1.8939 H 1 noname 0.0242 44 H16 -0.6129 2.9357 0.6992 H 1 noname 0.0242 45 H17 0.5952 2.3000 1.8414 H 1 noname 0.0242 46 H18 0.6423 3.2485 -2.3400 H 1 noname 0.0625 47 H19 2.9938 1.1711 0.5438 H 1 noname 0.0625 48 H20 1.2013 1.5673 -4.0012 H 1 noname 0.0629 49 H21 3.5735 -0.4971 -1.1445 H 1 noname 0.0629 50 H22 1.4083 0.0500 -5.2951 H 1 noname 0.0629 51 H23 4.5445 -3.5822 -4.2626 H 1 noname 0.0638 52 H24 1.8217 -1.6976 -6.9599 H 1 noname 0.0622 53 H25 3.3871 -3.4914 -6.4109 H 1 noname 0.0623 @BOND 1 1 24 1 2 2 13 1 3 2 16 1 4 3 11 2 5 4 16 2 6 5 7 1 7 5 8 1 8 5 11 1 9 6 9 1 10 6 10 1 11 6 12 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 35 1 19 9 36 1 20 10 33 1 21 10 34 1 22 11 13 1 23 12 37 1 24 12 38 1 25 12 39 1 26 13 40 1 27 13 41 1 28 14 15 1 29 14 16 1 30 14 17 1 31 14 42 1 32 15 18 2 33 15 19 1 34 17 43 1 35 17 44 1 36 17 45 1 37 18 21 1 38 18 46 1 39 19 22 2 40 19 47 1 41 20 21 2 42 20 22 1 43 20 23 1 44 21 48 1 45 22 49 1 46 23 24 1 47 23 25 2 48 24 26 2 49 25 27 1 50 25 50 1 51 26 28 1 52 26 51 1 53 27 28 2 54 27 52 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1