@MOLECULE 116085 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4590 -1.2111 2.9957 Cl 1 noname -0.0687 2 C1 1.8285 -0.7952 3.1162 C.2 1 noname 0.0472 3 C2 1.3125 -0.1430 4.2772 C.2 1 noname 0.0742 4 C3 0.9129 -1.0802 2.0653 C.2 1 noname 0.0075 5 C4 -0.0582 0.2105 4.4572 C.2 1 noname 0.0750 6 C5 2.2367 0.3100 5.3318 C.2 1 noname 0.0414 7 C6 -0.4768 -0.7303 2.1830 C.2 1 noname 0.0074 8 F1 -0.4727 0.7759 5.5531 F 1 noname -0.1557 9 C7 -0.9517 -0.0794 3.3925 C.2 1 noname 0.0318 10 O1 2.4390 -0.3788 6.3551 O.2 1 noname -0.2894 11 N1 2.9222 1.6203 5.1343 N.3 1 noname -0.0618 12 C8 -1.4179 -1.0218 1.1197 C.2 1 noname 0.0477 13 C9 3.5249 2.0476 6.4293 C.3 1 noname 0.0190 14 C10 2.2360 2.6879 4.3025 C.3 1 noname 0.0190 15 N2 -2.5042 -0.1772 1.0686 N.2 1 noname -0.2217 16 C11 -1.3396 -2.1000 0.1624 C.2 1 noname 0.0411 17 C12 2.5936 2.9729 7.2801 C.3 1 noname 0.0118 18 C13 1.7141 3.9358 5.0702 C.3 1 noname 0.0118 19 C14 -3.5430 -0.3040 0.1949 C.2 1 noname 0.0455 20 C15 -0.3934 -3.0181 0.0195 C.1 1 noname -0.0100 21 C16 -2.4262 -2.2135 -0.7265 C.2 1 noname 0.0371 22 N3 1.4938 3.6435 6.5123 N.3 1 noname -0.2983 23 N4 -3.4718 -1.3415 -0.6870 N.2 1 noname -0.2304 24 C17 0.4511 -3.8653 -0.1418 C.1 1 noname -0.0269 25 C18 -2.4319 -3.2902 -1.7126 C.3 1 noname 0.0467 26 C19 1.0948 4.8690 7.2025 C.3 1 noname 0.0041 27 C20 1.3930 -4.7917 -0.3055 C.2 1 noname -0.0258 28 C21 -3.6586 -4.1775 -1.4917 C.3 1 noname -0.0597 29 C22 0.5986 4.5243 8.6081 C.3 1 noname -0.0498 30 C23 2.2955 5.8120 7.3025 C.3 1 noname -0.0498 31 C24 2.6204 -4.7006 0.4231 C.2 1 noname 0.0129 32 C25 1.2066 -5.8959 -1.2033 C.2 1 noname -0.0243 33 N5 3.5628 -5.6900 0.2173 N.2 1 noname -0.2633 34 C26 2.1938 -6.9060 -1.3998 C.2 1 noname -0.0315 35 C27 3.3907 -6.7553 -0.6449 C.2 1 noname 0.0173 36 N6 4.3682 -7.6630 -0.7727 N.3 1 noname -0.1209 37 H1 1.2788 -1.5705 1.1632 H 1 noname 0.0645 38 H2 -2.0002 0.1971 3.5036 H 1 noname 0.0660 39 H3 3.6559 1.1259 6.9962 H 1 noname 0.0449 40 H4 4.3935 2.6448 6.1518 H 1 noname 0.0449 41 H5 3.0106 3.0566 3.6301 H 1 noname 0.0449 42 H6 1.3506 2.1979 3.8974 H 1 noname 0.0449 43 H7 2.0805 2.3242 7.9901 H 1 noname 0.0444 44 H8 3.2180 3.7900 7.6412 H 1 noname 0.0444 45 H9 2.5067 4.6835 5.0427 H 1 noname 0.0444 46 H10 0.7289 4.1708 4.6673 H 1 noname 0.0444 47 H11 -4.3857 0.3873 0.2011 H 1 noname 0.1061 48 H12 -2.5454 -2.8072 -2.6831 H 1 noname 0.0329 49 H13 -1.5479 -3.8927 -1.5037 H 1 noname 0.0329 50 H14 0.2976 5.3222 6.6133 H 1 noname 0.0461 51 H15 -3.8297 -4.3013 -0.4224 H 1 noname 0.0234 52 H16 -4.5316 -3.7106 -1.9477 H 1 noname 0.0234 53 H17 -3.4884 -5.1528 -1.9477 H 1 noname 0.0234 54 H18 0.5579 3.4412 8.7235 H 1 noname 0.0246 55 H19 1.2815 4.9430 9.3474 H 1 noname 0.0246 56 H20 -0.3970 4.9430 8.7548 H 1 noname 0.0246 57 H21 2.5278 5.9945 8.3517 H 1 noname 0.0246 58 H22 3.1568 5.3568 6.8135 H 1 noname 0.0246 59 H23 2.0574 6.7566 6.8135 H 1 noname 0.0246 60 H24 2.8337 -3.8920 1.1223 H 1 noname 0.0853 61 H25 0.2731 -5.9706 -1.7610 H 1 noname 0.0637 62 H26 2.0431 -7.7409 -2.0841 H 1 noname 0.0656 63 H27 4.1413 -8.6460 -0.8209 H 1 noname 0.1257 64 H28 5.3317 -7.3641 -0.8209 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 34 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1