@MOLECULE 116094 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4617 -1.2126 3.0052 Cl 1 noname -0.0687 2 C1 1.8309 -0.7956 3.1188 C.2 1 noname 0.0472 3 C2 1.3111 -0.1399 4.2761 C.2 1 noname 0.0742 4 C3 0.9189 -1.0832 2.0654 C.2 1 noname 0.0075 5 C4 -0.0601 0.2146 4.4502 C.2 1 noname 0.0750 6 C5 2.2317 0.3156 5.3327 C.2 1 noname 0.0414 7 C6 -0.4711 -0.7323 2.1772 C.2 1 noname 0.0074 8 F1 -0.4782 0.7833 5.5431 F 1 noname -0.1557 9 C7 -0.9500 -0.0779 3.3832 C.2 1 noname 0.0318 10 O1 2.4301 -0.3704 6.3586 O.2 1 noname -0.2894 11 N1 2.9185 1.6251 5.1339 N.3 1 noname -0.0618 12 C8 -1.4085 -1.0264 1.1114 C.2 1 noname 0.0477 13 C9 3.5169 2.0557 6.4299 C.3 1 noname 0.0189 14 C10 2.2357 2.6907 4.2967 C.3 1 noname 0.0189 15 N2 -2.4942 -0.1814 1.0541 N.2 1 noname -0.2217 16 C11 -1.3273 -2.1073 0.1574 C.2 1 noname 0.0411 17 C12 2.5829 2.9838 7.2748 C.3 1 noname 0.0116 18 C13 1.7116 3.9409 5.0591 C.3 1 noname 0.0116 19 C14 -3.5300 -0.3102 0.1771 C.2 1 noname 0.0455 20 C15 -0.3810 -3.0262 0.0205 C.1 1 noname -0.0100 21 C16 -2.4108 -2.2228 -0.7350 C.2 1 noname 0.0371 22 N3 1.4862 3.6528 6.5012 N.3 1 noname -0.2996 23 N4 -3.4561 -1.3502 -0.7016 N.2 1 noname -0.2304 24 C17 0.4637 -3.8742 -0.1355 C.1 1 noname -0.0269 25 C18 -2.4135 -3.3022 -1.7181 C.3 1 noname 0.0467 26 C19 1.0853 4.8804 7.1866 C.3 1 noname 0.0114 27 C20 1.4058 -4.8015 -0.2932 C.2 1 noname -0.0258 28 C21 -3.6413 -4.1884 -1.4991 C.3 1 noname -0.0597 29 C22 0.5839 4.5397 8.5914 C.3 1 noname 0.0478 30 C23 2.6306 -4.7088 0.4394 C.2 1 noname 0.0129 31 C24 1.2220 -5.9080 -1.1886 C.2 1 noname -0.0243 32 C25 0.2104 5.6834 9.2299 C.1 1 noname 0.0616 33 N5 3.5733 -5.6992 0.2397 N.2 1 noname -0.2633 34 C26 2.2095 -6.9192 -1.3788 C.2 1 noname -0.0315 35 N6 -0.1044 6.6473 9.7680 N.1 1 noname -0.1962 36 C27 3.4038 -6.7669 -0.6201 C.2 1 noname 0.0173 37 N7 4.3813 -7.6753 -0.7419 N.3 1 noname -0.1209 38 H1 1.2878 -1.5761 1.1660 H 1 noname 0.0645 39 H2 -1.9987 0.1994 3.4898 H 1 noname 0.0660 40 H3 3.6454 1.1355 6.9998 H 1 noname 0.0449 41 H4 4.3867 2.6518 6.1538 H 1 noname 0.0449 42 H5 3.0129 3.0571 3.6260 H 1 noname 0.0449 43 H6 1.3516 2.1998 3.8899 H 1 noname 0.0449 44 H7 2.0670 2.3373 7.9848 H 1 noname 0.0444 45 H8 3.2064 3.8017 7.6358 H 1 noname 0.0444 46 H9 2.5047 4.6881 5.0323 H 1 noname 0.0444 47 H10 0.7280 4.1752 4.6521 H 1 noname 0.0444 48 H11 -4.3724 0.3814 0.1784 H 1 noname 0.1061 49 H12 -2.5233 -2.8219 -2.6904 H 1 noname 0.0329 50 H13 -1.5305 -3.9045 -1.5044 H 1 noname 0.0329 51 H14 1.9934 5.4732 7.2963 H 1 noname 0.0441 52 H15 0.2405 5.2766 6.6231 H 1 noname 0.0441 53 H16 -3.8136 -4.3128 -0.4300 H 1 noname 0.0234 54 H17 -4.5134 -3.7202 -1.9557 H 1 noname 0.0234 55 H18 -3.4717 -5.1636 -1.9557 H 1 noname 0.0234 56 H19 -0.3341 3.9586 8.5041 H 1 noname 0.0437 57 H20 1.4188 4.1552 9.1773 H 1 noname 0.0437 58 H21 2.8418 -3.8984 1.1371 H 1 noname 0.0853 59 H22 0.2905 -5.9840 -1.7495 H 1 noname 0.0637 60 H23 2.0608 -7.7559 -2.0613 H 1 noname 0.0656 61 H24 4.1542 -8.6584 -0.7878 H 1 noname 0.1257 62 H25 5.3451 -7.3770 -0.7878 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 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 32 35 3 38 33 36 2 39 34 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 34 60 1 64 37 61 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1