@MOLECULE 116187 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8328 0.6639 -1.2292 Cl 1 noname -0.0687 2 C1 1.4997 0.8429 -0.2110 C.2 1 noname 0.0473 3 C2 1.3606 1.9835 0.6369 C.2 1 noname 0.0742 4 C3 0.4689 -0.1362 -0.1626 C.2 1 noname 0.0075 5 C4 0.2748 2.1857 1.5404 C.2 1 noname 0.0751 6 C5 2.3155 3.1001 0.5203 C.2 1 noname 0.0420 7 C6 -0.6585 0.0220 0.7155 C.2 1 noname 0.0074 8 F1 0.2210 3.2334 2.3097 F 1 noname -0.1557 9 C7 -0.7444 1.1978 1.5662 C.2 1 noname 0.0318 10 O1 3.2939 3.2004 1.2918 O.2 1 noname -0.2892 11 N1 2.0695 4.1076 -0.5553 N.3 1 noname -0.0598 12 C8 -1.7107 -0.9726 0.7748 C.2 1 noname 0.0477 13 C9 2.9351 5.3041 -0.2954 C.3 1 noname 0.0274 14 C10 0.6330 4.3392 -1.0093 C.3 1 noname 0.0192 15 N2 -2.9394 -0.4846 1.1557 N.2 1 noname -0.2217 16 C11 -1.5853 -2.3859 0.5113 C.2 1 noname 0.0411 17 C12 2.2033 6.4165 0.5293 C.3 1 noname 0.0138 18 C13 3.3985 5.9238 -1.6301 C.3 1 noname -0.0478 19 C14 0.0367 5.7271 -0.6438 C.3 1 noname 0.0113 20 C15 -4.0536 -1.2485 1.3411 C.2 1 noname 0.0455 21 C16 -0.5153 -3.0666 0.1274 C.1 1 noname -0.0100 22 C17 -2.7462 -3.1561 0.7133 C.2 1 noname 0.0371 23 N3 0.7062 6.3341 0.5371 N.3 1 noname -0.3034 24 N4 -3.9156 -2.5864 1.1152 N.2 1 noname -0.2304 25 C18 0.4374 -3.7175 -0.2270 C.1 1 noname -0.0269 26 C19 -2.6950 -4.5976 0.4869 C.3 1 noname 0.0467 27 C20 0.1464 7.6616 0.7857 C.3 1 noname -0.0132 28 C21 1.4997 -4.4197 -0.6191 C.2 1 noname -0.0258 29 C22 -3.0488 -5.3303 1.7826 C.3 1 noname -0.0597 30 C23 2.6953 -3.7449 -1.0199 C.2 1 noname 0.0129 31 C24 1.4786 -5.8545 -0.6484 C.2 1 noname -0.0243 32 N5 3.7678 -4.5218 -1.4149 N.2 1 noname -0.2633 33 C25 2.5980 -6.6363 -1.0599 C.2 1 noname -0.0315 34 C26 3.7544 -5.9025 -1.4456 C.2 1 noname 0.0173 35 N6 4.8498 -6.5626 -1.8456 N.3 1 noname -0.1209 36 H1 0.5437 -1.0147 -0.8035 H 1 noname 0.0645 37 H2 -1.5909 1.3417 2.2376 H 1 noname 0.0660 38 H3 3.7751 4.9074 0.2749 H 1 noname 0.0482 39 H4 0.6701 4.3074 -2.0982 H 1 noname 0.0449 40 H5 0.0401 3.6059 -0.4626 H 1 noname 0.0449 41 H6 2.4922 6.2669 1.5696 H 1 noname 0.0446 42 H7 2.4239 7.3614 0.0328 H 1 noname 0.0446 43 H8 3.6430 5.1287 -2.3344 H 1 noname 0.0247 44 H9 2.5991 6.5403 -2.0413 H 1 noname 0.0247 45 H10 4.2806 6.5403 -1.4576 H 1 noname 0.0247 46 H11 0.2554 6.3967 -1.4756 H 1 noname 0.0443 47 H12 -0.9954 5.5593 -0.3360 H 1 noname 0.0443 48 H13 -5.0031 -0.8134 1.6529 H 1 noname 0.1061 49 H14 -3.4788 -4.8150 -0.2388 H 1 noname 0.0329 50 H15 -1.6558 -4.8274 0.2519 H 1 noname 0.0329 51 H16 0.0752 7.8305 1.8602 H 1 noname 0.0394 52 H17 0.7934 8.4178 0.3412 H 1 noname 0.0394 53 H18 -0.8467 7.7262 0.3412 H 1 noname 0.0394 54 H19 -3.0032 -6.4064 1.6156 H 1 noname 0.0234 55 H20 -2.3390 -5.0532 2.5621 H 1 noname 0.0234 56 H21 -4.0561 -5.0532 2.0933 H 1 noname 0.0234 57 H22 2.7873 -2.6588 -1.0241 H 1 noname 0.0853 58 H23 0.5704 -6.3746 -0.3439 H 1 noname 0.0637 59 H24 2.5714 -7.7259 -1.0785 H 1 noname 0.0656 60 H25 4.8111 -7.5605 -1.9963 H 1 noname 0.1257 61 H26 5.7141 -6.0622 -1.9963 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 13 11 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 16 22 2 23 17 23 1 24 19 23 1 25 20 24 2 26 21 25 3 27 22 26 1 28 22 24 1 29 23 27 1 30 25 28 1 31 26 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1