@MOLECULE 116060 64 67 1 SMALL USER_CHARGES @ATOM 1 F1 2.7804 -1.7409 3.2433 F 1 noname -0.1548 2 C1 1.6572 -1.0844 3.2361 C.2 1 noname 0.0795 3 C2 1.3550 -0.1222 4.2393 C.2 1 noname 0.0913 4 C3 0.6849 -1.2979 2.2296 C.2 1 noname 0.0265 5 C4 0.1298 0.6109 4.2997 C.2 1 noname 0.0795 6 C5 2.3745 0.0689 5.2765 C.2 1 noname 0.0478 7 C6 -0.5528 -0.5687 2.2221 C.2 1 noname 0.0121 8 F2 -0.1058 1.4480 5.2674 F 1 noname -0.1548 9 C7 -0.8194 0.3957 3.2711 C.2 1 noname 0.0265 10 O1 2.7725 -0.9025 5.9552 O.2 1 noname -0.2878 11 N1 2.9343 1.4360 5.5157 N.3 1 noname -0.0611 12 C8 -1.5389 -0.8140 1.1810 C.2 1 noname 0.0478 13 C9 3.7178 1.3844 6.7576 C.3 1 noname 0.0218 14 C10 2.0025 2.5394 5.8616 C.3 1 noname 0.0077 15 N2 -2.6578 -0.0139 1.2411 N.2 1 noname -0.2213 16 C11 -1.4577 -1.8010 0.1292 C.2 1 noname 0.0415 17 C12 2.7541 1.6179 7.9391 C.3 1 noname 0.0235 18 C13 1.6279 2.4657 7.3489 C.3 1 noname -0.0229 19 C14 -3.7086 -0.0857 0.3781 C.2 1 noname 0.0456 20 C15 -0.5088 -2.6873 -0.1501 C.1 1 noname -0.0099 21 C16 -2.5524 -1.8566 -0.7501 C.2 1 noname 0.0371 22 N3 2.2059 0.3309 8.3781 N.3 1 noname -0.3050 23 N4 -3.6179 -1.0241 -0.6074 N.2 1 noname -0.2300 24 C17 0.3217 -3.5117 -0.4481 C.1 1 noname -0.0268 25 C18 -2.5455 -2.8284 -1.8397 C.3 1 noname 0.0467 26 C19 1.2916 0.5473 9.4982 C.3 1 noname -0.0133 27 C20 3.2974 -0.5445 8.8020 C.3 1 noname -0.0133 28 C21 1.2471 -4.4148 -0.7646 C.2 1 noname -0.0250 29 C22 -3.7438 -3.7682 -1.6925 C.3 1 noname -0.0597 30 C23 2.5086 -4.4077 -0.0904 C.2 1 noname 0.0133 31 C24 1.0121 -5.4075 -1.7729 C.2 1 noname -0.0239 32 N5 3.4352 -5.3677 -0.4547 N.2 1 noname -0.2618 33 C25 1.9832 -6.3888 -2.1326 C.2 1 noname -0.0301 34 C26 3.2162 -6.3253 -1.4234 C.2 1 noname 0.0185 35 N6 4.1817 -7.2119 -1.7018 N.3 1 noname -0.1129 36 C27 5.3344 -6.5290 -2.1413 C.3 1 noname -0.0101 37 H1 0.8917 -2.0324 1.4513 H 1 noname 0.0660 38 H2 -1.7472 0.9676 3.2866 H 1 noname 0.0660 39 H3 4.1017 0.3671 6.8346 H 1 noname 0.0452 40 H4 4.4091 2.2262 6.7179 H 1 noname 0.0452 41 H5 2.5616 3.4635 5.7148 H 1 noname 0.0436 42 H6 1.0927 2.3562 5.2900 H 1 noname 0.0436 43 H7 3.2227 2.0614 8.8177 H 1 noname 0.0480 44 H8 1.7022 3.4684 7.7699 H 1 noname 0.0296 45 H9 0.6980 1.9042 7.4394 H 1 noname 0.0296 46 H10 -4.5736 0.5709 0.4708 H 1 noname 0.1061 47 H11 -2.6882 -2.2538 -2.7548 H 1 noname 0.0329 48 H12 -1.6421 -3.4233 -1.7050 H 1 noname 0.0329 49 H13 0.9682 -0.4153 9.8943 H 1 noname 0.0394 50 H14 1.8019 1.1092 10.2804 H 1 noname 0.0394 51 H15 0.4230 1.1092 9.1548 H 1 noname 0.0394 52 H16 3.3362 -0.5756 9.8909 H 1 noname 0.0394 53 H17 3.1280 -1.5496 8.4157 H 1 noname 0.0394 54 H18 4.2417 -0.1611 8.4157 H 1 noname 0.0394 55 H19 -3.9506 -3.9303 -0.6346 H 1 noname 0.0234 56 H20 -4.6165 -3.3215 -2.1689 H 1 noname 0.0234 57 H21 -3.5181 -4.7222 -2.1689 H 1 noname 0.0234 58 H22 2.7589 -3.6848 0.6860 H 1 noname 0.0853 59 H23 0.0521 -5.4167 -2.2890 H 1 noname 0.0637 60 H24 1.7950 -7.1393 -2.9004 H 1 noname 0.0656 61 H25 4.0626 -8.2096 -1.5995 H 1 noname 0.1292 62 H26 5.9069 -6.1898 -1.2780 H 1 noname 0.0396 63 H27 5.9472 -7.2004 -2.7427 H 1 noname 0.0396 64 H28 5.0400 -5.6690 -2.7427 H 1 noname 0.0396 @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 17 13 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 17 18 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 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 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 18 44 1 48 18 45 1 49 19 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 33 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1