@MOLECULE 116016 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1617 -6.3334 -0.5517 F 1 noname -0.1568 2 C1 -2.8755 -5.9128 0.6458 C.2 1 noname 0.0675 3 C2 -2.2051 -4.6685 0.8575 C.2 1 noname 0.0465 4 C3 -3.2175 -6.6735 1.8015 C.2 1 noname 0.0321 5 C4 -1.9554 -3.8513 -0.3550 C.2 1 noname 0.0318 6 C5 -1.8262 -4.2132 2.1612 C.2 1 noname 0.0036 7 C6 -2.9059 -6.2202 3.1424 C.2 1 noname -0.0001 8 O1 -2.3969 -4.2169 -1.4658 O.2 1 noname -0.2914 9 N1 -1.1767 -2.5967 -0.2343 N.3 1 noname -0.0650 10 C7 -2.1865 -4.9898 3.2865 C.2 1 noname -0.0217 11 C8 -3.2853 -6.9344 4.3594 C.2 1 noname 0.0476 12 C9 -1.8791 -1.5291 0.5319 C.3 1 noname 0.0068 13 C10 -0.6238 -2.1599 -1.5539 C.3 1 noname 0.0068 14 N2 -3.0304 -6.3146 5.5762 N.2 1 noname -0.2222 15 C11 -3.8967 -8.2325 4.4178 C.2 1 noname 0.0406 16 C12 -0.7458 -0.6129 1.0475 C.3 1 noname -0.0298 17 C13 0.0864 -0.7661 -1.5417 C.3 1 noname -0.0298 18 C14 -3.2982 -6.8727 6.7894 C.2 1 noname 0.0454 19 C15 -4.2242 -8.9404 3.3870 C.1 1 noname -0.0101 20 C16 -4.1625 -8.8045 5.6807 C.2 1 noname 0.0370 21 C17 0.0841 -0.0532 -0.1471 C.3 1 noname 0.0196 22 N3 -3.8546 -8.1136 6.8142 N.2 1 noname -0.2309 23 C18 -4.4886 -9.4999 2.3658 C.1 1 noname -0.0269 24 C19 -4.7648 -10.1313 5.7720 C.3 1 noname 0.0467 25 C20 1.4977 0.3697 0.2307 C.3 1 noname 0.0546 26 C21 -0.1958 1.4385 -0.2325 C.3 1 noname 0.0546 27 C22 -4.7750 -10.1021 1.2439 C.2 1 noname -0.0258 28 C23 -3.8219 -11.0685 6.5294 C.3 1 noname -0.0597 29 O2 1.1451 1.7555 0.1544 O.3 1 noname -0.3799 30 C24 -5.0942 -9.3507 0.0745 C.2 1 noname 0.0129 31 C25 -4.7817 -11.5269 1.2233 C.2 1 noname -0.0243 32 N4 -5.4014 -10.0872 -1.0465 N.2 1 noname -0.2633 33 C26 -5.1042 -12.2532 0.0505 C.2 1 noname -0.0315 34 C27 -5.4182 -11.4683 -1.0997 C.2 1 noname 0.0173 35 N5 -5.7342 -12.0800 -2.2492 N.3 1 noname -0.1209 36 H1 -3.7295 -7.6247 1.6564 H 1 noname 0.0660 37 H2 -1.2697 -3.2857 2.2955 H 1 noname 0.0631 38 H3 -1.9060 -4.6352 4.2783 H 1 noname 0.0629 39 H4 -2.4813 -0.9638 -0.1794 H 1 noname 0.0436 40 H5 -2.3532 -2.0056 1.3899 H 1 noname 0.0436 41 H6 0.1445 -2.8962 -1.7898 H 1 noname 0.0436 42 H7 -1.4962 -2.0566 -2.1992 H 1 noname 0.0436 43 H8 -1.2305 0.2411 1.5205 H 1 noname 0.0287 44 H9 -0.0747 -1.2479 1.6259 H 1 noname 0.0287 45 H10 1.1332 -0.9663 -1.7701 H 1 noname 0.0287 46 H11 -0.5030 -0.1288 -2.2009 H 1 noname 0.0287 47 H12 -3.0738 -6.3413 7.7143 H 1 noname 0.1061 48 H13 -5.6645 -10.0111 6.3757 H 1 noname 0.0329 49 H14 -4.8404 -10.4973 4.7481 H 1 noname 0.0329 50 H15 1.7239 0.1042 1.2634 H 1 noname 0.0573 51 H16 2.2051 0.1262 -0.5621 H 1 noname 0.0573 52 H17 -0.3630 1.7471 -1.2644 H 1 noname 0.0573 53 H18 -0.8875 1.7525 0.5492 H 1 noname 0.0573 54 H19 -3.9588 -10.9324 7.6022 H 1 noname 0.0234 55 H20 -4.0450 -12.1015 6.2628 H 1 noname 0.0234 56 H21 -2.7902 -10.8391 6.2628 H 1 noname 0.0234 57 H22 -5.1030 -8.2613 0.0391 H 1 noname 0.0853 58 H23 -4.5329 -12.0771 2.1308 H 1 noname 0.0637 59 H24 -5.1103 -13.3431 0.0342 H 1 noname 0.0656 60 H25 -6.6967 -12.3106 -2.4506 H 1 noname 0.1257 61 H26 -5.0099 -12.3106 -2.9143 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 31 58 1 63 33 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1