@MOLECULE 50361650 58 62 1 SMALL USER_CHARGES @ATOM 1 F1 4.7967 2.1009 1.8025 F 1 noname -0.1655 2 C1 5.5541 1.2882 1.1254 C.2 1 noname 0.0234 3 C2 5.7501 1.4922 -0.2355 C.2 1 noname -0.0049 4 C3 6.1674 0.2160 1.7629 C.2 1 noname -0.0049 5 C4 6.5593 0.6239 -0.9590 C.2 1 noname -0.0321 6 C5 6.9766 -0.6522 1.0394 C.2 1 noname -0.0321 7 C6 7.1726 -0.4483 -0.3215 C.2 1 noname -0.0443 8 C7 8.0225 -1.3603 -1.0814 C.3 1 noname 0.0983 9 O1 9.3308 -1.3459 -0.5417 O.3 1 noname -0.3717 10 C8 7.6013 -2.8041 -0.7997 C.3 1 noname 0.0454 11 C9 9.1701 -1.9455 0.7453 C.3 1 noname 0.0492 12 N1 6.2218 -3.0832 -1.0940 N.3 1 noname -0.0941 13 C10 7.9764 -2.9064 0.6661 C.3 1 noname -0.0108 14 C11 5.8545 -2.9880 -2.3728 C.2 1 noname 0.0672 15 N2 6.5255 -3.6523 -3.3690 N.2 1 noname -0.2130 16 C12 4.9257 -1.9958 -2.7493 C.2 1 noname 0.0299 17 C13 6.4313 -3.3810 -4.7005 C.2 1 noname 0.0676 18 N3 4.8724 -1.6864 -4.0818 N.2 1 noname -0.2289 19 C14 7.1531 -4.2625 -5.6284 C.2 1 noname 0.1056 20 C15 5.6021 -2.2881 -5.0599 C.2 1 noname 0.0293 21 O2 7.8855 -5.1675 -5.1733 O.2 1 noname -0.2822 22 C16 7.0261 -4.0951 -7.0980 C.2 1 noname 0.0112 23 C17 8.0298 -4.1576 -8.0518 C.2 1 noname -0.0165 24 C18 5.8562 -3.8234 -7.8038 C.2 1 noname -0.0521 25 C19 9.4019 -4.4757 -8.0380 C.2 1 noname 0.0498 26 C20 7.4312 -3.8552 -9.2831 C.2 1 noname 0.0988 27 N4 6.1216 -3.6390 -9.1088 N.3 1 noname 0.0312 28 N5 10.0460 -4.5018 -9.2573 N.2 1 noname -0.2643 29 N6 10.0501 -4.7401 -6.8955 N.3 1 noname -0.1112 30 N7 8.1242 -3.8714 -10.4606 N.2 1 noname -0.2518 31 C21 5.1928 -3.2838 -10.1084 C.3 1 noname -0.0371 32 C22 9.4410 -4.2148 -10.4511 C.2 1 noname 0.0537 33 C23 5.1207 -1.7595 -10.2191 C.3 1 noname -0.0464 34 C24 3.8133 -3.8344 -9.7417 C.3 1 noname -0.0464 35 H1 5.2692 2.3330 -0.7354 H 1 noname 0.0653 36 H2 6.0137 0.0561 2.8301 H 1 noname 0.0653 37 H3 6.7129 0.7839 -2.0262 H 1 noname 0.0627 38 H4 7.4575 -1.4930 1.5393 H 1 noname 0.0627 39 H5 7.9983 -1.0213 -2.1171 H 1 noname 0.0671 40 H6 8.0240 -3.5744 -1.4448 H 1 noname 0.0500 41 H7 10.0721 -2.5330 0.9170 H 1 noname 0.0567 42 H8 8.9115 -1.1330 1.4243 H 1 noname 0.0567 43 H9 5.5220 -3.3419 -0.4133 H 1 noname 0.1301 44 H10 7.1587 -2.4945 1.2575 H 1 noname 0.0307 45 H11 8.3317 -3.9188 0.8579 H 1 noname 0.0307 46 H12 4.2744 -1.4878 -2.0380 H 1 noname 0.0873 47 H13 5.5261 -1.9132 -6.0806 H 1 noname 0.0863 48 H14 4.8519 -3.7624 -7.3847 H 1 noname 0.0800 49 H15 11.0552 -4.8398 -6.8965 H 1 noname 0.1258 50 H16 9.5337 -4.8398 -6.0333 H 1 noname 0.1258 51 H17 5.5743 -3.7350 -11.0244 H 1 noname 0.0503 52 H18 10.0020 -4.2593 -11.3845 H 1 noname 0.1062 53 H19 5.1000 -1.3233 -9.2204 H 1 noname 0.0249 54 H20 5.9943 -1.3926 -10.7579 H 1 noname 0.0249 55 H21 4.2163 -1.4768 -10.7579 H 1 noname 0.0249 56 H22 3.7144 -3.8738 -8.6569 H 1 noname 0.0249 57 H23 3.0414 -3.1842 -10.1535 H 1 noname 0.0249 58 H24 3.7011 -4.8374 -10.1535 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 10 8 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 13 1 15 12 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 22 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 27 1 34 27 31 1 35 28 32 2 36 30 32 1 37 31 33 1 38 31 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 20 47 1 52 24 48 1 53 29 49 1 54 29 50 1 55 31 51 1 56 32 52 1 57 33 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 34 58 1 @SUBSTRUCTURE 1 noname 1