@MOLECULE 50365868 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.5222 -4.9073 3.9131 F 1 noname -0.1661 2 C1 2.1451 -3.6732 4.3762 C.3 1 noname 0.4163 3 F2 2.6362 -3.4909 5.6432 F 1 noname -0.1661 4 F3 0.7767 -3.5928 4.4005 F 1 noname -0.1661 5 C2 2.6778 -2.6389 3.4942 C.2 1 noname -0.0159 6 C3 1.9316 -2.2012 2.4062 C.2 1 noname -0.0166 7 C4 3.9313 -2.0917 3.7425 C.2 1 noname -0.0292 8 C5 2.4388 -1.2164 1.5666 C.2 1 noname -0.0459 9 C6 0.6151 -2.7759 2.1454 C.3 1 noname 0.0081 10 C7 4.4385 -1.1069 2.9029 C.2 1 noname -0.0601 11 C8 3.6922 -0.6693 1.8149 C.2 1 noname -0.0527 12 C9 1.6550 -0.7568 0.4238 C.3 1 noname 0.0356 13 N1 2.3731 -0.9967 -0.7657 N.3 1 noname -0.0038 14 C10 2.3460 -2.0827 -1.5321 C.2 1 noname -0.0306 15 C11 3.2418 -0.1804 -1.3849 C.2 1 noname -0.0731 16 N2 1.6110 -3.1871 -1.3245 N.2 1 noname -0.2172 17 N3 3.1688 -2.0026 -2.5999 N.3 1 noname 0.0838 18 C12 3.7432 -0.7974 -2.5371 C.2 1 noname -0.0405 19 C13 3.6094 1.1551 -0.9237 C.3 1 noname -0.0280 20 C14 1.7379 -4.2371 -2.2000 C.2 1 noname -0.0171 21 C15 3.3275 -3.0020 -3.5298 C.2 1 noname 0.0821 22 N4 1.0712 -5.3406 -1.7990 N.3 1 noname -0.1055 23 C16 2.5905 -4.1983 -3.3446 C.2 1 noname 0.0754 24 O1 4.0957 -2.8607 -4.5057 O.2 1 noname -0.2844 25 C17 -0.2655 -5.6362 -2.2700 C.3 1 noname 0.0281 26 C18 1.6523 -6.0518 -0.6872 C.3 1 noname 0.0281 27 C19 -1.2268 -6.1667 -1.1372 C.3 1 noname 0.0599 28 C20 0.6928 -5.9666 0.5420 C.3 1 noname 0.0599 29 O2 -0.7410 -6.0219 0.2472 O.3 1 noname -0.3786 30 H1 4.5164 -2.4349 4.5957 H 1 noname 0.0628 31 H2 0.1192 -2.9924 3.0916 H 1 noname 0.0280 32 H3 0.0155 -2.0666 1.5749 H 1 noname 0.0280 33 H4 0.7276 -3.6979 1.5749 H 1 noname 0.0280 34 H5 5.4214 -0.6779 3.0976 H 1 noname 0.0622 35 H6 4.0900 0.1029 1.1564 H 1 noname 0.0626 36 H7 0.7619 -1.3793 0.3700 H 1 noname 0.0490 37 H8 1.5604 0.3258 0.5082 H 1 noname 0.0490 38 H9 4.4581 -0.4064 -3.2610 H 1 noname 0.0775 39 H10 3.6147 1.1745 0.1661 H 1 noname 0.0290 40 H11 4.6020 1.4078 -1.2964 H 1 noname 0.0290 41 H12 2.8858 1.8802 -1.2964 H 1 noname 0.0290 42 H13 2.6740 -5.0350 -4.0381 H 1 noname 0.0709 43 H14 -0.6518 -4.6732 -2.6039 H 1 noname 0.0459 44 H15 -0.1251 -6.4452 -2.9868 H 1 noname 0.0459 45 H16 1.7047 -7.0931 -1.0053 H 1 noname 0.0459 46 H17 2.5660 -5.5100 -0.4428 H 1 noname 0.0459 47 H18 -2.1208 -5.5439 -1.1685 H 1 noname 0.0580 48 H19 -1.3084 -7.2448 -1.2757 H 1 noname 0.0580 49 H20 0.8738 -6.8591 1.1410 H 1 noname 0.0580 50 H21 0.8343 -4.9785 0.9798 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 10 11 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 17 18 1 23 20 22 1 24 20 23 2 25 21 24 2 26 21 23 1 27 22 25 1 28 22 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1