@MOLECULE DB07070 51 52 1 SMALL USER_CHARGES @ATOM 1 F1 0.8214 -0.6475 1.6741 F 1 noname -0.1567 2 C1 0.5554 -0.0217 0.5650 C.2 1 noname 0.0682 3 C2 1.3491 -0.2285 -0.5573 C.2 1 noname 0.0394 4 C3 -0.5223 0.8539 0.5022 C.2 1 noname 0.0377 5 C4 2.4268 -1.1041 -0.4946 C.2 1 noname 0.0278 6 C5 1.0649 0.4402 -1.7423 C.2 1 noname 0.0042 7 C6 -0.8065 1.5226 -0.6828 C.2 1 noname 0.0178 8 O1 2.7878 -1.7253 -1.5174 O.2 1 noname -0.2926 9 N1 3.0789 -1.2822 0.6625 N.3 1 noname -0.0720 10 C7 -0.0128 1.3157 -1.8050 C.2 1 noname -0.0166 11 C8 -1.9385 2.4422 -0.7486 C.3 1 noname 0.4162 12 C9 4.1721 -2.1704 0.7261 C.3 1 noname 0.0307 13 F2 -1.5237 3.7029 -0.4047 F 1 noname -0.1661 14 F3 -2.9143 2.0290 0.1212 F 1 noname -0.1661 15 F4 -2.4405 2.4584 -2.0243 F 1 noname -0.1661 16 C10 4.7067 -2.1876 2.0846 C.2 1 noname -0.0171 17 C11 5.7953 -2.9950 2.3929 C.2 1 noname 0.0084 18 C12 4.1271 -1.3966 3.0697 C.2 1 noname -0.0383 19 O2 6.3583 -3.7633 1.4362 O.3 1 noname -0.2753 20 C13 6.3043 -3.0114 3.6863 C.2 1 noname -0.0270 21 C14 4.6360 -1.4130 4.3630 C.2 1 noname -0.0631 22 C15 5.7242 -5.0337 1.4152 C.3 1 noname 0.0423 23 C16 5.7246 -2.2204 4.6713 C.2 1 noname -0.0465 24 C17 4.0271 -0.5821 5.3977 C.3 1 noname -0.0157 25 C18 2.9185 -1.3704 6.0980 C.3 1 noname 0.0486 26 C19 2.3097 -0.5396 7.1327 C.2 1 noname 0.1366 27 C20 1.8543 -1.7725 5.0749 C.3 1 noname -0.0436 28 O3 2.3349 -0.9094 8.3265 O.2 1 noname -0.2547 29 O4 1.7194 0.6281 6.8001 O.3 1 noname -0.2179 30 C21 0.7457 -2.5608 5.7753 C.3 1 noname -0.0646 31 H1 -1.1447 1.0161 1.3823 H 1 noname 0.0659 32 H2 1.6873 0.2780 -2.6223 H 1 noname 0.0631 33 H3 2.7551 -0.7612 1.4648 H 1 noname 0.1317 34 H4 -0.2356 1.8401 -2.7343 H 1 noname 0.0629 35 H5 3.7695 -3.1625 0.5221 H 1 noname 0.0484 36 H6 4.9421 -1.7509 0.0786 H 1 noname 0.0484 37 H7 3.2734 -0.7634 2.8279 H 1 noname 0.0629 38 H8 7.1580 -3.6446 3.9280 H 1 noname 0.0650 39 H9 5.5552 -5.3723 2.4374 H 1 noname 0.0535 40 H10 4.7691 -4.9545 0.8961 H 1 noname 0.0535 41 H11 6.3616 -5.7494 0.8961 H 1 noname 0.0535 42 H12 6.1237 -2.2333 5.6856 H 1 noname 0.0626 43 H13 4.8112 -0.3942 6.1312 H 1 noname 0.0324 44 H14 3.5584 0.2518 4.8752 H 1 noname 0.0324 45 H15 3.3265 -2.2501 6.5958 H 1 noname 0.0412 46 H16 1.4026 -0.8494 4.7115 H 1 noname 0.0272 47 H17 2.3334 -2.4572 4.3751 H 1 noname 0.0272 48 H18 1.4789 1.1039 7.5985 H 1 noname 0.2213 49 H19 0.8658 -2.4754 6.8552 H 1 noname 0.0231 50 H20 -0.2250 -2.1590 5.4847 H 1 noname 0.0231 51 H21 0.8065 -3.6096 5.4847 H 1 noname 0.0231 @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 11 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 21 23 1 26 25 24 1 27 25 26 1 28 25 27 1 29 26 28 2 30 26 29 1 31 27 30 1 32 4 31 1 33 6 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 12 36 1 38 18 37 1 39 20 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 27 46 1 48 27 47 1 49 29 48 1 50 30 49 1 51 30 50 1 52 30 51 1 @SUBSTRUCTURE 1 noname 1