@MOLECULE DB03555 51 54 1 SMALL USER_CHARGES @ATOM 1 F1 3.3313 -3.0018 -2.9899 F 1 noname -0.1585 2 C1 2.6419 -2.1187 -2.3285 C.2 1 noname 0.0560 3 C2 1.3347 -2.4650 -1.8476 C.2 1 noname 0.0428 4 C3 3.2035 -0.8228 -2.0960 C.2 1 noname 0.0253 5 C4 0.8457 -3.7097 -2.0949 C.2 1 noname -0.0576 6 C5 0.5354 -1.5367 -1.1170 C.2 1 noname 0.0261 7 C6 2.3899 0.0846 -1.3775 C.2 1 noname -0.0443 8 N1 -0.3137 -4.0342 -1.6752 N.2 1 noname -0.2708 9 N2 1.5659 -4.5752 -2.7645 N.3 1 noname -0.1345 10 C7 1.1089 -0.2567 -0.9067 C.2 1 noname 0.0140 11 N3 2.6197 1.3640 -1.0416 N.3 1 noname -0.0299 12 N4 0.5849 0.8104 -0.2990 N.2 1 noname -0.2249 13 C8 1.5017 1.7956 -0.3890 C.2 1 noname -0.0235 14 C9 1.3004 3.0962 0.1108 C.2 1 noname 0.0104 15 C10 2.3656 4.0370 0.0304 C.2 1 noname 0.0481 16 C11 0.0374 3.5096 0.6632 C.2 1 noname -0.0372 17 O1 3.5817 3.6601 -0.4184 O.3 1 noname -0.2699 18 C12 2.1268 5.3830 0.4317 C.2 1 noname 0.0319 19 C13 -0.1887 4.8275 1.1381 C.2 1 noname -0.0557 20 O2 3.0858 6.2850 0.1423 O.3 1 noname -0.2619 21 C14 0.8738 5.7596 1.0247 C.2 1 noname -0.0174 22 C15 2.8704 7.0150 -1.0891 C.3 1 noname 0.0670 23 C16 2.6488 6.1555 -2.4178 C.3 1 noname -0.0173 24 C17 4.0742 8.0102 -1.0827 C.3 1 noname -0.0259 25 C18 3.4292 6.6543 -3.6738 C.3 1 noname -0.0482 26 C19 1.1544 6.0892 -2.7390 C.3 1 noname -0.0600 27 C20 5.2716 7.5133 -1.9413 C.3 1 noname -0.0508 28 C21 4.9011 7.0631 -3.3823 C.3 1 noname -0.0528 29 H1 4.1966 -0.5423 -2.4469 H 1 noname 0.0674 30 H2 -0.4558 -1.7907 -0.7412 H 1 noname 0.0654 31 H3 -0.3179 -4.0354 -0.6652 H 1 noname 0.1888 32 H4 1.1711 -5.4684 -3.0226 H 1 noname 0.1257 33 H5 2.5159 -4.3494 -3.0226 H 1 noname 0.1257 34 H6 3.4582 1.8915 -1.2386 H 1 noname 0.1543 35 H7 -0.7827 2.7943 0.7246 H 1 noname 0.0631 36 H8 4.1575 3.4817 0.3287 H 1 noname 0.2183 37 H9 -1.1454 5.1138 1.5750 H 1 noname 0.0623 38 H10 0.7263 6.7736 1.3962 H 1 noname 0.0651 39 H11 1.8963 7.4985 -1.0152 H 1 noname 0.0611 40 H12 3.0309 5.1530 -2.2250 H 1 noname 0.0326 41 H13 3.7172 8.9207 -1.5640 H 1 noname 0.0293 42 H14 4.4351 8.0426 -0.0547 H 1 noname 0.0293 43 H15 3.4877 5.7994 -4.3474 H 1 noname 0.0270 44 H16 2.9267 7.5670 -3.9939 H 1 noname 0.0270 45 H17 0.5840 6.0639 -1.8105 H 1 noname 0.0234 46 H18 0.8678 6.9673 -3.3177 H 1 noname 0.0234 47 H19 0.9467 5.1891 -3.3177 H 1 noname 0.0234 48 H20 5.9241 8.3779 -2.0629 H 1 noname 0.0267 49 H21 5.6405 6.6183 -1.4403 H 1 noname 0.0267 50 H22 5.4813 6.1555 -3.5488 H 1 noname 0.0267 51 H23 5.0748 7.9425 -4.0026 H 1 noname 0.0267 @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 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 21 1 24 22 20 1 25 22 23 1 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 27 28 1 32 4 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 11 34 1 38 16 35 1 39 17 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1