@MOLECULE DB04861 54 57 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0060 -1.5698 -5.2445 F 1 noname -0.1675 2 C1 -1.4329 -1.5520 -4.0156 C.2 1 noname 0.0088 3 C2 -0.7205 -2.2796 -3.0205 C.2 1 noname -0.0039 4 C3 -2.6061 -0.8027 -3.6944 C.2 1 noname -0.0081 5 C4 -1.2191 -2.2311 -1.6881 C.2 1 noname -0.0096 6 C5 -3.1106 -0.7508 -2.3652 C.2 1 noname -0.0148 7 C6 -2.3979 -1.4685 -1.3624 C.2 1 noname -0.0086 8 C7 -0.5100 -2.9122 -0.5819 C.3 1 noname 0.0212 9 O1 -2.8247 -1.4103 -0.0563 O.3 1 noname -0.2720 10 C8 -0.4241 -1.9887 0.6651 C.3 1 noname -0.0194 11 C9 -1.7612 -1.2126 0.9305 C.3 1 noname 0.0917 12 C10 -2.2936 -1.5661 2.3305 C.3 1 noname 0.0932 13 O2 -2.7401 -2.9207 2.3632 O.3 1 noname -0.3889 14 C11 -3.4462 -0.6269 2.7235 C.3 1 noname 0.0240 15 N1 -3.9438 -0.9511 4.0594 N.3 1 noname -0.3113 16 C12 -5.1025 -0.0889 4.3216 C.3 1 noname 0.0240 17 C13 -5.7265 -0.4456 5.6813 C.3 1 noname 0.0932 18 O3 -6.0150 -1.8435 5.7613 O.3 1 noname -0.3889 19 C14 -6.9155 0.4555 6.1189 C.3 1 noname 0.0917 20 O4 -6.7403 0.5150 7.5557 O.3 1 noname -0.2720 21 C15 -8.3228 -0.0293 5.6313 C.3 1 noname -0.0194 22 C16 -7.7809 0.8927 8.3692 C.2 1 noname -0.0086 23 C17 -9.4856 0.2046 6.6318 C.3 1 noname 0.0212 24 C18 -9.1517 0.7249 7.9675 C.2 1 noname -0.0096 25 C19 -7.4663 1.3552 9.6753 C.2 1 noname -0.0148 26 C20 -10.2192 1.0247 8.8614 C.2 1 noname -0.0039 27 C21 -8.5390 1.6521 10.5731 C.2 1 noname -0.0081 28 C22 -9.9039 1.4901 10.1724 C.2 1 noname 0.0088 29 F2 -10.8613 1.7688 11.0080 F 1 noname -0.1675 30 H1 0.1729 -2.8523 -3.2694 H 1 noname 0.0657 31 H2 -3.1282 -0.2583 -4.4813 H 1 noname 0.0654 32 H3 -4.0090 -0.1826 -2.1241 H 1 noname 0.0651 33 H4 -1.1339 -3.7647 -0.3135 H 1 noname 0.0318 34 H5 0.5072 -3.0724 -0.9393 H 1 noname 0.0318 35 H6 -0.2800 -2.6507 1.5189 H 1 noname 0.0297 36 H7 0.3258 -1.2340 0.4279 H 1 noname 0.0297 37 H8 -1.5537 -0.1491 0.8120 H 1 noname 0.0636 38 H9 -1.4894 -1.5195 3.0648 H 1 noname 0.0641 39 H10 -2.8337 -3.2048 3.2754 H 1 noname 0.2106 40 H11 -3.0351 0.3797 2.8000 H 1 noname 0.0455 41 H12 -4.2756 -0.8268 2.0451 H 1 noname 0.0455 42 H13 -3.5581 -1.6432 4.6857 H 1 noname 0.1224 43 H14 -4.7081 0.9244 4.3983 H 1 noname 0.0455 44 H15 -5.8346 -0.3319 3.5516 H 1 noname 0.0455 45 H16 -4.9559 -0.3193 6.4417 H 1 noname 0.0641 46 H17 -6.0693 -2.1068 6.6829 H 1 noname 0.2106 47 H18 -6.8824 1.4721 5.7270 H 1 noname 0.0636 48 H19 -8.5618 0.5840 4.7625 H 1 noname 0.0297 49 H20 -8.2433 -1.1116 5.5292 H 1 noname 0.0297 50 H21 -10.1057 0.9875 6.1952 H 1 noname 0.0318 51 H22 -9.9111 -0.7783 6.8343 H 1 noname 0.0318 52 H23 -6.4274 1.4792 9.9811 H 1 noname 0.0651 53 H24 -11.2560 0.9005 8.5488 H 1 noname 0.0657 54 H25 -8.3129 2.0074 11.5785 H 1 noname 0.0654 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 19 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 24 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 8 33 1 37 8 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 21 48 1 52 21 49 1 53 23 50 1 54 23 51 1 55 25 52 1 56 26 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1