@MOLECULE DB01100 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 14.4236 -3.2253 1.6542 F 1 noname -0.1662 2 C1 13.1893 -2.9213 1.3772 C.2 1 noname 0.0191 3 C2 12.8932 -1.7113 0.7604 C.2 1 noname -0.0083 4 C3 12.1667 -3.8064 1.6981 C.2 1 noname -0.0083 5 C4 11.5745 -1.3865 0.4646 C.2 1 noname -0.0417 6 C5 10.8480 -3.4816 1.4023 C.2 1 noname -0.0417 7 C6 10.5519 -2.2716 0.7855 C.2 1 noname -0.0554 8 C7 9.1667 -1.9304 0.4747 C.3 1 noname 0.0393 9 C8 8.8004 -0.7007 1.1713 C.2 1 noname -0.0554 10 C9 8.2476 -3.0665 0.9280 C.3 1 noname -0.0410 11 C10 8.3953 0.4142 0.4467 C.2 1 noname -0.0417 12 C11 8.8567 -0.6449 2.5590 C.2 1 noname -0.0417 13 C12 6.7961 -2.7090 0.6023 C.3 1 noname -0.0395 14 C13 8.0465 1.5849 1.1099 C.2 1 noname -0.0083 15 C14 8.5080 0.5259 3.2222 C.2 1 noname -0.0083 16 C15 5.8770 -3.8450 1.0556 C.3 1 noname -0.0018 17 C16 8.1028 1.6408 2.4976 C.2 1 noname 0.0191 18 N1 4.4899 -3.5034 0.7444 N.3 1 noname -0.3031 19 F2 7.7764 2.7366 3.1184 F 1 noname -0.1662 20 C17 4.1139 -2.2411 1.4594 C.3 1 noname -0.0003 21 C18 3.6444 -4.7336 0.8216 C.3 1 noname -0.0003 22 C19 2.5871 -2.1001 1.7395 C.3 1 noname -0.0237 23 C20 2.6824 -4.7371 2.0351 C.3 1 noname -0.0237 24 C21 1.8281 -3.4253 2.1008 C.3 1 noname 0.0259 25 N2 0.5219 -3.4812 1.4775 N.3 1 noname -0.1109 26 C22 0.1470 -4.2133 0.3879 C.2 1 noname 0.1259 27 C23 -0.5718 -2.8152 1.9002 C.2 1 noname 0.0050 28 O1 0.9177 -4.9408 -0.2750 O.2 1 noname -0.2525 29 N3 -1.1566 -4.0490 0.1227 N.3 1 noname -0.1181 30 C24 -1.6173 -3.1910 1.0299 C.2 1 noname 0.0054 31 C25 -0.7931 -1.8751 2.9597 C.2 1 noname -0.0260 32 C26 -2.9343 -2.6644 1.1491 C.2 1 noname -0.0276 33 C27 -2.1044 -1.3340 3.0847 C.2 1 noname -0.0536 34 C28 -3.1551 -1.7240 2.1934 C.2 1 noname -0.0529 35 H1 13.6951 -1.0173 0.5088 H 1 noname 0.0653 36 H2 12.3990 -4.7552 2.1818 H 1 noname 0.0653 37 H3 11.3422 -0.4377 -0.0191 H 1 noname 0.0626 38 H4 10.0461 -4.1757 1.6539 H 1 noname 0.0626 39 H5 9.0936 -1.7487 -0.5975 H 1 noname 0.0402 40 H6 8.5008 -3.9367 0.3224 H 1 noname 0.0276 41 H7 8.3230 -3.1178 2.0142 H 1 noname 0.0276 42 H8 8.3511 0.3704 -0.6415 H 1 noname 0.0626 43 H9 9.1744 -1.5191 3.1272 H 1 noname 0.0626 44 H10 6.5429 -1.8388 1.2079 H 1 noname 0.0280 45 H11 6.7208 -2.6576 -0.4839 H 1 noname 0.0280 46 H12 7.7288 2.4592 0.5417 H 1 noname 0.0653 47 H13 8.5522 0.5697 4.3104 H 1 noname 0.0653 48 H14 6.1135 -4.7205 0.4508 H 1 noname 0.0430 49 H15 5.9356 -3.9016 2.1425 H 1 noname 0.0430 50 H16 4.6025 -2.3106 2.4313 H 1 noname 0.0431 51 H17 4.3789 -1.4375 0.7723 H 1 noname 0.0431 52 H18 3.0202 -4.7101 -0.0717 H 1 noname 0.0431 53 H19 4.3445 -5.5547 0.9758 H 1 noname 0.0431 54 H20 2.5158 -1.4722 2.6276 H 1 noname 0.0296 55 H21 2.1532 -1.7635 0.7979 H 1 noname 0.0296 56 H22 1.9821 -5.5546 1.8631 H 1 noname 0.0296 57 H23 3.3154 -4.7394 2.9225 H 1 noname 0.0296 58 H24 1.5225 -3.3832 3.1463 H 1 noname 0.0477 59 H25 -1.6881 -4.4863 -0.6164 H 1 noname 0.1385 60 H26 0.0042 -1.5833 3.6433 H 1 noname 0.0640 61 H27 -3.7347 -2.9666 0.4737 H 1 noname 0.0639 62 H28 -2.3070 -0.6104 3.8744 H 1 noname 0.0623 63 H29 -4.1494 -1.2936 2.3131 H 1 noname 0.0623 @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 7 8 1 9 8 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 1 24 21 23 1 25 22 24 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 27 30 2 33 27 31 1 34 29 30 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 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 10 41 1 46 11 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 14 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 29 59 1 64 31 60 1 65 32 61 1 66 33 62 1 67 34 63 1 @SUBSTRUCTURE 1 noname 1