@MOLECULE 90479102 72 75 1 SMALL USER_CHARGES @ATOM 1 F1 -1.9253 15.8470 2.0864 F 1 noname -0.1661 2 F2 0.1181 15.1623 2.6932 F 1 noname -0.1661 3 F3 -1.4081 15.6528 4.2560 F 1 noname -0.1661 4 O1 -3.0302 1.6714 -2.4666 O.3 1 noname -0.3386 5 O2 -1.7589 1.1227 -4.3796 O.3 1 noname -0.3331 6 O3 -1.1997 4.4487 -3.4664 O.3 1 noname -0.3849 7 O4 1.4099 3.4935 -3.1428 O.3 1 noname -0.3873 8 O5 1.7059 0.9709 -4.6812 O.3 1 noname -0.3869 9 O6 -3.6430 3.0885 0.8012 O.3 1 noname -0.3858 10 O7 -1.9120 -1.5130 -3.0818 O.3 1 noname -0.2098 11 O8 -0.3699 -0.6027 -1.7705 O.2 1 noname -0.2442 12 N1 -2.7305 7.4693 -0.6718 N.3 1 noname -0.3101 13 C1 -0.9704 3.0954 -3.1128 C.3 1 noname 0.1334 14 C2 -2.1937 2.2083 -3.5324 C.3 1 noname 0.1878 15 C3 0.3700 2.7627 -3.7971 C.3 1 noname 0.1139 16 C4 -3.8485 2.5110 -1.6036 C.3 1 noname 0.1159 17 C5 0.6788 1.2517 -3.7286 C.3 1 noname 0.1186 18 C6 -0.5964 0.3611 -3.9706 C.3 1 noname 0.1743 19 C7 -3.0152 3.1514 -0.4693 C.3 1 noname 0.1033 20 C8 -4.7274 3.4710 -2.3381 C.2 1 noname -0.0283 21 C9 -3.2023 5.3440 -1.7059 C.2 1 noname -0.0303 22 C10 -4.3359 4.8554 -2.4480 C.2 1 noname -0.0285 23 C11 -2.6469 4.5328 -0.7592 C.2 1 noname -0.0391 24 C12 -2.4706 6.6641 -1.8860 C.3 1 noname 0.0296 25 C13 -5.8845 2.9937 -2.9886 C.2 1 noname -0.0441 26 C14 -0.9417 -0.5926 -2.8837 C.2 1 noname 0.1515 27 C15 -5.1507 5.6462 -3.3362 C.2 1 noname -0.0452 28 C16 -2.5770 7.5355 -3.1755 C.3 1 noname -0.0455 29 C17 -1.7470 8.5284 -0.3788 C.3 1 noname -0.0039 30 C18 -6.6443 3.8204 -3.8497 C.2 1 noname -0.0575 31 C19 -6.2726 5.1504 -4.0446 C.2 1 noname -0.0570 32 C20 -2.6067 9.4665 0.4563 C.3 1 noname -0.0366 33 C21 -1.9096 10.8400 0.5699 C.3 1 noname 0.0071 34 C22 -2.0556 11.5855 1.8426 C.2 1 noname -0.0483 35 C23 -1.5952 12.9306 1.8143 C.2 1 noname -0.0307 36 C24 -2.5837 11.0445 3.0509 C.2 1 noname -0.0626 37 C25 -1.6783 13.7271 2.9930 C.2 1 noname -0.0118 38 C26 -2.6749 11.8262 4.2479 C.2 1 noname -0.0539 39 C27 -2.2145 13.1714 4.1884 C.2 1 noname -0.0351 40 C28 -1.2158 15.1203 3.0074 C.3 1 noname 0.4161 41 H1 -0.7962 3.0114 -2.0435 H 1 noname 0.0682 42 H2 -2.8533 2.7873 -4.1829 H 1 noname 0.0952 43 H3 0.3335 3.0993 -4.8375 H 1 noname 0.0658 44 H4 -4.5058 1.8119 -1.0974 H 1 noname 0.0687 45 H5 1.1173 1.0522 -2.7468 H 1 noname 0.0662 46 H6 -0.3896 -0.2559 -4.8448 H 1 noname 0.0743 47 H7 -2.1176 2.5465 -0.3220 H 1 noname 0.0677 48 H8 -1.8745 4.8750 -0.2185 H 1 noname 0.0607 49 H9 -1.4085 6.4180 -1.8850 H 1 noname 0.0513 50 H10 -6.1854 2.0209 -2.8492 H 1 noname 0.0626 51 H11 -4.9822 6.6196 -3.5164 H 1 noname 0.0629 52 H12 -1.3261 4.5161 -4.4359 H 1 noname 0.2108 53 H13 -2.8146 6.8494 0.1364 H 1 noname 0.1228 54 H14 2.2691 3.2911 -3.5685 H 1 noname 0.2106 55 H15 1.9210 0.0151 -4.6576 H 1 noname 0.2107 56 H16 -2.3810 6.9155 -4.0502 H 1 noname 0.0250 57 H17 -3.5794 7.9579 -3.2468 H 1 noname 0.0250 58 H18 -1.8452 8.3421 -3.1304 H 1 noname 0.0250 59 H19 -1.4616 9.0257 -1.3058 H 1 noname 0.0428 60 H20 -0.8679 8.1835 0.1655 H 1 noname 0.0428 61 H21 -4.5008 3.5612 0.7655 H 1 noname 0.2110 62 H22 -7.4630 3.4439 -4.3275 H 1 noname 0.0622 63 H23 -6.7958 5.7512 -4.6815 H 1 noname 0.0622 64 H24 -3.5785 9.5906 -0.0213 H 1 noname 0.0283 65 H25 -2.8110 9.0444 1.4403 H 1 noname 0.0283 66 H26 -2.2195 11.4745 -0.2604 H 1 noname 0.0316 67 H27 -0.8352 10.7126 0.4383 H 1 noname 0.0316 68 H28 -2.4437 -1.8353 -2.3242 H 1 noname 0.2214 69 H29 -1.2080 13.3228 0.9560 H 1 noname 0.0631 70 H30 -2.9046 10.0765 3.0637 H 1 noname 0.0625 71 H31 -3.0551 11.4339 5.1092 H 1 noname 0.0622 72 H32 -2.2702 13.7527 5.0247 H 1 noname 0.0628 @BOND 1 1 40 1 2 2 40 1 3 3 40 1 4 14 4 1 5 16 4 1 6 5 14 1 7 5 18 1 8 13 6 1 9 6 52 1 10 15 7 1 11 7 54 1 12 17 8 1 13 8 55 1 14 19 9 1 15 9 61 1 16 10 26 1 17 10 68 1 18 11 26 2 19 24 12 1 20 12 29 1 21 12 53 1 22 13 14 1 23 13 15 1 24 13 41 1 25 14 42 1 26 15 17 1 27 15 43 1 28 16 19 1 29 16 20 1 30 16 44 1 31 17 18 1 32 17 45 1 33 18 26 1 34 18 46 1 35 19 23 1 36 19 47 1 37 20 22 1 38 20 25 2 39 21 22 1 40 21 23 2 41 21 24 1 42 22 27 2 43 23 48 1 44 24 28 1 45 24 49 1 46 25 30 1 47 25 50 1 48 27 31 1 49 27 51 1 50 28 56 1 51 28 57 1 52 28 58 1 53 29 32 1 54 29 59 1 55 29 60 1 56 30 31 2 57 30 62 1 58 31 63 1 59 32 33 1 60 32 64 1 61 32 65 1 62 33 34 1 63 33 66 1 64 33 67 1 65 34 35 2 66 34 36 1 67 35 37 1 68 35 69 1 69 36 38 2 70 36 70 1 71 37 39 2 72 37 40 1 73 38 39 1 74 38 71 1 75 39 72 1 @SUBSTRUCTURE 1 noname 1