@MOLECULE DB04653 80 81 1 SMALL USER_CHARGES @ATOM 1 F1 -2.9282 -0.1836 1.6936 F 1 noname -0.2424 2 C1 -2.9350 0.6885 0.6358 C.3 1 noname 0.1500 3 C2 -1.9393 0.2698 -0.3466 C.2 1 noname 0.1729 4 O1 -0.7342 0.1970 -0.0229 O.2 1 noname -0.2789 5 C3 -2.3514 -0.0638 -1.7069 C.3 1 noname 0.1176 6 N1 -2.3109 1.0668 -2.4884 N.2 1 noname -0.2143 7 C4 -1.4026 -1.1165 -2.2835 C.3 1 noname 0.0020 8 C5 -3.3719 1.4873 -3.0568 C.2 1 noname 0.0337 9 C6 -1.4456 -2.3170 -1.4537 C.2 1 noname -0.0658 10 O2 -4.5092 0.8371 -2.8951 O.3 1 noname -0.2583 11 C7 -3.3297 2.6631 -3.8695 C.3 1 noname 0.1165 12 C8 -2.3610 -3.3243 -1.7357 C.2 1 noname -0.0474 13 C9 -0.5711 -2.4527 -0.3818 C.2 1 noname -0.0474 14 N2 -4.5839 2.9181 -4.3720 N.2 1 noname -0.2141 15 C10 -2.8679 3.8514 -3.0237 C.3 1 noname -0.0204 16 C11 -2.4019 -4.4673 -0.9457 C.2 1 noname -0.0312 17 C12 -0.6121 -3.5957 0.4082 C.2 1 noname -0.0312 18 C13 -4.7723 2.9450 -5.6328 C.2 1 noname 0.0338 19 C14 -2.8228 5.1095 -3.8932 C.3 1 noname -0.0446 20 C15 -1.5275 -4.6030 0.1262 C.2 1 noname -0.0019 21 O3 -3.7632 2.7279 -6.4556 O.3 1 noname -0.2582 22 C16 -6.0767 3.2102 -6.1554 C.3 1 noname 0.1188 23 C17 -2.3610 6.2978 -3.0473 C.3 1 noname -0.0627 24 C18 -1.8440 4.8955 -5.0495 C.3 1 noname -0.0627 25 O4 -1.5673 -5.7130 0.8935 O.3 1 noname -0.2861 26 N3 -6.0331 3.1879 -7.5295 N.2 1 noname -0.1752 27 C19 -7.0521 2.1413 -5.6586 C.3 1 noname -0.0203 28 C20 -6.3592 4.2256 -8.1946 C.2 1 noname 0.0347 29 C21 -8.4478 2.4251 -6.2178 C.3 1 noname -0.0446 30 O5 -6.3174 4.2042 -9.5138 O.3 1 noname -0.2128 31 O6 -6.7387 5.3214 -7.5640 O.3 1 noname -0.2266 32 C22 -9.4232 1.3562 -5.7210 C.3 1 noname -0.0627 33 C23 -8.9163 3.8026 -5.7447 C.3 1 noname -0.0627 34 C24 -6.7223 5.4673 -10.0207 C.3 1 noname 0.0822 35 C25 -6.6761 5.4436 -11.4798 C.2 1 noname -0.0434 36 C26 -7.0317 6.5750 -12.2049 C.2 1 noname -0.0497 37 C27 -6.2766 4.2897 -12.1439 C.2 1 noname -0.0497 38 C28 -6.9876 6.5524 -13.5940 C.2 1 noname -0.0585 39 C29 -6.2325 4.2671 -13.5330 C.2 1 noname -0.0585 40 C30 -6.5881 5.3985 -14.2581 C.2 1 noname -0.0611 41 H1 -3.9190 0.5884 0.1777 H 1 noname 0.0708 42 H2 -2.6188 1.6487 1.0436 H 1 noname 0.0708 43 H3 -3.3972 -0.3709 -1.7087 H 1 noname 0.0639 44 H4 -1.7914 -1.4116 -3.2581 H 1 noname 0.0342 45 H5 -0.3878 -0.7281 -2.1964 H 1 noname 0.0342 46 H6 -4.6887 0.7345 -1.9577 H 1 noname 0.2196 47 H7 -2.7027 2.4621 -4.7382 H 1 noname 0.0641 48 H8 -3.0467 -3.2179 -2.5763 H 1 noname 0.0626 49 H9 0.1467 -1.6628 -0.1607 H 1 noname 0.0626 50 H10 -3.6364 4.0180 -2.2689 H 1 noname 0.0296 51 H11 -1.8422 3.6418 -2.7201 H 1 noname 0.0296 52 H12 -3.1198 -5.2572 -1.1668 H 1 noname 0.0650 53 H13 0.0736 -3.7020 1.2488 H 1 noname 0.0650 54 H14 -3.8171 5.3117 -4.2916 H 1 noname 0.0298 55 H15 -2.9670 2.5567 -5.9473 H 1 noname 0.2196 56 H16 -6.3565 4.2294 -5.8888 H 1 noname 0.0642 57 H17 -2.4571 6.0505 -1.9901 H 1 noname 0.0233 58 H18 -1.3189 6.5224 -3.2746 H 1 noname 0.0233 59 H19 -2.9779 7.1672 -3.2746 H 1 noname 0.0233 60 H20 -1.7044 3.8271 -5.2143 H 1 noname 0.0233 61 H21 -2.2443 5.3535 -5.9539 H 1 noname 0.0233 62 H22 -0.8858 5.3535 -4.8039 H 1 noname 0.0233 63 H23 -1.5583 -5.4621 1.8200 H 1 noname 0.2181 64 H24 -6.7272 1.1942 -6.0893 H 1 noname 0.0296 65 H25 -7.1179 2.2538 -4.5764 H 1 noname 0.0296 66 H26 -8.4132 2.4074 -7.3071 H 1 noname 0.0298 67 H27 -6.6892 5.1785 -6.6160 H 1 noname 0.2220 68 H28 -9.4300 1.3488 -4.6310 H 1 noname 0.0233 69 H29 -10.4247 1.5790 -6.0890 H 1 noname 0.0233 70 H30 -9.1100 0.3792 -6.0890 H 1 noname 0.0233 71 H31 -8.9253 3.8288 -4.6550 H 1 noname 0.0233 72 H32 -8.2362 4.5667 -6.1210 H 1 noname 0.0233 73 H33 -9.9213 3.9935 -6.1210 H 1 noname 0.0233 74 H34 -7.7660 5.5924 -9.7323 H 1 noname 0.0624 75 H35 -5.9743 6.1856 -9.6852 H 1 noname 0.0624 76 H36 -7.3450 7.4798 -11.6842 H 1 noname 0.0626 77 H37 -5.9978 3.4025 -11.5753 H 1 noname 0.0626 78 H38 -7.2664 7.4396 -14.1626 H 1 noname 0.0622 79 H39 -5.9192 3.3623 -14.0537 H 1 noname 0.0622 80 H40 -6.5536 5.3808 -15.3474 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 9 13 1 13 11 14 1 14 11 15 1 15 12 16 1 16 13 17 2 17 14 18 2 18 15 19 1 19 16 20 2 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 22 26 1 27 22 27 1 28 26 28 2 29 27 29 1 30 28 30 1 31 28 31 1 32 29 32 1 33 29 33 1 34 30 34 1 35 34 35 1 36 35 36 2 37 35 37 1 38 36 38 1 39 37 39 2 40 38 40 2 41 39 40 1 42 2 41 1 43 2 42 1 44 5 43 1 45 7 44 1 46 7 45 1 47 10 46 1 48 11 47 1 49 12 48 1 50 13 49 1 51 15 50 1 52 15 51 1 53 16 52 1 54 17 53 1 55 19 54 1 56 21 55 1 57 22 56 1 58 23 57 1 59 23 58 1 60 23 59 1 61 24 60 1 62 24 61 1 63 24 62 1 64 25 63 1 65 27 64 1 66 27 65 1 67 29 66 1 68 31 67 1 69 32 68 1 70 32 69 1 71 32 70 1 72 33 71 1 73 33 72 1 74 33 73 1 75 34 74 1 76 34 75 1 77 36 76 1 78 37 77 1 79 38 78 1 80 39 79 1 81 40 80 1 @SUBSTRUCTURE 1 noname 1