@MOLECULE DB01633 65 67 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3814 0.1142 -1.6272 F 1 noname -0.2387 2 C1 -0.0708 0.0131 -0.2891 C.3 1 noname 0.1789 3 C2 1.4595 -0.2422 -0.0603 C.3 1 noname 0.1892 4 C3 -0.6086 1.2860 0.4280 C.3 1 noname 0.1191 5 O1 1.9810 0.5088 1.0732 O.3 1 noname -0.3412 6 O2 2.2426 0.0284 -1.2253 O.3 1 noname -0.3654 7 O3 -1.1109 0.9927 1.7237 O.3 1 noname -0.3869 8 C4 0.4238 2.4498 0.5673 C.3 1 noname 0.1182 9 C5 1.8386 1.9562 0.9929 C.3 1 noname 0.1128 10 O4 0.6130 3.1619 -0.6639 O.3 1 noname -0.3409 11 C6 2.1734 2.5800 2.3520 C.3 1 noname 0.0722 12 C7 -0.5305 3.8634 -1.1701 C.3 1 noname 0.1869 13 O5 3.5099 2.2554 2.7054 O.3 1 noname -0.3934 14 O6 -0.0792 4.1509 -2.5172 O.3 1 noname -0.3413 15 C8 -0.9471 5.0729 -0.2750 C.3 1 noname 0.1334 16 C9 -0.4982 5.3360 -3.1937 C.3 1 noname 0.1128 17 O7 -2.3706 5.1050 -0.2174 O.3 1 noname -0.3849 18 C10 -0.3536 6.3955 -0.8253 C.3 1 noname 0.1138 19 C11 -0.6436 6.6612 -2.3426 C.3 1 noname 0.1179 20 C12 0.5210 5.5594 -4.3083 C.3 1 noname 0.0722 21 O8 1.0495 6.4022 -0.5734 O.3 1 noname -0.3873 22 O9 -1.9867 7.2536 -2.4556 O.3 1 noname -0.3409 23 O10 0.5206 4.4396 -5.1815 O.3 1 noname -0.3934 24 C13 -2.3584 7.7731 -3.7692 C.3 1 noname 0.1869 25 O11 -3.3344 8.8738 -3.6501 O.3 1 noname -0.3413 26 C14 -2.7199 6.6171 -4.7646 C.3 1 noname 0.1334 27 C15 -4.6260 8.7611 -4.3502 C.3 1 noname 0.1124 28 O12 -2.4056 7.0182 -6.0900 O.3 1 noname -0.3849 29 C16 -4.2071 6.2435 -4.6819 C.3 1 noname 0.1134 30 C17 -4.9390 7.4784 -5.1998 C.3 1 noname 0.1112 31 C18 -5.7661 9.0077 -3.3601 C.3 1 noname 0.0722 32 O13 -4.5633 6.0160 -3.3262 O.3 1 noname -0.3873 33 O14 -4.5795 7.7084 -6.5541 O.3 1 noname -0.3874 34 O15 -5.6395 10.3094 -2.8070 O.3 1 noname -0.3934 35 H1 -0.6142 -0.8786 0.0236 H 1 noname 0.0744 36 H2 1.6454 -1.2945 0.1543 H 1 noname 0.0953 37 H3 -1.4720 1.6112 -0.1525 H 1 noname 0.0661 38 H4 2.5135 -0.7997 -1.6282 H 1 noname 0.2134 39 H5 -1.1565 0.0411 1.8414 H 1 noname 0.2107 40 H6 -0.0048 3.1585 1.2760 H 1 noname 0.0661 41 H7 2.5583 2.2097 0.2145 H 1 noname 0.0657 42 H8 2.1581 3.6641 2.2395 H 1 noname 0.0591 43 H9 1.5492 2.1015 3.1067 H 1 noname 0.0591 44 H10 -1.4333 3.2540 -1.2116 H 1 noname 0.0951 45 H11 3.5922 2.2354 3.6617 H 1 noname 0.2101 46 H12 -0.6374 4.9639 0.7644 H 1 noname 0.0682 47 H13 -1.5012 5.0540 -3.5141 H 1 noname 0.0657 48 H14 -2.6537 5.1114 0.6999 H 1 noname 0.2108 49 H15 -0.7662 7.2295 -0.2575 H 1 noname 0.0658 50 H16 0.0348 7.4074 -2.7561 H 1 noname 0.0661 51 H17 0.1807 6.4003 -4.9126 H 1 noname 0.0591 52 H18 1.5137 5.5779 -3.8585 H 1 noname 0.0591 53 H19 1.2045 6.4029 0.3740 H 1 noname 0.2106 54 H20 0.5204 3.6307 -4.6645 H 1 noname 0.2101 55 H21 -1.4856 8.2926 -4.1646 H 1 noname 0.0951 56 H22 -2.1124 5.7313 -4.5794 H 1 noname 0.0682 57 H23 -4.4863 9.5605 -5.0779 H 1 noname 0.0657 58 H24 -2.2758 6.2404 -6.6374 H 1 noname 0.2108 59 H25 -4.4750 5.3165 -5.1887 H 1 noname 0.0658 60 H26 -6.0082 7.2669 -5.2098 H 1 noname 0.0657 61 H27 -6.7020 9.0188 -3.9187 H 1 noname 0.0591 62 H28 -5.6397 8.3222 -2.5221 H 1 noname 0.0591 63 H29 -4.6067 5.0714 -3.1610 H 1 noname 0.2106 64 H30 -4.4608 6.8670 -7.0010 H 1 noname 0.2106 65 H31 -5.6451 10.2519 -1.8488 H 1 noname 0.2101 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 8 10 1 10 8 9 1 11 9 11 1 12 12 10 1 13 11 13 1 14 12 14 1 15 12 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 18 21 1 22 18 19 1 23 19 22 1 24 20 23 1 25 24 22 1 26 24 25 1 27 24 26 1 28 25 27 1 29 26 28 1 30 26 29 1 31 27 30 1 32 27 31 1 33 29 32 1 34 29 30 1 35 30 33 1 36 31 34 1 37 2 35 1 38 3 36 1 39 4 37 1 40 6 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 13 45 1 48 15 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 20 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 30 60 1 63 31 61 1 64 31 62 1 65 32 63 1 66 33 64 1 67 34 65 1 @SUBSTRUCTURE 1 noname 1