@MOLECULE FDBD00786 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.2401 1.0922 -1.4778 O.3 1 UNK -0.3731 2 O1 5.5277 -2.8554 0.0988 O.3 1 UNK -0.3902 3 O2 5.4278 2.5494 -0.9819 O.2 1 UNK -0.2888 4 O3 4.1674 1.5612 1.7011 O.2 1 UNK -0.2926 5 O4 0.7211 -0.8903 -0.2232 O.2 1 UNK -0.2902 6 O5 7.9505 2.4737 -1.3192 O.co2 1 UNK -0.8283 7 O6 0.5955 1.5304 2.3240 O.2 1 UNK -0.2748 8 O7 10.5189 2.6414 -1.1239 O.3 1 UNK -0.5062 9 N 2.5908 -2.5610 -1.4271 N.4 1 UNK 0.2388 10 N1 0.9980 2.1021 0.1815 N.am 1 UNK -0.3284 11 C 4.2805 -0.9255 -0.6699 C.3 1 UNK 0.0788 12 C1 4.1504 0.6011 -0.4882 C.3 1 UNK 0.1973 13 C2 5.4075 -1.4370 0.2432 C.3 1 UNK 0.0779 14 C3 6.7392 -0.7691 -0.1571 C.3 1 UNK 0.0382 15 C4 2.9736 -1.6730 -0.3151 C.3 1 UNK 0.0480 16 C5 6.6545 0.6933 -0.5172 C.2 1 UNK -0.0040 17 C6 5.4707 1.3061 -0.6695 C.2 1 UNK 0.1982 18 C7 3.5795 0.8781 0.8782 C.2 1 UNK 0.1921 19 C8 1.8669 -0.7761 0.1815 C.2 1 UNK 0.2000 20 C9 7.8689 -1.0641 0.7939 C.2 1 UNK -0.0367 21 C10 2.2412 0.2704 1.1981 C.3 1 UNK 0.1600 22 C11 7.9286 1.4210 -0.7020 C.2 1 UNK -0.1221 23 C12 9.1656 -0.3011 0.6499 C.ar 1 UNK -0.0121 24 C13 9.2108 0.8671 -0.1186 C.ar 1 UNK 0.0113 25 C14 2.1337 -1.8117 -2.6082 C.3 1 UNK -0.0427 26 C15 1.5798 -3.5441 -1.0098 C.3 1 UNK -0.0427 27 C16 7.7536 -1.9907 1.7499 C.2 1 UNK -0.0943 28 C17 1.2062 1.3570 1.2824 C.2 1 UNK 0.2284 29 C18 10.3188 -0.7672 1.2876 C.ar 1 UNK -0.0536 30 C19 10.4389 1.5090 -0.3212 C.ar 1 UNK 0.1236 31 C20 11.5373 -0.1098 1.1073 C.ar 1 UNK -0.0577 32 C21 11.5976 1.0167 0.2845 C.ar 1 UNK -0.0196 33 H 3.5991 0.9184 -2.3620 H 1 UNK 0.2113 34 H1 4.6915 -3.2780 0.3499 H 1 UNK 0.2098 35 H2 9.7478 2.9798 -1.5348 H 1 UNK 0.2922 36 H3 3.4343 -3.0674 -1.6964 H 1 UNK 0.2035 37 H4 0.3288 2.8240 0.1950 H 1 UNK 0.1450 38 H5 1.5149 1.9254 -0.6375 H 1 UNK 0.1450 39 H6 4.4957 -1.1157 -1.7006 H 1 UNK 0.0423 40 H7 5.1788 -1.1963 1.2604 H 1 UNK 0.0609 41 H8 6.9790 -1.2518 -1.0815 H 1 UNK 0.0423 42 H9 3.1667 -2.2911 0.5367 H 1 UNK 0.0938 43 H10 2.2953 -0.2224 2.1463 H 1 UNK 0.0554 44 H11 1.2468 -1.2657 -2.3629 H 1 UNK 0.0778 45 H12 1.9232 -2.4948 -3.4045 H 1 UNK 0.0778 46 H13 2.8987 -1.1298 -2.9160 H 1 UNK 0.0778 47 H14 0.6841 -3.0344 -0.7222 H 1 UNK 0.0778 48 H15 1.9517 -4.1077 -0.1798 H 1 UNK 0.0778 49 H16 1.3681 -4.2055 -1.8238 H 1 UNK 0.0778 50 H17 6.8718 -2.5164 1.8553 H 1 UNK 0.0538 51 H18 8.5464 -2.1806 2.3828 H 1 UNK 0.0538 52 H19 10.2694 -1.6007 1.8942 H 1 UNK 0.0624 53 H20 12.3880 -0.4543 1.5792 H 1 UNK 0.0619 54 H21 12.5017 1.4875 0.1232 H 1 UNK 0.0654 @BOND 1 17 3 2 2 18 4 2 3 19 5 2 4 22 6 0 5 28 7 2 6 30 8 1 7 9 25 1 8 9 26 1 9 28 10 am 10 12 11 1 11 13 11 1 12 11 15 1 13 12 1 1 14 17 12 1 15 12 18 1 16 13 2 1 17 14 13 1 18 16 14 1 19 20 14 1 20 15 9 1 21 15 19 1 22 16 17 0 23 22 16 2 24 18 21 1 25 21 19 1 26 23 20 1 27 20 27 2 28 21 28 1 29 24 22 1 30 24 23 ar 31 23 29 ar 32 24 30 ar 33 29 31 ar 34 30 32 ar 35 31 32 ar 36 1 33 1 37 2 34 1 38 8 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 21 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 31 53 1 57 32 54 1