@MOLECULE DB01136 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2994 -1.2835 -0.0069 O.3 1 noname -0.2680 2 C1 -1.0000 -1.0679 -0.3027 C.2 1 noname 0.0253 3 C2 -2.4148 -2.4480 0.7975 C.3 1 noname 0.0806 4 C3 -0.1568 -0.2684 0.5305 C.2 1 noname 0.0026 5 C4 -0.3873 -1.6251 -1.4662 C.2 1 noname -0.0134 6 C5 -3.8875 -2.6923 1.1328 C.3 1 noname 0.0904 7 C6 1.2280 -0.0785 0.2663 C.2 1 noname -0.0744 8 C7 -0.4441 0.5332 1.6248 C.2 1 noname -0.0186 9 C8 0.9959 -1.4017 -1.7644 C.2 1 noname -0.0378 10 O2 -4.6229 -2.8721 -0.0685 O.3 1 noname -0.3892 11 C9 -4.0118 -3.9470 1.9995 C.3 1 noname 0.0237 12 N1 1.7883 0.6874 1.2307 N.3 1 noname -0.0681 13 C10 1.8351 -0.6259 -0.9055 C.2 1 noname -0.0460 14 C11 0.8002 1.0567 2.0726 C.2 1 noname -0.0893 15 C12 -1.6921 0.9285 2.1901 C.2 1 noname -0.0431 16 N2 -5.4191 -4.1805 2.3199 N.3 1 noname -0.3117 17 C13 0.8692 1.9669 3.1664 C.2 1 noname -0.0460 18 C14 -1.6225 1.8714 3.2531 C.2 1 noname -0.0563 19 C15 -5.5379 -5.3795 3.1481 C.3 1 noname 0.0194 20 C16 -0.3781 2.3823 3.7242 C.2 1 noname -0.0589 21 C17 -7.0106 -5.6238 3.4834 C.3 1 noname 0.0660 22 O3 -7.1260 -6.7883 4.2877 O.3 1 noname -0.2642 23 C18 -8.4254 -7.0039 4.5836 C.2 1 noname 0.0246 24 C19 -8.7885 -8.0939 5.3659 C.2 1 noname 0.0248 25 C20 -9.4002 -6.1357 4.1059 C.2 1 noname -0.0226 26 O4 -7.8417 -8.9371 5.8298 O.3 1 noname -0.2673 27 C21 -10.1264 -8.3159 5.6705 C.2 1 noname -0.0229 28 C22 -10.7381 -6.3577 4.4106 C.2 1 noname -0.0640 29 C23 -7.6365 -9.9816 4.8900 C.3 1 noname 0.0424 30 C24 -11.1012 -7.4478 5.1929 C.2 1 noname -0.0638 31 H1 -2.0705 -3.2701 0.1701 H 1 noname 0.0599 32 H2 -1.8917 -2.2140 1.7247 H 1 noname 0.0599 33 H3 -0.9885 -2.2341 -2.1412 H 1 noname 0.0650 34 H4 -4.3337 -1.8257 1.6206 H 1 noname 0.0638 35 H5 1.4217 -1.8340 -2.6699 H 1 noname 0.0624 36 H6 -4.7289 -3.8104 -0.2415 H 1 noname 0.2106 37 H7 -3.6967 -4.7971 1.3944 H 1 noname 0.0455 38 H8 -3.5179 -3.7410 2.9491 H 1 noname 0.0455 39 H9 2.7638 0.9373 1.3079 H 1 noname 0.1528 40 H10 2.8879 -0.4596 -1.1333 H 1 noname 0.0642 41 H11 -2.6425 0.5335 1.8311 H 1 noname 0.0629 42 H12 -6.1899 -3.6029 2.0161 H 1 noname 0.1224 43 H13 1.8225 2.3252 3.5547 H 1 noname 0.0642 44 H14 -2.5474 2.2115 3.7191 H 1 noname 0.0622 45 H15 -5.2003 -6.2085 2.5262 H 1 noname 0.0452 46 H16 -5.0216 -5.1524 4.0808 H 1 noname 0.0452 47 H17 -0.3802 3.1117 4.5342 H 1 noname 0.0623 48 H18 -7.3549 -4.8017 4.1108 H 1 noname 0.0585 49 H19 -7.5336 -5.8578 2.5562 H 1 noname 0.0585 50 H20 -9.1155 -5.2809 3.4925 H 1 noname 0.0651 51 H21 -10.4111 -9.1707 6.2840 H 1 noname 0.0651 52 H22 -11.5026 -5.6769 4.0360 H 1 noname 0.0623 53 H23 -7.4529 -10.9163 5.4200 H 1 noname 0.0535 54 H24 -8.5228 -10.0868 4.2644 H 1 noname 0.0535 55 H25 -6.7762 -9.7437 4.2644 H 1 noname 0.0535 56 H26 -12.1504 -7.6218 5.4317 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 2 13 8 14 2 14 8 15 1 15 9 13 1 16 11 16 1 17 12 14 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 2 31 26 29 1 32 27 30 2 33 28 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 25 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1