@MOLECULE DB02017 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3328 -1.7561 -4.0431 O.3 1 noname -0.3413 2 C1 -1.8738 -2.3125 -2.7638 C.3 1 noname 0.1869 3 C2 -3.2186 -2.5336 -4.9054 C.3 1 noname 0.1124 4 O2 -1.6472 -1.2239 -1.8004 O.3 1 noname -0.3416 5 C3 -2.6734 -3.5355 -2.1830 C.3 1 noname 0.1334 6 C4 -4.3252 -3.3455 -4.1637 C.3 1 noname 0.1112 7 C5 -3.8692 -1.6079 -5.9354 C.3 1 noname 0.0722 8 C6 -0.9712 -1.6600 -0.5904 C.3 1 noname 0.1108 9 O3 -2.1153 -4.7439 -2.6778 O.3 1 noname -0.3849 10 C7 -4.1511 -3.4363 -2.6160 C.3 1 noname 0.1134 11 O4 -4.3978 -4.6545 -4.7094 O.3 1 noname -0.3874 12 O5 -2.8604 -0.9937 -6.7237 O.3 1 noname -0.3934 13 C8 0.5038 -2.0553 -0.9264 C.3 1 noname 0.1152 14 C9 -1.1420 -0.6090 0.5401 C.3 1 noname -0.0142 15 O6 -4.7481 -2.3018 -2.0052 O.3 1 noname -0.3873 16 O7 0.7147 -3.4179 -0.5910 O.3 1 noname -0.3870 17 C10 1.6490 -1.0903 -0.5065 C.3 1 noname 0.1382 18 N1 -0.1563 0.4297 0.3510 N.3 1 noname -0.0291 19 C11 -1.1070 -1.3235 1.9122 C.3 1 noname 0.0648 20 O8 2.5027 -1.0069 -1.6397 O.3 1 noname -0.3824 21 C12 1.1044 0.2395 -0.1238 C.2 1 noname -0.0243 22 C13 -0.3815 1.7431 0.4826 C.2 1 noname -0.0659 23 O9 -1.2630 -0.3655 2.9488 O.3 1 noname -0.3942 24 N2 1.6928 1.4428 -0.2684 N.2 1 noname -0.2272 25 C14 0.7972 2.3780 0.0992 C.2 1 noname 0.0129 26 H1 -0.8922 -2.7138 -3.0159 H 1 noname 0.0951 27 H2 -2.5265 -3.2414 -5.3615 H 1 noname 0.0657 28 H3 -2.5871 -3.6174 -1.0995 H 1 noname 0.0682 29 H4 -5.2875 -2.8774 -4.3711 H 1 noname 0.0657 30 H5 -4.4442 -2.2235 -6.6271 H 1 noname 0.0591 31 H6 -4.3546 -0.7932 -5.3981 H 1 noname 0.0591 32 H7 -1.4873 -2.5573 -0.2489 H 1 noname 0.0653 33 H8 -1.8573 -5.3025 -1.9410 H 1 noname 0.2108 34 H9 -4.6929 -4.2995 -2.2295 H 1 noname 0.0658 35 H10 -4.4334 -5.2968 -3.9968 H 1 noname 0.2106 36 H11 -2.2038 -0.5940 -6.1486 H 1 noname 0.2101 37 H12 0.6217 -2.0528 -2.0100 H 1 noname 0.0660 38 H13 -2.0719 -0.0418 0.4992 H 1 noname 0.0562 39 H14 -4.7013 -2.3907 -1.0505 H 1 noname 0.2106 40 H15 0.7295 -3.5138 0.3641 H 1 noname 0.2107 41 H16 2.2539 -1.4146 0.3403 H 1 noname 0.0711 42 H17 -1.9828 -1.9685 1.9833 H 1 noname 0.0584 43 H18 -0.1100 -1.7405 2.0543 H 1 noname 0.0584 44 H19 2.7269 -1.8917 -1.9372 H 1 noname 0.2111 45 H20 -1.3134 2.1935 0.8245 H 1 noname 0.0808 46 H21 -1.3890 -0.8178 3.7862 H 1 noname 0.2101 47 H22 0.9906 3.4506 0.0884 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 18 22 1 23 18 21 1 24 19 23 1 25 21 24 2 26 22 25 2 27 24 25 1 28 2 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 22 45 1 48 23 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1