@MOLECULE FDBD02318 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1785 1.7045 -0.3347 C.3 1 UNK -0.0586 2 C1 0.0939 0.1778 -0.3905 C.3 1 UNK -0.0193 3 C2 0.7628 -0.4157 0.8510 C.3 1 UNK -0.0586 4 C3 -1.3523 -0.2439 -0.4319 C.ar 1 UNK -0.0116 5 C4 -2.2029 0.1038 0.5967 C.ar 1 UNK -0.0137 6 C5 -3.5351 -0.2841 0.5595 C.ar 1 UNK 0.1291 7 C6 -4.0174 -1.0226 -0.5123 C.ar 1 UNK -0.0137 8 C7 -3.1736 -1.3745 -1.5451 C.ar 1 UNK -0.0116 9 C8 -3.6982 -2.1768 -2.7080 C.3 1 UNK -0.0193 10 C9 -4.2395 -3.5152 -2.2014 C.3 1 UNK -0.0586 11 C10 -4.8218 -1.4004 -3.3977 C.3 1 UNK -0.0586 12 C11 -1.8344 -0.9820 -1.5143 C.ar 1 UNK 0.1205 13 N -0.9924 -1.3296 -2.5387 N.2 1 UNK -0.0378 14 C12 -0.8580 -0.5358 -3.5763 C.cat 1 UNK 0.3899 15 N1 -0.0140 -0.8843 -4.6032 N.pl3 1 UNK -0.1720 16 C13 0.8277 -2.0777 -4.4867 C.3 1 UNK 0.0636 17 C14 -0.0598 -3.3205 -4.3935 C.3 1 UNK -0.0408 18 C15 1.7307 -2.1870 -5.7169 C.3 1 UNK -0.0408 19 C16 1.6911 -1.9720 -3.2280 C.3 1 UNK -0.0408 20 S -1.7598 0.9760 -3.6516 S.3 1 UNK 0.1116 21 O -4.3700 0.0600 1.5761 O.3 1 UNK -0.4560 22 C17 -4.8501 -0.9321 2.3708 C.ar 1 UNK 0.1284 23 C18 -4.3843 -2.2304 2.2198 C.ar 1 UNK -0.0193 24 C19 -4.8736 -3.2370 3.0294 C.ar 1 UNK -0.0583 25 C20 -5.8267 -2.9518 3.9897 C.ar 1 UNK -0.0615 26 C21 -6.2925 -1.6589 4.1423 C.ar 1 UNK -0.0583 27 C22 -5.8027 -0.6476 3.3389 C.ar 1 UNK -0.0193 28 H 1.2053 2.0040 -0.3053 H 1 UNK 0.0235 29 H1 -0.3213 2.0576 0.5431 H 1 UNK 0.0235 30 H2 -0.2894 2.1196 -1.2028 H 1 UNK 0.0235 31 H3 0.5937 -0.1753 -1.2682 H 1 UNK 0.0344 32 H4 0.2630 -0.0625 1.7287 H 1 UNK 0.0235 33 H5 1.7896 -0.1163 0.8805 H 1 UNK 0.0235 34 H6 0.7036 -1.4834 0.8121 H 1 UNK 0.0235 35 H7 -1.8483 0.6532 1.3951 H 1 UNK 0.0658 36 H8 -5.0086 -1.3088 -0.5365 H 1 UNK 0.0658 37 H9 -2.9063 -2.3534 -3.4056 H 1 UNK 0.0344 38 H10 -5.0314 -3.3386 -1.5038 H 1 UNK 0.0235 39 H11 -3.4537 -4.0582 -1.7191 H 1 UNK 0.0235 40 H12 -4.6120 -4.0848 -3.0271 H 1 UNK 0.0235 41 H13 -5.6137 -1.2238 -2.7001 H 1 UNK 0.0235 42 H14 -5.1943 -1.9700 -4.2234 H 1 UNK 0.0235 43 H15 -4.4432 -0.4644 -3.7520 H 1 UNK 0.0235 44 H16 0.0250 -0.3320 -5.4172 H 1 UNK 0.1977 45 H17 -0.6636 -3.3944 -5.2738 H 1 UNK 0.0251 46 H18 -0.6914 -3.2441 -3.5332 H 1 UNK 0.0251 47 H19 0.5549 -4.1922 -4.3084 H 1 UNK 0.0251 48 H20 1.1269 -2.2609 -6.5971 H 1 UNK 0.0251 49 H21 2.3454 -3.0587 -5.6318 H 1 UNK 0.0251 50 H22 2.3514 -1.3179 -5.7821 H 1 UNK 0.0251 51 H23 1.0595 -1.8956 -2.3677 H 1 UNK 0.0251 52 H24 2.3118 -1.1029 -3.2932 H 1 UNK 0.0251 53 H25 2.3058 -2.8437 -3.1429 H 1 UNK 0.0251 54 H26 -2.5223 1.1052 -2.5329 H 1 UNK 0.1622 55 H27 -3.6729 -2.4438 1.5033 H 1 UNK 0.0654 56 H28 -4.5275 -4.2028 2.9174 H 1 UNK 0.0619 57 H29 -6.1910 -3.7052 4.5936 H 1 UNK 0.0618 58 H30 -7.0068 -1.4493 4.8571 H 1 UNK 0.0619 59 H31 -6.1449 0.3186 3.4585 H 1 UNK 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 12 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 21 1 9 7 8 ar 10 8 9 1 11 8 12 ar 12 9 10 1 13 9 11 1 14 12 13 1 15 13 14 2 16 14 15 1 17 14 20 1 18 15 16 1 19 16 17 1 20 16 18 1 21 16 19 1 22 21 22 1 23 22 27 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 1 28 1 30 1 29 1 31 1 30 1 32 2 31 1 33 3 32 1 34 3 33 1 35 3 34 1 36 5 35 1 37 7 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 11 43 1 45 15 44 1 46 17 45 1 47 17 46 1 48 17 47 1 49 18 48 1 50 18 49 1 51 18 50 1 52 19 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 23 55 1 57 24 56 1 58 25 57 1 59 26 58 1 60 27 59 1