@MOLECULE FDBD02977 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2736 1.1586 0.1002 C.3 1 UNK 0.0780 2 O -0.1926 -0.2862 0.2200 O.2 1 UNK -0.5019 3 C1 0.3518 -0.9562 -0.8145 C.2 1 UNK 0.0938 4 C2 0.4576 -2.3078 -0.7669 C.2 1 UNK 0.0413 5 C3 -0.0260 -3.0479 0.4239 C.ar 1 UNK 0.0293 6 C4 -1.3917 -3.2326 0.6259 C.ar 1 UNK -0.0504 7 C5 -1.8368 -3.9222 1.7359 C.ar 1 UNK -0.0610 8 C6 -0.9308 -4.4307 2.6496 C.ar 1 UNK -0.0582 9 C7 0.4267 -4.2526 2.4589 C.ar 1 UNK -0.0187 10 C8 0.8873 -3.5684 1.3459 C.ar 1 UNK 0.1382 11 O1 2.2217 -3.3927 1.1574 O.3 1 UNK -0.4372 12 C9 2.7856 -2.2522 1.6247 C.ar 1 UNK 0.2270 13 C10 4.1562 -2.0457 1.5124 C.ar 1 UNK 0.0623 14 C11 4.6865 -0.8599 2.0070 C.ar 1 UNK 0.2270 15 N 3.8703 0.0289 2.5663 N.ar 1 UNK -0.2009 16 C12 2.5765 -0.2032 2.6543 C.ar 1 UNK 0.1236 17 N1 2.0354 -1.3124 2.1923 N.ar 1 UNK -0.2009 18 O2 6.0166 -0.6130 1.9211 O.3 1 UNK -0.4365 19 C13 6.4668 0.6012 2.3272 C.ar 1 UNK 0.1476 20 C14 6.6951 1.6053 1.3988 C.ar 1 UNK -0.0180 21 C15 7.1529 2.8406 1.8134 C.ar 1 UNK -0.0582 22 C16 7.3876 3.0864 3.1562 C.ar 1 UNK -0.0603 23 C17 7.1665 2.0996 4.0927 C.ar 1 UNK -0.0408 24 C18 6.6976 0.8475 3.6877 C.ar 1 UNK 0.0940 25 C19 6.4653 -0.1822 4.6554 C.1 1 UNK 0.1028 26 N2 6.2810 -0.9989 5.4231 N.1 1 UNK -0.1907 27 C20 1.0499 -3.0369 -1.8927 C.2 1 UNK 0.0273 28 O3 1.4464 -2.4300 -2.8691 O.co2 1 UNK -0.8003 29 O4 1.1551 -4.3807 -1.8453 O.2 1 UNK -0.5147 30 C21 1.7518 -5.0361 -2.9954 C.3 1 UNK 0.0766 31 H -0.7223 1.5650 0.9825 H 1 UNK 0.0660 32 H1 -0.8684 1.4130 -0.7521 H 1 UNK 0.0660 33 H2 0.7102 1.5624 -0.0181 H 1 UNK 0.0660 34 H3 0.6883 -0.4411 -1.6431 H 1 UNK 0.1030 35 H4 -2.0702 -2.8543 -0.0535 H 1 UNK 0.0625 36 H5 -2.8488 -4.0589 1.8847 H 1 UNK 0.0618 37 H6 -1.2700 -4.9453 3.4773 H 1 UNK 0.0619 38 H7 1.0977 -4.6297 3.1464 H 1 UNK 0.0654 39 H8 4.7640 -2.7547 1.0731 H 1 UNK 0.0725 40 H9 1.9694 0.5038 3.0977 H 1 UNK 0.1049 41 H10 6.5227 1.4294 0.3966 H 1 UNK 0.0655 42 H11 7.3211 3.5849 1.1186 H 1 UNK 0.0619 43 H12 7.7295 4.0125 3.4568 H 1 UNK 0.0618 44 H13 7.3471 2.2854 5.0916 H 1 UNK 0.0632 45 H14 1.7755 -6.0931 -2.8310 H 1 UNK 0.0659 46 H15 2.7491 -4.6743 -3.1344 H 1 UNK 0.0659 47 H16 1.1705 -4.8238 -3.8683 H 1 UNK 0.0659 @BOND 1 1 2 1 2 2 3 2 3 3 4 0 4 4 5 1 5 4 27 2 6 5 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 18 1 19 15 16 ar 20 16 17 ar 21 18 19 1 22 19 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 1 29 25 26 3 30 27 28 0 31 27 29 1 32 29 30 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 13 39 1 42 16 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 30 45 1 48 30 46 1 49 30 47 1