@MOLECULE DB06614 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7259 -5.9228 -3.8342 O.2 1 noname -0.2539 2 C1 -2.3179 -5.1762 -4.7503 C.2 1 noname 0.1377 3 O2 -3.0072 -5.1132 -5.9190 O.3 1 noname -0.2173 4 C2 -1.2456 -4.2274 -4.4643 C.3 1 noname 0.0727 5 C3 -1.7309 -2.7886 -4.6397 C.3 1 noname 0.0727 6 C4 -0.0052 -4.2030 -5.3682 C.3 1 noname -0.0221 7 O3 -2.9254 -2.4915 -3.9396 O.3 1 noname -0.3917 8 C5 -0.4720 -1.9688 -4.3352 C.3 1 noname 0.0242 9 C6 0.5890 -2.7968 -5.1105 C.3 1 noname 0.0219 10 C7 -0.0575 -1.6978 -2.8419 C.3 1 noname 0.0621 11 N1 0.9821 -2.1911 -6.4221 N.3 1 noname -0.1226 12 N2 1.1838 -1.0854 -2.7990 N.2 1 noname -0.2302 13 C8 -0.9939 -0.7072 -2.0770 C.3 1 noname -0.0188 14 C9 1.7923 -0.9582 -6.2963 C.2 1 noname -0.1447 15 C10 2.2368 -1.6166 -2.3032 C.2 1 noname 0.0166 16 C11 -2.2546 -1.2952 -1.4127 C.3 1 noname -0.0513 17 C12 -1.3955 0.4377 -3.0091 C.3 1 noname -0.0513 18 N3 2.1899 -0.3471 -7.3423 N.2 1 noname -0.2743 19 N4 2.1007 -0.4952 -5.1103 N.3 1 noname -0.1342 20 O4 2.1833 -2.8299 -1.7861 O.3 1 noname -0.2663 21 C13 3.4719 -0.8958 -2.3093 C.3 1 noname -0.0002 22 C14 -1.8436 -2.3460 -0.3794 C.3 1 noname -0.0650 23 C15 -2.3121 1.4073 -2.2605 C.3 1 noname -0.0650 24 H1 -3.1909 -6.0024 -6.2305 H 1 noname 0.2213 25 H2 -1.0139 -4.6029 -3.4676 H 1 noname 0.0436 26 H3 -2.1778 -2.5269 -5.5988 H 1 noname 0.0612 27 H4 0.6993 -4.9452 -4.9930 H 1 noname 0.0292 28 H5 -0.3425 -4.2463 -6.4038 H 1 noname 0.0292 29 H6 -2.7610 -2.5324 -2.9946 H 1 noname 0.2104 30 H7 -0.6345 -0.9365 -4.6452 H 1 noname 0.0367 31 H8 1.5115 -2.8171 -4.5303 H 1 noname 0.0474 32 H9 0.0223 -2.6643 -2.3443 H 1 noname 0.0559 33 H10 0.7225 -2.5814 -7.3167 H 1 noname 0.1309 34 H11 -0.4012 -0.3531 -1.2336 H 1 noname 0.0324 35 H12 -2.7299 -0.4840 -0.8611 H 1 noname 0.0267 36 H13 -2.8068 -1.8218 -2.1911 H 1 noname 0.0267 37 H14 -0.4834 0.9858 -3.2453 H 1 noname 0.0267 38 H15 -1.9897 -0.0023 -3.8100 H 1 noname 0.0267 39 H16 2.4570 -1.0215 -8.0452 H 1 noname 0.1898 40 H17 3.0661 -0.3167 -4.8732 H 1 noname 0.1267 41 H18 1.3730 -0.3167 -4.4330 H 1 noname 0.1267 42 H19 2.1859 -2.7698 -0.8280 H 1 noname 0.2195 43 H20 3.7895 -0.7105 -1.2832 H 1 noname 0.0317 44 H21 4.2324 -1.4825 -2.8247 H 1 noname 0.0317 45 H22 3.3353 0.0549 -2.8247 H 1 noname 0.0317 46 H23 -1.9988 -1.9492 0.6238 H 1 noname 0.0230 47 H24 -2.4485 -3.2429 -0.5130 H 1 noname 0.0230 48 H25 -0.7908 -2.5946 -0.5130 H 1 noname 0.0230 49 H26 -2.1843 1.2721 -1.1865 H 1 noname 0.0230 50 H27 -2.0558 2.4316 -2.5308 H 1 noname 0.0230 51 H28 -3.3493 1.2088 -2.5308 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 8 10 1 10 8 9 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 13 17 1 18 14 18 2 19 14 19 1 20 15 20 1 21 15 21 1 22 16 22 1 23 17 23 1 24 3 24 1 25 4 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 10 32 1 33 11 33 1 34 13 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 46 22 46 1 47 22 47 1 48 22 48 1 49 23 49 1 50 23 50 1 51 23 51 1 @SUBSTRUCTURE 1 noname 1