@MOLECULE DB02104 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.6337 3.7152 -0.6660 O.3 1 noname -0.2621 2 C1 7.2644 3.2207 -1.7523 C.2 1 noname 0.0157 3 C2 5.4255 2.9999 -0.4536 C.3 1 noname 0.0425 4 C3 8.1766 2.1811 -1.6132 C.2 1 noname 0.0304 5 C4 7.0016 3.7511 -3.0100 C.2 1 noname 0.0304 6 O2 8.4318 1.6660 -0.3917 O.3 1 noname -0.2649 7 C5 8.8260 1.6720 -2.7318 C.2 1 noname -0.0398 8 O3 6.1156 4.7607 -3.1451 O.3 1 noname -0.2649 9 C6 7.6510 3.2419 -4.1285 C.2 1 noname -0.0398 10 C7 9.5083 2.3741 0.2051 C.3 1 noname 0.0424 11 C8 8.5632 2.2024 -3.9894 C.2 1 noname -0.0271 12 C9 6.7920 6.0034 -3.0240 C.3 1 noname 0.0424 13 N1 9.1892 1.7115 -5.0677 N.3 1 noname -0.1329 14 C10 8.7600 2.4062 -6.2172 C.3 1 noname 0.0297 15 C11 10.5820 1.8701 -4.9154 C.3 1 noname -0.0081 16 C12 9.4421 1.8715 -7.3921 C.2 1 noname -0.0100 17 C13 8.8789 0.7948 -8.1284 C.2 1 noname -0.0057 18 C14 10.6778 2.4162 -7.8192 C.2 1 noname 0.0185 19 C15 9.5638 0.2781 -9.2641 C.2 1 noname -0.0152 20 C16 7.6003 0.2197 -7.7209 C.3 1 noname 0.0102 21 N2 11.3097 1.9100 -8.9193 N.2 1 noname -0.2184 22 C17 10.8200 0.8690 -9.6537 C.2 1 noname 0.0466 23 C18 9.1235 -0.8115 -10.0467 C.2 1 noname 0.0534 24 N3 11.5419 0.4057 -10.7186 N.2 1 noname -0.2375 25 N4 9.8895 -1.2245 -11.0988 N.2 1 noname -0.2448 26 N5 7.9704 -1.4315 -9.7610 N.3 1 noname -0.1102 27 C19 11.0776 -0.6473 -11.4511 C.2 1 noname 0.0911 28 N6 11.7746 -1.1082 -12.4987 N.3 1 noname -0.0776 29 H1 5.2486 2.8952 0.6168 H 1 noname 0.0535 30 H2 4.5968 3.5436 -0.9073 H 1 noname 0.0535 31 H3 5.5036 2.0119 -0.9073 H 1 noname 0.0535 32 H4 9.5413 0.8568 -2.6227 H 1 noname 0.0667 33 H5 7.4449 3.6578 -5.1148 H 1 noname 0.0667 34 H6 9.4229 2.3179 1.2903 H 1 noname 0.0535 35 H7 10.4532 1.9303 -0.1085 H 1 noname 0.0535 36 H8 9.4751 3.4175 -0.1085 H 1 noname 0.0535 37 H9 6.9232 6.2443 -1.9690 H 1 noname 0.0535 38 H10 7.7678 5.9343 -3.5049 H 1 noname 0.0535 39 H11 6.2044 6.7853 -3.5049 H 1 noname 0.0535 40 H12 7.6987 2.1839 -6.3277 H 1 noname 0.0485 41 H13 9.0905 3.4371 -6.0900 H 1 noname 0.0485 42 H14 10.8305 1.8984 -3.8545 H 1 noname 0.0398 43 H15 11.0967 1.0330 -5.3870 H 1 noname 0.0398 44 H16 10.8953 2.8016 -5.3870 H 1 noname 0.0398 45 H17 11.1525 3.2425 -7.2902 H 1 noname 0.0843 46 H18 7.5436 0.1942 -6.6327 H 1 noname 0.0280 47 H19 6.7862 0.8294 -8.1130 H 1 noname 0.0280 48 H20 7.5164 -0.7939 -8.1130 H 1 noname 0.0280 49 H21 7.1216 -0.8947 -9.6533 H 1 noname 0.1258 50 H22 7.9500 -2.4355 -9.6533 H 1 noname 0.1258 51 H23 11.3090 -1.2819 -13.3780 H 1 noname 0.1273 52 H24 12.7654 -1.2819 -12.4089 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 19 22 1 23 19 23 2 24 21 22 1 25 22 24 2 26 23 25 1 27 23 26 1 28 24 27 1 29 25 27 2 30 27 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 12 38 1 41 12 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 15 44 1 47 18 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 26 49 1 52 26 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1