@MOLECULE DB01910 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 7.7679 -0.6096 6.8808 O.2 1 noname -0.2496 2 C1 8.3461 -0.5093 5.7771 C.2 1 noname 0.1437 3 O2 9.1726 0.5315 5.5402 O.3 1 noname -0.2140 4 C2 8.1276 -1.5177 4.7442 C.3 1 noname 0.0913 5 N1 9.4012 -2.1488 4.4020 N.3 1 noname -0.3194 6 C3 7.5372 -0.8527 3.4991 C.3 1 noname -0.0269 7 C4 7.3082 -1.9095 2.4166 C.3 1 noname -0.0359 8 C5 6.7177 -1.2446 1.1716 C.3 1 noname 0.0066 9 N2 7.6460 -0.2305 0.6741 N.3 1 noname -0.3276 10 C6 6.4887 -2.3013 0.0891 C.3 1 noname -0.0087 11 C7 5.8983 -1.6364 -1.1560 C.3 1 noname 0.0902 12 O3 4.6684 -1.0269 -0.8256 O.3 1 noname -0.3507 13 C8 5.5691 -2.7086 -2.2002 C.3 1 noname 0.1105 14 C9 4.0085 -0.9797 -2.0804 C.3 1 noname 0.1588 15 O4 6.4650 -2.5933 -3.2959 O.3 1 noname -0.3874 16 C10 4.1521 -2.3799 -2.6647 C.3 1 noname 0.1257 17 N3 2.6681 -0.5390 -1.9279 N.3 1 noname 0.0257 18 O5 4.1238 -2.3064 -4.0825 O.3 1 noname -0.3857 19 C11 1.7197 -1.0956 -1.1544 C.2 1 noname 0.1238 20 C12 2.1636 0.5801 -2.4898 C.2 1 noname -0.0362 21 N4 1.7464 -2.2313 -0.3962 N.2 1 noname -0.2441 22 C13 0.6123 -0.2521 -1.2441 C.2 1 noname 0.0254 23 N5 0.8870 0.7599 -2.0726 N.2 1 noname -0.2172 24 C14 0.6392 -2.5629 0.3360 C.2 1 noname 0.0503 25 C15 -0.5266 -0.5948 -0.4812 C.2 1 noname 0.0729 26 N6 -0.4547 -1.7368 0.2800 N.2 1 noname -0.2575 27 N7 -1.6318 0.1627 -0.4992 N.3 1 noname -0.1031 28 H1 9.4673 0.9026 6.3752 H 1 noname 0.2213 29 H2 7.4659 -2.2824 5.1509 H 1 noname 0.0571 30 H3 9.4527 -3.1506 4.2839 H 1 noname 0.1191 31 H4 10.2295 -1.5831 4.2839 H 1 noname 0.1191 32 H5 6.5551 -0.4730 3.7809 H 1 noname 0.0288 33 H6 8.2963 -0.1702 3.1170 H 1 noname 0.0288 34 H7 8.2902 -2.2892 2.1348 H 1 noname 0.0283 35 H8 6.5490 -2.5920 2.7988 H 1 noname 0.0283 36 H9 5.7860 -0.7333 1.4135 H 1 noname 0.0463 37 H10 8.6118 -0.4709 0.5022 H 1 noname 0.1186 38 H11 7.3215 0.7103 0.5022 H 1 noname 0.1186 39 H12 7.4708 -2.6810 -0.1927 H 1 noname 0.0310 40 H13 5.7296 -2.9838 0.4712 H 1 noname 0.0310 41 H14 6.5672 -0.8578 -1.5227 H 1 noname 0.0632 42 H15 5.6986 -3.7333 -1.8517 H 1 noname 0.0656 43 H16 4.4245 -0.1997 -2.7180 H 1 noname 0.0853 44 H17 6.7135 -3.4694 -3.5997 H 1 noname 0.2106 45 H18 3.3683 -3.1009 -2.4323 H 1 noname 0.0674 46 H19 4.1165 -3.1937 -4.4488 H 1 noname 0.2107 47 H20 2.7026 1.2359 -3.1735 H 1 noname 0.1016 48 H21 0.6287 -3.4639 0.9493 H 1 noname 0.1062 49 H22 -1.5537 1.1697 -0.5059 H 1 noname 0.1258 50 H23 -2.5428 -0.2732 -0.5059 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 11 10 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 16 18 1 19 17 19 1 20 17 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 22 25 2 26 22 23 1 27 24 26 2 28 25 27 1 29 25 26 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 18 46 1 49 20 47 1 50 24 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1