@MOLECULE 50093079 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.7874 5.3301 -1.8823 O.2 1 noname -0.2693 2 C1 0.8223 4.6241 -1.5180 C.2 1 noname 0.1441 3 N1 0.7080 4.0847 -0.1869 N.3 1 noname -0.1026 4 C2 -0.3558 4.2542 -2.4634 C.3 1 noname 0.0789 5 C3 -0.3818 3.4275 0.3167 C.2 1 noname 0.0502 6 N2 -1.4576 3.5768 -1.8255 N.3 1 noname -0.0736 7 N3 -0.4248 3.0196 1.6121 N.2 1 noname -0.2160 8 C4 -1.4984 3.2046 -0.5179 C.2 1 noname 0.0810 9 C5 -1.8793 2.5011 -2.6337 C.3 1 noname 0.0287 10 C6 -1.5118 2.4464 2.1791 C.2 1 noname 0.0094 11 N4 -2.5911 2.6334 0.0714 N.2 1 noname -0.2321 12 C7 -2.3275 3.0324 -3.9967 C.3 1 noname 0.0595 13 C8 -2.6842 2.2579 1.3959 C.2 1 noname 0.0403 14 O2 -2.7522 1.9490 -4.8106 O.3 1 noname -0.3832 15 C9 -3.9120 1.7255 1.9352 C.2 1 noname 0.0078 16 C10 -3.1682 2.4421 -6.0756 C.3 1 noname 0.0356 17 C11 -5.0121 1.5493 1.0487 C.2 1 noname 0.0344 18 C12 -4.0694 1.3187 3.3142 C.2 1 noname -0.0060 19 N5 -6.1714 1.0397 1.5613 N.2 1 noname -0.2207 20 C13 -4.9047 1.9022 -0.3640 C.3 1 noname 0.0386 21 C14 -5.2825 0.8055 3.8339 C.2 1 noname 0.0060 22 C15 -6.3192 0.7025 2.8777 C.2 1 noname 0.0428 23 C16 -7.6506 0.4207 3.1511 C.2 1 noname 0.1001 24 N6 -8.4374 -0.3554 2.3952 N.2 1 noname -0.2602 25 N7 -8.3950 1.0257 4.0826 N.2 1 noname -0.1799 26 N8 -9.6357 -0.2849 2.8592 N.3 1 noname 0.0009 27 C17 -9.6403 0.5713 3.9057 C.2 1 noname -0.0083 28 H1 1.4750 4.1773 0.4636 H 1 noname 0.1388 29 H2 -0.7884 5.1903 -2.8165 H 1 noname 0.0531 30 H3 0.0252 3.5257 -3.1791 H 1 noname 0.0531 31 H4 -0.9911 1.8874 -2.7836 H 1 noname 0.0459 32 H5 -2.7505 2.0846 -2.1281 H 1 noname 0.0459 33 H6 -1.4456 2.1482 3.2254 H 1 noname 0.0863 34 H7 -3.2148 3.6469 -3.8444 H 1 noname 0.0579 35 H8 -1.4553 3.4497 -4.4999 H 1 noname 0.0579 36 H9 -3.3861 1.6046 -6.7383 H 1 noname 0.0529 37 H10 -4.0644 3.0501 -5.9518 H 1 noname 0.0529 38 H11 -2.3735 3.0501 -6.5078 H 1 noname 0.0529 39 H12 -3.2266 1.4038 4.0002 H 1 noname 0.0631 40 H13 -4.8592 0.9928 -0.9632 H 1 noname 0.0296 41 H14 -5.7748 2.4886 -0.6592 H 1 noname 0.0296 42 H15 -4.0000 2.4886 -0.5242 H 1 noname 0.0296 43 H16 -5.4073 0.5154 4.8772 H 1 noname 0.0646 44 H17 -10.4170 -0.7991 2.4780 H 1 noname 0.1766 45 H18 -10.5054 0.8495 4.5077 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 27 1 31 3 28 1 32 4 29 1 33 4 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 16 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 26 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1