@MOLECULE 125263 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3883 2.3989 -1.7213 O.3 1 noname -0.2487 2 C1 -1.2628 1.4868 -0.7339 C.2 1 noname 0.0325 3 C2 -0.8295 1.8797 -2.9191 C.3 1 noname 0.0440 4 N1 -0.1306 1.4898 0.0644 N.2 1 noname -0.2277 5 C3 -2.2851 0.5389 -0.5236 C.2 1 noname 0.0027 6 C4 0.0999 0.5805 1.0822 C.2 1 noname 0.0076 7 C5 -2.0657 -0.3931 0.5193 C.2 1 noname -0.0266 8 C6 -0.8735 -0.4221 1.3218 C.2 1 noname -0.0102 9 N2 -0.6552 -1.3918 2.2786 N.3 1 noname 0.0103 10 C7 -1.5376 -2.4047 2.5375 C.2 1 noname 0.0476 11 N3 -1.8424 -3.2301 1.4738 N.2 1 noname -0.2515 12 C8 -2.3194 -2.4472 3.7395 C.2 1 noname 0.0015 13 C9 -2.9358 -4.0515 1.4614 C.2 1 noname 0.0032 14 C10 -2.0653 -1.5478 4.8179 C.2 1 noname 0.0642 15 C11 -3.4394 -3.3399 3.7233 C.2 1 noname -0.0151 16 C12 -3.7833 -4.1060 2.5871 C.2 1 noname -0.0396 17 N4 -0.7942 -1.0813 5.0469 N.2 1 noname -0.2502 18 C13 -3.0815 -1.0986 5.7083 C.2 1 noname 0.0371 19 C14 -4.9861 -4.9334 2.5787 C.3 1 noname 0.0246 20 C15 -0.4208 -0.2769 6.0934 C.2 1 noname 0.0550 21 N5 -4.4001 -1.3152 5.7646 N.2 1 noname -0.2203 22 C16 -2.6874 -0.3097 6.7806 C.2 1 noname 0.1148 23 C17 -6.1667 -4.1119 2.0570 C.3 1 noname 0.0473 24 N6 -1.3993 0.0873 6.9708 N.2 1 noname -0.2293 25 C18 0.9595 0.1686 6.2600 C.3 1 noname 0.0663 26 C19 -4.8226 -0.6908 6.8821 C.2 1 noname -0.0476 27 N7 -3.7945 -0.0813 7.5076 N.3 1 noname 0.0020 28 O2 -7.3366 -4.9167 2.0489 O.3 1 noname -0.3959 29 H1 -0.8454 0.7903 -2.8850 H 1 noname 0.0535 30 H2 -1.4137 2.2251 -3.7720 H 1 noname 0.0535 31 H3 0.1994 2.2251 -3.0196 H 1 noname 0.0535 32 H4 -3.1904 0.5272 -1.1305 H 1 noname 0.0667 33 H5 1.0134 0.6513 1.6727 H 1 noname 0.0857 34 H6 -2.8518 -1.1228 0.7137 H 1 noname 0.0641 35 H7 0.1973 -1.3584 2.8192 H 1 noname 0.1358 36 H8 -3.1281 -4.6510 0.5716 H 1 noname 0.0842 37 H9 -4.0577 -3.4408 4.6153 H 1 noname 0.0634 38 H10 -4.7965 -5.7306 1.8598 H 1 noname 0.0340 39 H11 -5.1897 -5.1770 3.6214 H 1 noname 0.0340 40 H12 -6.3667 -3.3154 2.7738 H 1 noname 0.0566 41 H13 -5.9735 -3.8690 1.0121 H 1 noname 0.0566 42 H14 1.1914 0.2434 7.3224 H 1 noname 0.0312 43 H15 1.6322 -0.5495 5.7910 H 1 noname 0.0312 44 H16 1.0855 1.1444 5.7910 H 1 noname 0.0312 45 H17 -5.8548 -0.6801 7.2321 H 1 noname 0.1013 46 H18 -3.8445 0.4499 8.3652 H 1 noname 0.1552 47 H19 -7.6045 -5.1010 2.9521 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 3 29 1 33 3 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 13 36 1 40 15 37 1 41 19 38 1 42 19 39 1 43 23 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1