@MOLECULE 127350 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7199 3.4773 -3.7624 O.2 1 noname -0.2481 2 C1 0.4345 3.0708 -3.5082 C.2 1 noname 0.1386 3 N1 0.7703 1.7447 -3.4559 N.3 1 noname -0.0926 4 N2 1.4763 3.8987 -3.2575 N.3 1 noname -0.1007 5 C2 -0.0556 0.6301 -3.6837 C.2 1 noname -0.0155 6 C3 2.1086 1.7729 -3.1817 C.2 1 noname 0.0686 7 C4 2.5291 3.1011 -3.0309 C.2 1 noname 0.0569 8 C5 1.4573 5.3084 -3.2387 C.3 1 noname 0.0008 9 C6 -1.0862 0.6403 -4.7005 C.2 1 noname -0.0237 10 C7 0.1485 -0.5934 -2.9364 C.2 1 noname -0.0237 11 C8 3.1174 0.7672 -3.1338 C.2 1 noname 0.0570 12 C9 3.8514 3.4716 -2.6956 C.2 1 noname 0.0390 13 C10 -1.8516 -0.5306 -5.0099 C.2 1 noname -0.0413 14 C11 -0.5760 -1.7867 -3.2452 C.2 1 noname -0.0413 15 N3 2.9562 -0.4435 -3.6864 N.2 1 noname -0.2158 16 C12 4.4337 1.1199 -2.6890 C.2 1 noname 0.0289 17 N4 4.7391 2.4423 -2.4837 N.2 1 noname -0.2278 18 C13 -1.5607 -1.7283 -4.2810 C.2 1 noname -0.0392 19 C14 3.9285 -1.3905 -3.7805 C.2 1 noname 0.0261 20 C15 5.4514 0.1262 -2.6006 C.2 1 noname 0.0051 21 C16 -2.3014 -2.9428 -4.6094 C.3 1 noname 0.0766 22 C17 3.6337 -2.4582 -4.7008 C.2 1 noname -0.0085 23 C18 5.1874 -1.1572 -3.1307 C.2 1 noname -0.0015 24 C19 -1.6376 -3.6313 -5.5791 C.1 1 noname 0.0683 25 C20 -3.6966 -2.5686 -5.1138 C.3 1 noname -0.0426 26 C21 -2.4283 -3.8164 -3.3597 C.3 1 noname -0.0426 27 C22 2.6809 -2.3021 -5.7692 C.2 1 noname 0.0185 28 C23 4.3437 -3.7068 -4.6794 C.2 1 noname -0.0196 29 N5 -1.0780 -4.2116 -6.3965 N.1 1 noname -0.1923 30 N6 2.5008 -3.3153 -6.6881 N.2 1 noname -0.2564 31 C24 4.1665 -4.7558 -5.6264 C.2 1 noname -0.0272 32 C25 3.2055 -4.5032 -6.6405 C.2 1 noname 0.0048 33 C26 2.9560 -5.5217 -7.6563 C.3 1 noname 0.0320 34 H1 1.4526 5.6580 -2.2063 H 1 noname 0.0404 35 H2 2.3422 5.6905 -3.7476 H 1 noname 0.0404 36 H3 0.5624 5.6666 -3.7476 H 1 noname 0.0404 37 H4 -1.2923 1.5586 -5.2505 H 1 noname 0.0639 38 H5 0.8681 -0.6169 -2.1181 H 1 noname 0.0639 39 H6 4.1735 4.5089 -2.6043 H 1 noname 0.0857 40 H7 -2.6289 -0.5110 -5.7738 H 1 noname 0.0626 41 H8 -0.3832 -2.7143 -2.7064 H 1 noname 0.0626 42 H9 6.4134 0.3437 -2.1366 H 1 noname 0.0646 43 H10 5.9344 -1.9458 -3.0407 H 1 noname 0.0646 44 H11 -4.3551 -2.3920 -4.2634 H 1 noname 0.0250 45 H12 -3.6337 -1.6641 -5.7187 H 1 noname 0.0250 46 H13 -4.0948 -3.3832 -5.7187 H 1 noname 0.0250 47 H14 -2.3992 -4.8676 -3.6467 H 1 noname 0.0250 48 H15 -1.6027 -3.6020 -2.6812 H 1 noname 0.0250 49 H16 -3.3735 -3.6020 -2.8610 H 1 noname 0.0250 50 H17 2.0834 -1.3978 -5.8849 H 1 noname 0.0846 51 H18 5.0717 -3.8707 -3.8849 H 1 noname 0.0630 52 H19 4.7282 -5.6886 -5.5782 H 1 noname 0.0641 53 H20 2.7238 -6.4697 -7.1710 H 1 noname 0.0295 54 H21 2.1146 -5.2162 -8.2782 H 1 noname 0.0295 55 H22 3.8434 -5.6396 -8.2782 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 17 1 23 18 21 1 24 19 22 1 25 19 23 2 26 20 23 1 27 21 24 1 28 21 25 1 29 21 26 1 30 22 27 2 31 22 28 1 32 24 29 3 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 12 39 1 44 13 40 1 45 14 41 1 46 20 42 1 47 23 43 1 48 25 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 31 52 1 57 33 53 1 58 33 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1