@MOLECULE 111678 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.9650 -4.4657 3.8900 O.2 1 noname -0.2981 2 C1 2.9052 -3.8082 3.8055 C.2 1 noname 0.1353 3 C2 1.6027 -4.4684 3.2394 C.3 1 noname 0.0245 4 C3 2.8592 -2.3142 4.2632 C.3 1 noname 0.0245 5 C4 0.4863 -3.4756 2.7590 C.3 1 noname 0.0112 6 C5 1.4400 -1.6761 4.2221 C.3 1 noname 0.0112 7 N1 0.7525 -2.0704 3.0158 N.3 1 noname -0.1403 8 C6 0.5280 -1.0843 2.0951 C.2 1 noname 0.0598 9 N2 1.6250 -0.6689 1.3792 N.2 1 noname -0.2402 10 C7 -0.7321 -0.4314 1.9392 C.2 1 noname 0.0220 11 C8 1.5898 0.3898 0.5257 C.2 1 noname 0.0413 12 C9 -1.8057 -0.8052 2.5797 C.1 1 noname -0.0100 13 C10 -0.7484 0.6731 1.0513 C.2 1 noname 0.0314 14 N3 0.3958 1.0364 0.3952 N.2 1 noname -0.2651 15 C11 -2.7747 -1.1641 3.1667 C.1 1 noname -0.0259 16 C12 -1.9835 1.4217 0.8373 C.3 1 noname 0.0414 17 C13 -3.8142 -1.5527 3.7989 C.2 1 noname -0.0258 18 C14 -3.7672 -2.7516 4.5667 C.2 1 noname 0.0130 19 C15 -5.0157 -0.7784 3.7289 C.2 1 noname -0.0242 20 N4 -4.9142 -3.1271 5.2297 N.2 1 noname -0.2633 21 C16 -6.1906 -1.1927 4.4275 C.2 1 noname -0.0315 22 C17 -6.0951 -2.3978 5.1817 C.2 1 noname 0.0174 23 N5 -7.1656 -2.8361 5.8580 N.3 1 noname -0.1209 24 H1 1.9169 -5.0067 2.3452 H 1 noname 0.0367 25 H2 1.1667 -5.0119 4.0776 H 1 noname 0.0367 26 H3 3.1508 -2.3159 5.3135 H 1 noname 0.0367 27 H4 3.4516 -1.7615 3.5341 H 1 noname 0.0367 28 H5 0.4470 -3.5415 1.6717 H 1 noname 0.0512 29 H6 -0.4047 -3.6869 3.3503 H 1 noname 0.0512 30 H7 0.8565 -2.1025 5.0380 H 1 noname 0.0512 31 H8 1.5600 -0.5955 4.1445 H 1 noname 0.0512 32 H9 2.4752 0.7046 -0.0267 H 1 noname 0.1062 33 H10 -2.4197 1.6860 1.8006 H 1 noname 0.0296 34 H11 -1.7652 2.3300 0.2757 H 1 noname 0.0296 35 H12 -2.6877 0.8078 0.2757 H 1 noname 0.0296 36 H13 -2.8722 -3.3687 4.6452 H 1 noname 0.0853 37 H14 -5.0361 0.1368 3.1372 H 1 noname 0.0637 38 H15 -7.1154 -0.6172 4.3870 H 1 noname 0.0656 39 H16 -7.9005 -2.1918 6.1128 H 1 noname 0.1257 40 H17 -7.2377 -3.8108 6.1128 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 3 16 13 16 1 17 13 14 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 11 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 21 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1