@MOLECULE 111675 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.9236 -4.3987 4.0639 O.2 1 noname -0.2981 2 C1 2.8736 -3.7366 3.9169 C.2 1 noname 0.1353 3 C2 1.5698 -4.4211 3.3834 C.3 1 noname 0.0245 4 C3 2.8412 -2.2125 4.2628 C.3 1 noname 0.0245 5 C4 0.4725 -3.4530 2.8161 C.3 1 noname 0.0112 6 C5 1.4311 -1.5621 4.1556 C.3 1 noname 0.0112 7 N1 0.7538 -2.0360 2.9724 N.3 1 noname -0.1403 8 C6 0.5537 -1.1178 1.9787 C.2 1 noname 0.0602 9 N2 1.6649 -0.7696 1.2491 N.2 1 noname -0.2394 10 C7 -0.6958 -0.4631 1.7582 C.2 1 noname 0.0236 11 C8 1.6542 0.2236 0.3195 C.2 1 noname 0.0416 12 C9 -1.7821 -0.7758 2.4099 C.1 1 noname -0.0096 13 C10 -0.6865 0.5730 0.7912 C.2 1 noname 0.0327 14 N3 0.4704 0.8731 0.1257 N.2 1 noname -0.2635 15 C11 -2.7630 -1.0786 3.0086 C.1 1 noname -0.0258 16 C12 -1.9090 1.3185 0.5060 C.3 1 noname 0.0472 17 C13 -3.8153 -1.4071 3.6535 C.2 1 noname -0.0258 18 C14 -1.9934 2.5333 1.4323 C.3 1 noname -0.0597 19 C15 -3.7936 -2.5465 4.5080 C.2 1 noname 0.0130 20 C16 -5.0057 -0.6256 3.5105 C.2 1 noname -0.0242 21 N4 -4.9536 -2.8583 5.1813 N.2 1 noname -0.2633 22 C17 -6.1946 -0.9732 4.2218 C.2 1 noname -0.0315 23 C18 -6.1242 -2.1204 5.0638 C.2 1 noname 0.0174 24 N5 -7.2088 -2.4947 5.7560 N.3 1 noname -0.1209 25 H1 1.8883 -5.0275 2.5355 H 1 noname 0.0367 26 H2 1.1163 -4.8960 4.2534 H 1 noname 0.0367 27 H3 3.1195 -2.1402 5.3142 H 1 noname 0.0367 28 H4 3.4499 -1.7222 3.5030 H 1 noname 0.0367 29 H5 0.4461 -3.5985 1.7362 H 1 noname 0.0512 30 H6 -0.4285 -3.6094 3.4093 H 1 noname 0.0512 31 H7 0.8318 -1.9201 4.9928 H 1 noname 0.0512 32 H8 1.5660 -0.4917 4.0004 H 1 noname 0.0512 33 H9 2.5505 0.4862 -0.2425 H 1 noname 0.1062 34 H10 -1.8033 1.6888 -0.5137 H 1 noname 0.0329 35 H11 -2.7329 0.6521 0.7612 H 1 noname 0.0329 36 H12 -1.9703 2.2011 2.4702 H 1 noname 0.0234 37 H13 -1.1472 3.1938 1.2433 H 1 noname 0.0234 38 H14 -2.9229 3.0705 1.2433 H 1 noname 0.0234 39 H15 -2.9077 -3.1669 4.6439 H 1 noname 0.0853 40 H16 -5.0067 0.2436 2.8528 H 1 noname 0.0637 41 H17 -7.1113 -0.3911 4.1265 H 1 noname 0.0656 42 H18 -7.9029 -1.8089 6.0169 H 1 noname 0.1257 43 H19 -7.3323 -3.4626 6.0169 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 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 11 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1