@MOLECULE 125261 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3866 2.5137 -1.6158 O.3 1 noname -0.2487 2 C1 -1.2611 1.5713 -0.6573 C.2 1 noname 0.0325 3 C2 -0.8201 2.0354 -2.8269 C.3 1 noname 0.0440 4 N1 -0.1325 1.5543 0.1459 N.2 1 noname -0.2277 5 C3 -2.2798 0.6124 -0.4818 C.2 1 noname 0.0027 6 C4 0.0979 0.6142 1.1354 C.2 1 noname 0.0076 7 C5 -2.0605 -0.3511 0.5320 C.2 1 noname -0.0266 8 C6 -0.8718 -0.4000 1.3386 C.2 1 noname -0.0102 9 N2 -0.6530 -1.3986 2.2652 N.3 1 noname 0.0107 10 C7 -1.5317 -2.4233 2.4878 C.2 1 noname 0.0506 11 N3 -1.8278 -3.2159 1.3970 N.2 1 noname -0.2485 12 C8 -2.3186 -2.5075 3.6843 C.2 1 noname 0.0046 13 C9 -2.9172 -4.0416 1.3536 C.2 1 noname 0.0116 14 C10 -2.0736 -1.6416 4.7918 C.2 1 noname 0.0642 15 C11 -3.4343 -3.4045 3.6346 C.2 1 noname -0.0069 16 C12 -3.7694 -4.1357 2.4731 C.2 1 noname -0.0298 17 N4 -0.8058 -1.1768 5.0412 N.2 1 noname -0.2500 18 C13 -3.0959 -1.2256 5.6913 C.2 1 noname 0.0373 19 C14 -4.8861 -4.9111 2.4357 C.2 1 noname -0.0578 20 C15 -0.4409 -0.4042 6.1144 C.2 1 noname 0.0550 21 N5 -4.4137 -1.4501 5.7347 N.2 1 noname -0.2203 22 C16 -2.7104 -0.4693 6.7899 C.2 1 noname 0.1148 23 C17 -5.9501 -4.5800 3.1617 C.2 1 noname -0.0820 24 N6 -1.4250 -0.0726 6.9985 N.2 1 noname -0.2291 25 C18 0.9365 0.0422 6.3014 C.3 1 noname 0.0663 26 C19 -4.8441 -0.8634 6.8694 C.2 1 noname -0.0476 27 N7 -3.8217 -0.2693 7.5187 N.3 1 noname 0.0020 28 H1 -0.8218 0.9454 -2.8232 H 1 noname 0.0535 29 H2 -1.4079 2.3968 -3.6706 H 1 noname 0.0535 30 H3 0.2044 2.3968 -2.9164 H 1 noname 0.0535 31 H4 -3.1823 0.6158 -1.0930 H 1 noname 0.0667 32 H5 1.0084 0.6704 1.7320 H 1 noname 0.0857 33 H6 -2.8440 -1.0902 0.6995 H 1 noname 0.0641 34 H7 0.1969 -1.3784 2.8105 H 1 noname 0.1358 35 H8 -3.1027 -4.6135 0.4444 H 1 noname 0.0846 36 H9 -4.0560 -3.5365 4.5201 H 1 noname 0.0637 37 H10 -4.9287 -5.8075 1.8172 H 1 noname 0.0623 38 H11 -6.1057 -3.5430 3.4592 H 1 noname 0.0538 39 H12 -6.6666 -5.3457 3.4592 H 1 noname 0.0538 40 H13 1.1541 0.1127 7.3672 H 1 noname 0.0312 41 H14 1.6163 -0.6731 5.8384 H 1 noname 0.0312 42 H15 1.0675 1.0202 5.8384 H 1 noname 0.0312 43 H16 -5.8779 -0.8686 7.2149 H 1 noname 0.1013 44 H17 -3.8780 0.2342 8.3925 H 1 noname 0.1552 @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 2 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 26 27 1 31 3 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 13 35 1 39 15 36 1 40 19 37 1 41 23 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1