@MOLECULE 125290 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0334 2.9220 -3.5897 O.2 1 noname -0.2773 2 C1 -1.7170 2.0060 -2.8000 C.2 1 noname 0.1268 3 N1 -0.9753 2.2805 -1.7182 N.3 1 noname -0.1451 4 C2 -2.1554 0.6373 -3.0564 C.3 1 noname 0.0098 5 C3 -0.6362 1.2986 -0.8717 C.2 1 noname -0.0443 6 C4 -0.4474 1.5779 0.4768 C.2 1 noname -0.0364 7 C5 -0.4731 0.0009 -1.3422 C.2 1 noname -0.0364 8 C6 -0.0956 0.5594 1.3548 C.2 1 noname -0.0493 9 C7 -0.1213 -1.0176 -0.4641 C.2 1 noname -0.0493 10 C8 0.0675 -0.7383 0.8844 C.2 1 noname -0.0303 11 N2 0.4067 -1.7202 1.7309 N.3 1 noname 0.0056 12 C9 0.5062 -2.8750 1.0585 C.2 1 noname 0.0540 13 N3 1.4010 -3.0238 0.0268 N.2 1 noname -0.2516 14 C10 -0.3163 -4.0002 1.3890 C.2 1 noname 0.0014 15 C11 1.5369 -4.1993 -0.6976 C.2 1 noname 0.0041 16 C12 -1.2484 -3.9059 2.4294 C.2 1 noname 0.0642 17 C13 -0.1759 -5.2238 0.6470 C.2 1 noname -0.0147 18 C14 0.7511 -5.3501 -0.4202 C.2 1 noname -0.0455 19 N4 -1.0156 -3.0738 3.4878 N.2 1 noname -0.2503 20 C15 -2.4515 -4.6397 2.4068 C.2 1 noname 0.0370 21 C16 -1.8858 -2.9239 4.5289 C.2 1 noname 0.0550 22 N5 -2.9882 -5.4748 1.5134 N.2 1 noname -0.2203 23 C17 -3.3065 -4.5076 3.4867 C.2 1 noname 0.1148 24 N6 -3.0367 -3.6575 4.5157 N.2 1 noname -0.2294 25 C18 -1.5937 -2.0050 5.6252 C.3 1 noname 0.0663 26 C19 -4.1479 -5.8873 2.0477 C.2 1 noname -0.0476 27 N7 -4.3471 -5.3157 3.2543 N.3 1 noname 0.0020 28 H1 -0.6720 3.2274 -1.5409 H 1 noname 0.1370 29 H2 -2.3196 0.1248 -2.1085 H 1 noname 0.0324 30 H3 -3.0846 0.6541 -3.6261 H 1 noname 0.0324 31 H4 -1.3895 0.1110 -3.6261 H 1 noname 0.0324 32 H5 -0.5753 2.5956 0.8457 H 1 noname 0.0639 33 H6 -0.6211 -0.2181 -2.3997 H 1 noname 0.0639 34 H7 0.0524 0.7784 2.4123 H 1 noname 0.0639 35 H8 0.0066 -2.0353 -0.8330 H 1 noname 0.0639 36 H9 0.5631 -1.6073 2.7223 H 1 noname 0.1357 37 H10 2.2747 -4.2191 -1.4997 H 1 noname 0.0839 38 H11 -0.7933 -6.0851 0.9024 H 1 noname 0.0631 39 H12 0.8532 -6.2731 -0.9910 H 1 noname 0.0639 40 H13 -1.3545 -2.5749 6.5230 H 1 noname 0.0312 41 H14 -0.7443 -1.3770 5.3564 H 1 noname 0.0312 42 H15 -2.4643 -1.3770 5.8146 H 1 noname 0.0312 43 H16 -4.8319 -6.5881 1.5690 H 1 noname 0.1013 44 H17 -5.1324 -5.4656 3.8714 H 1 noname 0.1552 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 16 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 23 27 1 29 23 24 1 30 26 27 1 31 3 28 1 32 4 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 11 36 1 40 15 37 1 41 17 38 1 42 18 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