@MOLECULE 141190 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.1275 6.1804 -1.0019 O.3 1 noname -0.3786 2 C1 4.6662 6.1196 -0.9713 C.3 1 noname 0.0595 3 C2 6.9315 4.9688 -0.9122 C.3 1 noname 0.0595 4 C3 4.0207 4.7023 -1.0368 C.3 1 noname 0.0223 5 C4 6.2553 3.8369 -0.0912 C.3 1 noname 0.0223 6 N1 4.8134 3.5599 -0.4549 N.3 1 noname -0.2932 7 C5 4.6818 2.3462 -1.3002 C.3 1 noname 0.0362 8 C6 5.1864 1.0413 -0.6424 C.3 1 noname 0.0215 9 C7 3.2797 1.6953 -1.4339 C.3 1 noname 0.0215 10 N2 3.9887 0.5241 -1.1305 N.3 1 noname -0.0851 11 C8 3.9239 -0.6344 -1.7515 C.2 1 noname 0.0723 12 N3 4.4953 -0.6236 -2.9860 N.2 1 noname -0.2053 13 C9 3.3781 -1.8002 -1.1763 C.2 1 noname 0.0293 14 C10 4.5570 -1.7151 -3.7400 C.2 1 noname 0.0669 15 N4 3.4413 -2.9131 -1.9623 N.2 1 noname -0.2210 16 N5 5.1190 -1.6753 -4.9671 N.2 1 noname -0.1964 17 C11 3.9932 -2.9162 -3.2174 C.2 1 noname 0.0165 18 C12 5.1416 -2.7936 -5.7524 C.2 1 noname 0.0331 19 C13 4.0049 -4.0708 -4.0101 C.2 1 noname 0.0064 20 C14 5.7321 -2.7013 -7.0388 C.2 1 noname -0.0094 21 C15 4.5710 -4.0114 -5.2882 C.2 1 noname -0.0007 22 C16 5.6910 -1.4432 -7.7442 C.2 1 noname 0.0242 23 C17 6.3635 -3.8686 -7.6179 C.2 1 noname -0.0125 24 C18 6.2912 -1.4266 -9.0203 C.2 1 noname 0.0476 25 C19 6.9534 -3.8318 -8.9071 C.2 1 noname 0.0064 26 N6 6.4160 -0.4364 -9.9056 N.2 1 noname -0.2002 27 C20 6.8934 -2.5821 -9.5673 C.2 1 noname 0.0336 28 C21 7.0672 -0.9280 -10.9721 C.2 1 noname 0.1319 29 O2 7.3676 -2.2360 -10.7856 O.3 1 noname -0.3533 30 N7 7.3769 -0.2229 -12.0686 N.3 1 noname -0.0643 31 H1 4.4078 6.5322 0.0039 H 1 noname 0.0579 32 H2 4.3638 6.6393 -1.8804 H 1 noname 0.0579 33 H3 7.0134 4.6146 -1.9398 H 1 noname 0.0579 34 H4 7.8258 5.2703 -0.3668 H 1 noname 0.0579 35 H5 3.1253 4.7548 -0.4175 H 1 noname 0.0454 36 H6 3.9371 4.4627 -2.0968 H 1 noname 0.0454 37 H7 6.7914 2.9210 -0.3397 H 1 noname 0.0454 38 H8 6.2251 4.1879 0.9403 H 1 noname 0.0454 39 H9 5.1628 2.8121 -2.1602 H 1 noname 0.0494 40 H10 6.0398 0.6070 -1.1632 H 1 noname 0.0452 41 H11 5.1772 1.0851 0.4467 H 1 noname 0.0452 42 H12 2.6061 1.9677 -0.6214 H 1 noname 0.0452 43 H13 2.9158 1.6785 -2.4612 H 1 noname 0.0452 44 H14 2.9331 -1.8388 -0.1820 H 1 noname 0.0873 45 H15 3.5794 -5.0026 -3.6375 H 1 noname 0.0647 46 H16 4.5675 -4.9034 -5.9147 H 1 noname 0.0646 47 H17 5.2278 -0.5467 -7.3321 H 1 noname 0.0653 48 H18 6.3958 -4.8071 -7.0645 H 1 noname 0.0630 49 H19 7.4216 -4.7056 -9.3602 H 1 noname 0.0651 50 H20 6.6518 0.0429 -12.7196 H 1 noname 0.1278 51 H21 8.3353 0.0429 -12.2441 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 2 26 20 23 1 27 22 24 1 28 23 25 2 29 24 26 1 30 24 27 2 31 25 27 1 32 26 28 2 33 27 29 1 34 28 30 1 35 28 29 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 9 43 1 49 13 44 1 50 19 45 1 51 21 46 1 52 22 47 1 53 23 48 1 54 25 49 1 55 30 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1