@MOLECULE 174691 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3783 2.9995 -1.3484 O.2 1 noname -0.2917 2 C1 0.1357 2.6133 -0.2764 C.2 1 noname 0.0449 3 N1 0.2731 3.4211 0.9623 N.3 1 noname -0.0748 4 C2 0.7363 1.2139 -0.0140 C.3 1 noname 0.0799 5 C3 1.6934 3.6647 1.3439 C.3 1 noname 0.0160 6 N2 1.8319 1.1644 0.9701 N.3 1 noname -0.0510 7 C4 2.4773 2.3356 1.5383 C.3 1 noname 0.0196 8 C5 2.2170 -0.0730 1.4272 C.2 1 noname 0.0955 9 N3 2.6665 -0.3336 2.6949 N.2 1 noname -0.2297 10 N4 2.0510 -1.1388 0.6048 N.2 1 noname -0.2363 11 C6 2.8170 -1.5924 3.1765 C.2 1 noname 0.0514 12 C7 2.2097 -2.4200 0.9913 C.2 1 noname 0.0567 13 N5 3.1559 -1.8057 4.4831 N.2 1 noname -0.2040 14 C8 2.5320 -2.7109 2.3372 C.2 1 noname -0.0112 15 N6 2.1030 -3.3108 -0.0078 N.3 1 noname -0.0852 16 C9 3.1975 -3.0519 5.0610 C.2 1 noname 0.0301 17 C10 2.5835 -4.0166 2.9100 C.2 1 noname -0.0134 18 C11 0.8451 -3.9805 -0.3253 C.3 1 noname 0.0365 19 C12 3.2441 -3.4159 -0.9108 C.3 1 noname 0.0284 20 C13 3.5302 -3.1912 6.4033 C.2 1 noname -0.0382 21 C14 2.8984 -4.1932 4.2770 C.2 1 noname -0.0099 22 C15 0.5720 -4.1171 -1.8675 C.3 1 noname 0.0625 23 C16 -0.3133 -3.2286 0.3332 C.3 1 noname -0.0469 24 C17 2.8239 -2.9819 -2.3433 C.3 1 noname 0.0599 25 C18 3.2248 -2.1774 7.3039 C.2 1 noname -0.0113 26 C19 4.1684 -4.3443 6.8451 C.2 1 noname -0.0221 27 O2 1.4483 -3.2925 -2.7295 O.3 1 noname -0.3783 28 C20 3.5576 -2.3168 8.6463 C.2 1 noname -0.0052 29 C21 4.5011 -4.4837 8.1875 C.2 1 noname -0.0188 30 C22 4.1957 -3.4699 9.0881 C.2 1 noname 0.0214 31 C23 3.2368 -1.2519 9.5922 C.3 1 noname 0.0708 32 O3 4.5189 -3.6052 10.3918 O.3 1 noname -0.2736 33 O4 4.4327 -0.7743 10.1907 O.3 1 noname -0.3914 34 C24 3.4430 -4.2204 11.0848 C.3 1 noname 0.0423 35 H1 -0.5156 3.7681 1.4893 H 1 noname 0.1310 36 H2 -0.0587 0.6170 0.4328 H 1 noname 0.0532 37 H3 1.1960 0.8963 -0.9499 H 1 noname 0.0532 38 H4 2.1398 4.1769 0.4916 H 1 noname 0.0446 39 H5 1.6533 4.1568 2.3156 H 1 noname 0.0446 40 H6 3.4075 2.4297 0.9779 H 1 noname 0.0449 41 H7 2.5044 2.1357 2.6095 H 1 noname 0.0449 42 H8 2.3793 -4.8924 2.2941 H 1 noname 0.0632 43 H9 0.9789 -4.9704 0.1110 H 1 noname 0.0492 44 H10 3.9746 -2.6943 -0.5449 H 1 noname 0.0459 45 H11 3.4947 -4.4761 -0.9439 H 1 noname 0.0459 46 H12 2.9102 -5.1900 4.7180 H 1 noname 0.0645 47 H13 0.8125 -5.1448 -2.1400 H 1 noname 0.0582 48 H14 -0.4298 -3.7263 -2.0456 H 1 noname 0.0582 49 H15 -0.2175 -3.2908 1.4172 H 1 noname 0.0247 50 H16 -0.2894 -2.1831 0.0257 H 1 noname 0.0247 51 H17 -1.2585 -3.6762 0.0257 H 1 noname 0.0247 52 H18 2.8663 -1.8929 -2.3635 H 1 noname 0.0580 53 H19 3.4322 -3.5639 -3.0357 H 1 noname 0.0580 54 H20 2.7244 -1.2732 6.9575 H 1 noname 0.0634 55 H21 4.4079 -5.1393 6.1389 H 1 noname 0.0630 56 H22 5.0016 -5.3879 8.5339 H 1 noname 0.0650 57 H23 2.8294 -0.4204 9.0171 H 1 noname 0.0615 58 H24 2.6502 -1.6985 10.3951 H 1 noname 0.0615 59 H25 4.3479 -0.8082 11.1464 H 1 noname 0.2105 60 H26 3.6030 -4.1289 12.1591 H 1 noname 0.0535 61 H27 2.5082 -3.7297 10.8136 H 1 noname 0.0535 62 H28 3.3918 -5.2749 10.8136 H 1 noname 0.0535 @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 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 26 55 1 60 29 56 1 61 31 57 1 62 31 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1