@MOLECULE 50394859 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.9853 -2.5632 -5.4790 O.3 1 noname -0.2487 2 C1 1.1088 -2.5836 -4.1348 C.2 1 noname 0.0325 3 C2 0.8869 -1.2187 -5.9249 C.3 1 noname 0.0440 4 N1 2.3634 -2.5426 -3.5670 N.2 1 noname -0.2277 5 C3 -0.0626 -2.6473 -3.3211 C.2 1 noname 0.0027 6 C4 2.6007 -2.5444 -2.2112 C.2 1 noname 0.0076 7 C5 0.1695 -2.6556 -1.9321 C.2 1 noname -0.0266 8 C6 1.4785 -2.5833 -1.3307 C.2 1 noname -0.0102 9 N2 1.6702 -2.5484 0.0163 N.3 1 noname 0.0077 10 C7 0.6134 -2.5434 0.8707 C.2 1 noname 0.0290 11 N3 -0.2868 -1.5114 0.7104 N.2 1 noname -0.2494 12 C8 0.3288 -3.6773 1.6842 C.2 1 noname 0.0086 13 C9 -1.5254 -1.5286 1.2813 C.2 1 noname 0.0020 14 C10 1.1619 -4.8045 1.9432 C.2 1 noname 0.0828 15 C11 -0.9583 -3.6787 2.2369 C.2 1 noname -0.0099 16 C12 -1.9041 -2.6396 2.0838 C.2 1 noname -0.0148 17 N4 0.7643 -5.7855 2.8331 N.2 1 noname -0.2170 18 N5 2.3780 -4.9226 1.3287 N.2 1 noname -0.2384 19 N6 -3.0887 -2.7667 2.7776 N.3 1 noname -0.1282 20 C13 1.5640 -6.8388 3.1258 C.2 1 noname 0.0965 21 C14 3.1972 -5.9740 1.6070 C.2 1 noname 0.0687 22 C15 -4.3511 -2.7704 2.0493 C.3 1 noname 0.0160 23 C16 -3.0625 -3.0307 4.2217 C.3 1 noname 0.0160 24 N7 2.7774 -6.9115 2.5085 N.2 1 noname -0.2272 25 N8 1.1744 -7.7807 3.9957 N.3 1 noname -0.0771 26 C17 4.4979 -6.0975 0.9554 C.3 1 noname 0.0696 27 C18 -5.4323 -3.6948 2.6877 C.3 1 noname 0.0112 28 C19 -3.6462 -4.4584 4.4299 C.3 1 noname 0.0112 29 N9 -4.8516 -4.7520 3.5818 N.3 1 noname -0.3037 30 C20 -5.9092 -5.3182 4.4174 C.3 1 noname -0.0132 31 H1 0.8382 -0.5527 -5.0634 H 1 noname 0.0535 32 H2 1.7611 -0.9706 -6.5269 H 1 noname 0.0535 33 H3 -0.0141 -1.1005 -6.5269 H 1 noname 0.0535 34 H4 -1.0705 -2.6871 -3.7343 H 1 noname 0.0667 35 H5 3.6293 -2.5164 -1.8516 H 1 noname 0.0857 36 H6 -0.7087 -2.7214 -1.2898 H 1 noname 0.0641 37 H7 2.6094 -2.5259 0.3868 H 1 noname 0.1358 38 H8 -2.1900 -0.6833 1.1023 H 1 noname 0.0857 39 H9 -1.2438 -4.5493 2.8274 H 1 noname 0.0648 40 H10 -4.7165 -1.7463 2.1265 H 1 noname 0.0448 41 H11 -4.1047 -3.1890 1.0735 H 1 noname 0.0448 42 H12 -2.0121 -3.0452 4.5125 H 1 noname 0.0448 43 H13 -3.7444 -2.3130 4.6777 H 1 noname 0.0448 44 H14 0.2193 -7.8013 4.3235 H 1 noname 0.1273 45 H15 1.8359 -8.4699 4.3235 H 1 noname 0.1273 46 H16 5.2782 -6.1715 1.7129 H 1 noname 0.0312 47 H17 4.5092 -6.9925 0.3334 H 1 noname 0.0312 48 H18 4.6774 -5.2205 0.3334 H 1 noname 0.0312 49 H19 -6.0358 -3.0654 3.3417 H 1 noname 0.0443 50 H20 -5.9028 -4.2384 1.8684 H 1 noname 0.0443 51 H21 -2.8819 -5.1577 4.0908 H 1 noname 0.0443 52 H22 -4.0045 -4.4993 5.4585 H 1 noname 0.0443 53 H23 -5.6542 -5.1817 5.4684 H 1 noname 0.0394 54 H24 -6.8511 -4.8130 4.2035 H 1 noname 0.0394 55 H25 -6.0109 -6.3822 4.2035 H 1 noname 0.0394 @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 2 23 19 22 1 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 13 38 1 42 15 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1