@MOLECULE 50315460 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.7501 -1.5666 -0.1935 O.2 1 noname -0.2792 2 C1 1.2821 -0.4137 -0.3128 C.2 1 noname 0.1082 3 C2 0.2068 0.2587 0.3899 C.2 1 noname 0.0287 4 C3 1.6392 0.6691 -1.1917 C.2 1 noname 0.0598 5 C4 -0.5731 -0.2005 1.4876 C.2 1 noname 0.0574 6 C5 -0.0106 1.5192 -0.2030 C.2 1 noname 0.0608 7 O2 0.8501 1.7599 -1.2011 O.3 1 noname -0.1810 8 C6 2.7608 0.5895 -1.9183 C.2 1 noname 0.0246 9 O3 -0.3476 -1.3977 2.0693 O.3 1 noname -0.2747 10 C7 -1.6082 0.6743 1.9409 C.2 1 noname 0.0003 11 C8 -1.0429 2.3973 0.2309 C.2 1 noname 0.0030 12 C9 3.3663 1.5861 -2.6503 C.2 1 noname -0.0360 13 C10 -1.8430 1.9436 1.3204 C.2 1 noname 0.0353 14 C11 4.4764 1.4779 -3.4888 C.2 1 noname -0.0214 15 C12 3.0854 2.9393 -2.5336 C.2 1 noname -0.0902 16 O4 -2.8431 2.7271 1.7768 O.3 1 noname -0.2805 17 C13 4.8779 2.7900 -3.8438 C.2 1 noname -0.0974 18 C14 5.1980 0.3290 -3.9139 C.2 1 noname -0.0033 19 N1 3.9837 3.6152 -3.2437 N.3 1 noname -0.0632 20 C15 1.9908 3.5219 -1.7629 C.3 1 noname 0.0109 21 C16 6.0476 3.0328 -4.6315 C.2 1 noname -0.0334 22 C17 6.3645 0.5579 -4.6996 C.2 1 noname 0.0096 23 C18 3.8850 5.0078 -3.1761 C.3 1 noname -0.0532 24 C19 6.7861 1.8835 -5.0454 C.2 1 noname -0.0157 25 O5 7.0889 -0.4976 -5.1279 O.3 1 noname -0.2765 26 C20 3.1793 5.5809 -4.4161 C.3 1 noname 0.0145 27 C21 8.0827 -0.8122 -4.1637 C.3 1 noname 0.0423 28 N2 3.4296 7.0002 -4.5547 N.3 1 noname -0.2991 29 C22 2.3790 7.5741 -5.4442 C.3 1 noname 0.0111 30 C23 4.8882 7.2812 -4.8164 C.3 1 noname 0.0111 31 C24 2.9091 8.7381 -6.3370 C.3 1 noname 0.0111 32 C25 5.1904 7.5031 -6.3150 C.3 1 noname 0.0111 33 N3 4.2821 8.5180 -6.9153 N.3 1 noname -0.3006 34 C26 4.1730 8.2839 -8.3543 C.3 1 noname 0.0005 35 C27 3.5276 9.5001 -9.0215 C.3 1 noname -0.0170 36 C28 3.4134 9.2551 -10.5274 C.3 1 noname 0.0444 37 O6 2.8144 10.3839 -11.1466 O.3 1 noname -0.3962 38 H1 3.2321 -0.3934 -1.9133 H 1 noname 0.0658 39 H2 -0.3664 -1.2982 3.0240 H 1 noname 0.2182 40 H3 -2.2330 0.3664 2.7793 H 1 noname 0.0677 41 H4 -1.2113 3.3635 -0.2448 H 1 noname 0.0678 42 H5 -2.8393 2.7241 2.7368 H 1 noname 0.2181 43 H6 4.8729 -0.6775 -3.6505 H 1 noname 0.0657 44 H7 2.1973 3.4121 -0.6983 H 1 noname 0.0293 45 H8 1.8971 4.5800 -2.0075 H 1 noname 0.0293 46 H9 1.0608 3.0087 -2.0075 H 1 noname 0.0293 47 H10 6.3601 4.0414 -4.9023 H 1 noname 0.0643 48 H11 3.2516 5.1969 -2.3094 H 1 noname 0.0486 49 H12 4.9174 5.3574 -3.1833 H 1 noname 0.0486 50 H13 7.6907 2.0209 -5.6377 H 1 noname 0.0650 51 H14 3.6352 5.1216 -5.2932 H 1 noname 0.0447 52 H15 2.1055 5.4932 -4.2510 H 1 noname 0.0447 53 H16 7.6717 -0.6821 -3.1625 H 1 noname 0.0535 54 H17 8.4010 -1.8465 -4.2941 H 1 noname 0.0535 55 H18 8.9383 -0.1496 -4.2941 H 1 noname 0.0535 56 H19 2.0989 6.7626 -6.1159 H 1 noname 0.0443 57 H20 1.6380 8.0043 -4.7705 H 1 noname 0.0443 58 H21 5.1008 8.2247 -4.3138 H 1 noname 0.0443 59 H22 5.4194 6.3757 -4.5233 H 1 noname 0.0443 60 H23 2.2456 8.7879 -7.2004 H 1 noname 0.0443 61 H24 3.0160 9.6022 -5.6813 H 1 noname 0.0443 62 H25 6.1910 7.9310 -6.3777 H 1 noname 0.0443 63 H26 4.9646 6.5677 -6.8270 H 1 noname 0.0443 64 H27 5.1954 8.2096 -8.7248 H 1 noname 0.0431 65 H28 3.4888 7.4434 -8.4707 H 1 noname 0.0431 66 H29 2.5104 9.5678 -8.6357 H 1 noname 0.0303 67 H30 4.2171 10.3340 -8.8897 H 1 noname 0.0303 68 H31 4.4217 9.1992 -10.9378 H 1 noname 0.0563 69 H32 2.7150 8.4329 -10.6837 H 1 noname 0.0563 70 H33 2.4945 10.9869 -10.4716 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 16 42 1 47 18 43 1 48 20 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1