@MOLECULE 136436 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.5541 -10.5915 1.3984 O.2 1 noname -0.2701 2 C1 0.8099 -9.6016 1.2287 C.2 1 noname 0.0536 3 N1 -0.3860 -9.2171 1.8895 N.3 1 noname -0.0943 4 N2 0.9049 -8.4884 0.2912 N.3 1 noname -0.0440 5 C2 -0.4897 -9.3638 3.2696 C.2 1 noname 0.0793 6 C3 -1.2683 -8.6120 0.9013 C.3 1 noname 0.0405 7 C4 -0.3554 -7.8752 -0.0566 C.3 1 noname 0.0240 8 C5 2.0911 -7.6926 0.0620 C.3 1 noname 0.0199 9 N3 0.3035 -10.3116 3.8899 N.2 1 noname -0.1934 10 C6 -1.3469 -8.5702 4.0862 C.2 1 noname 0.0195 11 C7 -2.3286 -7.5595 1.2656 C.3 1 noname -0.0292 12 C8 2.5492 -6.7226 1.1730 C.3 1 noname 0.0117 13 C9 0.2870 -10.4925 5.2339 C.2 1 noname 0.0193 14 C10 -1.3586 -8.7747 5.4842 C.2 1 noname -0.0355 15 C11 -3.0792 -7.1333 0.0023 C.3 1 noname -0.0612 16 C12 -1.6445 -6.3406 1.8880 C.3 1 noname -0.0612 17 N4 3.9064 -6.2379 0.9527 N.3 1 noname -0.2994 18 N5 -0.5304 -9.7364 5.9932 N.3 1 noname -0.0601 19 C13 1.0152 -11.3630 6.0535 C.2 1 noname 0.0611 20 C14 4.1355 -5.0337 1.7941 C.3 1 noname 0.0111 21 C15 4.9250 -7.3349 0.9199 C.3 1 noname 0.0111 22 N6 -0.3934 -10.0692 7.2344 N.2 1 noname -0.2973 23 C16 2.0211 -12.3077 5.6694 C.2 1 noname -0.0157 24 C17 0.5241 -11.0523 7.3323 C.2 1 noname 0.0443 25 C18 5.6183 -4.9226 2.3183 C.3 1 noname 0.0108 26 C19 5.6833 -7.4819 2.2666 C.3 1 noname 0.0108 27 C20 2.6775 -13.1236 6.6605 C.2 1 noname -0.0226 28 C21 2.3709 -12.4062 4.2793 C.2 1 noname -0.0226 29 N7 6.2836 -6.2075 2.7422 N.3 1 noname -0.3037 30 C22 3.6468 -14.0755 6.2547 C.2 1 noname -0.0105 31 C23 3.3369 -13.3450 3.8607 C.2 1 noname -0.0105 32 C24 6.4009 -6.2379 4.1992 C.3 1 noname -0.0132 33 C25 3.9279 -14.1897 4.8521 C.2 1 noname -0.0068 34 C26 4.6790 -15.2830 4.3700 C.2 1 noname 0.0894 35 N8 5.2048 -15.4076 3.1367 N.2 1 noname -0.2830 36 N9 4.8408 -16.4489 5.0144 N.2 1 noname -0.1855 37 N10 5.6296 -16.6169 3.0017 N.3 1 noname -0.0100 38 C27 5.4164 -17.2861 4.1441 C.2 1 noname -0.0112 39 H1 -1.8214 -9.5031 0.6045 H 1 noname 0.0493 40 H2 -0.3096 -6.8225 0.2223 H 1 noname 0.0452 41 H3 -0.5995 -8.1575 -1.0808 H 1 noname 0.0452 42 H4 2.8808 -8.4375 -0.0363 H 1 noname 0.0449 43 H5 1.8186 -7.0714 -0.7911 H 1 noname 0.0449 44 H6 -1.9907 -7.8103 3.6434 H 1 noname 0.0670 45 H7 -3.0353 -7.9808 1.9805 H 1 noname 0.0314 46 H8 1.9168 -5.8370 1.1101 H 1 noname 0.0444 47 H9 2.5976 -7.2930 2.1006 H 1 noname 0.0444 48 H10 -1.9950 -8.2010 6.1580 H 1 noname 0.0815 49 H11 -3.4037 -8.0191 -0.5438 H 1 noname 0.0234 50 H12 -3.9494 -6.5386 0.2800 H 1 noname 0.0234 51 H13 -2.4192 -6.5386 -0.6292 H 1 noname 0.0234 52 H14 -1.6866 -6.4157 2.9746 H 1 noname 0.0234 53 H15 -0.6036 -6.3045 1.5664 H 1 noname 0.0234 54 H16 -2.1558 -5.4333 1.5664 H 1 noname 0.0234 55 H17 3.9672 -4.1887 1.1264 H 1 noname 0.0443 56 H18 3.4967 -5.1749 2.6660 H 1 noname 0.0443 57 H19 4.3572 -8.2542 0.7762 H 1 noname 0.0443 58 H20 5.6601 -7.0266 0.1766 H 1 noname 0.0443 59 H21 0.8163 -11.5130 8.2759 H 1 noname 0.0864 60 H22 6.2133 -4.5775 1.4728 H 1 noname 0.0443 61 H23 5.5730 -4.3289 3.2314 H 1 noname 0.0443 62 H24 4.9402 -7.7454 3.0192 H 1 noname 0.0443 63 H25 6.5293 -8.1437 2.0809 H 1 noname 0.0443 64 H26 2.4402 -13.0206 7.7194 H 1 noname 0.0629 65 H27 1.8994 -11.7633 3.5361 H 1 noname 0.0629 66 H28 4.1562 -14.6955 6.9924 H 1 noname 0.0630 67 H29 3.6165 -13.4152 2.8095 H 1 noname 0.0630 68 H30 6.4283 -7.2729 4.5399 H 1 noname 0.0394 69 H31 7.3180 -5.7318 4.5005 H 1 noname 0.0394 70 H32 5.5438 -5.7318 4.6434 H 1 noname 0.0394 71 H33 6.0516 -16.9743 2.1565 H 1 noname 0.1766 72 H34 5.6676 -18.3299 4.3327 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 13 19 2 20 14 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 24 2 29 23 27 2 30 23 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 29 32 1 36 30 33 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 38 1 44 6 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 10 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 14 48 1 54 15 49 1 55 15 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 16 54 1 60 20 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 24 59 1 65 25 60 1 66 25 61 1 67 26 62 1 68 26 63 1 69 27 64 1 70 28 65 1 71 30 66 1 72 31 67 1 73 32 68 1 74 32 69 1 75 32 70 1 76 37 71 1 77 38 72 1 @SUBSTRUCTURE 1 noname 1