@MOLECULE 172252 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 3.6715 -0.7464 9.8880 O.2 1 noname -0.2843 2 C1 3.7283 0.4852 9.6817 C.2 1 noname 0.0426 3 N1 4.8817 1.3153 10.0273 N.3 1 noname -0.0587 4 C2 2.6617 1.2481 9.0750 C.2 1 noname 0.0451 5 C3 5.7782 0.5493 10.8963 C.3 1 noname 0.0172 6 C4 5.0962 2.6398 9.5938 C.3 1 noname -0.0051 7 N2 2.5764 2.6237 9.1204 N.2 1 noname -0.2121 8 C5 1.7629 0.4200 8.3830 C.2 1 noname 0.0165 9 C6 7.1735 1.2444 10.7740 C.3 1 noname -0.0370 10 C7 5.2127 0.3687 12.3568 C.3 1 noname -0.0370 11 C8 1.6051 3.2992 8.4287 C.2 1 noname 0.0231 12 C9 0.7876 1.1363 7.6807 C.2 1 noname -0.0140 13 C10 7.9416 1.5415 12.0960 C.3 1 noname -0.0518 14 C11 5.5578 1.5330 13.3115 C.3 1 noname -0.0518 15 C12 0.6543 2.5590 7.6360 C.2 1 noname 0.0054 16 C13 7.0820 1.8450 13.3666 C.3 1 noname -0.0532 17 C14 -0.4137 3.1473 6.8112 C.2 1 noname -0.0046 18 C15 -1.3779 2.3947 6.0165 C.2 1 noname 0.0151 19 C16 -0.5172 4.5866 6.7894 C.2 1 noname -0.0191 20 C17 -1.4653 1.1066 5.8908 C.1 1 noname -0.0193 21 C18 -2.3840 3.0439 5.2571 C.2 1 noname 0.0208 22 C19 -1.5325 5.1957 6.0209 C.2 1 noname -0.0090 23 C20 -1.5138 -0.0859 5.7973 C.1 1 noname -0.0287 24 N3 -2.3983 4.4092 5.3082 N.2 1 noname -0.2580 25 C21 -3.3527 2.2938 4.4630 C.3 1 noname 0.0382 26 C22 -1.5353 -1.3890 5.7146 C.2 1 noname -0.0258 27 C23 -0.3230 -2.1255 5.8619 C.2 1 noname 0.0129 28 C24 -2.7737 -2.0566 5.4738 C.2 1 noname -0.0244 29 N4 -0.4360 -3.4936 5.7535 N.2 1 noname -0.2633 30 C25 -2.8520 -3.4684 5.3678 C.2 1 noname -0.0315 31 C26 -1.6190 -4.1716 5.5186 C.2 1 noname 0.0172 32 N5 -1.6070 -5.5087 5.4313 N.3 1 noname -0.1209 33 H1 5.8313 -0.4730 10.5218 H 1 noname 0.0472 34 H2 5.2019 3.2929 10.4600 H 1 noname 0.0399 35 H3 6.0047 2.6828 8.9932 H 1 noname 0.0399 36 H4 4.2476 2.9674 8.9932 H 1 noname 0.0399 37 H5 1.8169 -0.6687 8.3903 H 1 noname 0.0647 38 H6 7.8006 0.5326 10.2373 H 1 noname 0.0282 39 H7 6.9673 2.2235 10.3414 H 1 noname 0.0282 40 H8 4.1266 0.3805 12.2661 H 1 noname 0.0282 41 H9 5.7155 -0.5049 12.7717 H 1 noname 0.0282 42 H10 1.5894 4.3863 8.5062 H 1 noname 0.0846 43 H11 0.0710 0.5351 7.1210 H 1 noname 0.0630 44 H12 8.4759 0.6197 12.3258 H 1 noname 0.0267 45 H13 8.4966 2.4590 11.9005 H 1 noname 0.0267 46 H14 5.0824 2.4173 12.8870 H 1 noname 0.0267 47 H15 5.2818 1.1919 14.3093 H 1 noname 0.0267 48 H16 7.4745 1.1821 14.1377 H 1 noname 0.0266 49 H17 7.1408 2.9258 13.4955 H 1 noname 0.0266 50 H18 0.1722 5.2143 7.3541 H 1 noname 0.0645 51 H19 -1.6486 6.2786 5.9775 H 1 noname 0.0839 52 H20 -4.0357 1.7649 5.1278 H 1 noname 0.0296 53 H21 -3.9177 2.9819 3.8342 H 1 noname 0.0296 54 H22 -2.8279 1.5745 3.8342 H 1 noname 0.0296 55 H23 0.6464 -1.6635 6.0488 H 1 noname 0.0853 56 H24 -3.6868 -1.4708 5.3678 H 1 noname 0.0637 57 H25 -3.7970 -3.9791 5.1826 H 1 noname 0.0656 58 H26 -2.4772 -6.0205 5.3984 H 1 noname 0.1257 59 H27 -0.7279 -6.0048 5.3984 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 1 14 11 15 2 15 12 15 1 16 13 16 1 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 22 2 24 20 23 3 25 21 24 2 26 21 25 1 27 22 24 1 28 23 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 14 47 1 51 16 48 1 52 16 49 1 53 19 50 1 54 22 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 28 56 1 60 30 57 1 61 32 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1