@MOLECULE 102032591 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.6707 6.0475 -0.4014 O.2 1 noname -0.2695 2 O2 3.7923 1.6180 0.5724 O.2 1 noname -0.2914 3 O3 2.2995 -0.9475 0.9009 O.2 1 noname -0.2744 4 N1 1.7070 2.6468 -0.1081 N.3 1 noname -0.0456 5 N2 0.9330 0.4940 -0.1421 N.3 1 noname -0.1226 6 N3 2.8594 5.2714 -0.6628 N.3 1 noname -0.1278 7 C1 -0.6509 2.3011 -0.4387 C.3 1 noname 0.0376 8 C2 0.7716 1.7567 -0.7607 C.3 1 noname 0.0928 9 C3 -0.4253 3.5454 0.4639 C.3 1 noname -0.0150 10 C4 -1.4309 2.7449 -1.7049 C.3 1 noname -0.0050 11 C5 1.1002 3.8289 0.5274 C.3 1 noname 0.0939 12 C6 -1.2059 1.0918 0.2258 C.2 1 noname -0.0223 13 C7 -0.2132 0.0920 0.3463 C.2 1 noname -0.0123 14 C8 -0.6577 3.8569 -2.4166 C.3 1 noname -0.0554 15 C9 -2.8114 3.2637 -1.2977 C.3 1 noname -0.0554 16 C10 -1.5819 1.6295 -2.5870 C.2 1 noname -0.0910 17 C11 1.5046 5.1364 -0.2091 C.2 1 noname 0.1389 18 C12 3.1479 2.3481 -0.2113 C.2 1 noname 0.0286 19 C13 -2.5492 0.8091 0.6456 C.2 1 noname -0.0458 20 C14 2.0847 -0.1869 -0.0675 C.2 1 noname 0.1357 21 C15 -0.4519 -1.2199 0.8389 C.2 1 noname -0.0312 22 C16 3.7025 3.0363 -1.3682 C.2 1 noname 0.0106 23 C17 -2.8226 -0.5046 1.1260 C.2 1 noname -0.0583 24 C18 -1.7936 -1.4966 1.2139 C.2 1 noname -0.0528 25 C19 3.5571 4.4645 -1.5041 C.2 1 noname 0.0182 26 C20 -2.7975 1.2075 -2.9233 C.2 1 noname -0.0964 27 C21 3.0887 -0.0404 -1.1174 C.3 1 noname 0.0101 28 C22 4.4836 2.2788 -2.2792 C.2 1 noname -0.0118 29 C23 4.2325 5.1412 -2.5594 C.2 1 noname -0.0231 30 C24 5.1537 2.9765 -3.3353 C.2 1 noname -0.0486 31 C25 5.0311 4.3957 -3.4782 C.2 1 noname -0.0382 32 H1 0.9962 1.6468 -1.8282 H 1 noname 0.0662 33 H2 -0.9370 4.4053 0.0317 H 1 noname 0.0298 34 H3 -0.6957 3.2845 1.4871 H 1 noname 0.0298 35 H4 1.3903 3.8771 1.5800 H 1 noname 0.0570 36 H5 -1.2055 4.1685 -3.3059 H 1 noname 0.0239 37 H6 -0.5425 4.7070 -1.7442 H 1 noname 0.0239 38 H7 0.3259 3.4872 -2.7066 H 1 noname 0.0239 39 H8 -3.3592 3.5753 -2.1870 H 1 noname 0.0239 40 H9 -3.3623 2.4715 -0.7907 H 1 noname 0.0239 41 H10 -2.6963 4.1138 -0.6254 H 1 noname 0.0239 42 H11 -0.7816 1.1715 -2.9474 H 1 noname 0.0575 43 H12 -3.2791 1.5202 0.6019 H 1 noname 0.0626 44 H13 0.2901 -1.9153 0.9178 H 1 noname 0.0639 45 H14 3.3414 6.0418 -0.3235 H 1 noname 0.1371 46 H15 -3.7717 -0.7433 1.4133 H 1 noname 0.0622 47 H16 -2.0308 -2.4280 1.5553 H 1 noname 0.0623 48 H17 -3.5978 1.6655 -2.5629 H 1 noname 0.0534 49 H18 -2.9021 0.4353 -3.5340 H 1 noname 0.0534 50 H19 3.2747 -1.0096 -1.5800 H 1 noname 0.0324 51 H20 2.7266 0.6586 -1.8713 H 1 noname 0.0324 52 H21 4.0142 0.3393 -0.6846 H 1 noname 0.0324 53 H22 4.5655 1.2665 -2.1845 H 1 noname 0.0631 54 H23 4.1461 6.1527 -2.6583 H 1 noname 0.0639 55 H24 5.7277 2.4535 -3.9967 H 1 noname 0.0622 56 H25 5.5151 4.8748 -4.2375 H 1 noname 0.0623 @BOND 1 1 17 2 2 2 18 2 3 3 20 2 4 4 8 1 5 4 11 1 6 4 18 1 7 5 8 1 8 5 13 1 9 5 20 1 10 6 17 1 11 6 25 1 12 6 45 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 12 1 17 8 32 1 18 9 11 1 19 9 33 1 20 9 34 1 21 10 14 1 22 10 15 1 23 10 16 1 24 11 17 1 25 11 35 1 26 12 13 1 27 12 19 2 28 13 21 2 29 14 36 1 30 14 37 1 31 14 38 1 32 15 39 1 33 15 40 1 34 15 41 1 35 16 26 2 36 16 42 1 37 18 22 1 38 19 23 1 39 19 43 1 40 20 27 1 41 21 24 1 42 21 44 1 43 22 25 1 44 22 28 2 45 23 24 2 46 23 46 1 47 24 47 1 48 25 29 2 49 26 48 1 50 26 49 1 51 27 50 1 52 27 51 1 53 27 52 1 54 28 30 1 55 28 53 1 56 29 31 1 57 29 54 1 58 30 31 2 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1