@MOLECULE DB04088 84 86 1 SMALL USER_CHARGES @ATOM 1 O1 0.4844 0.8725 3.1309 O.2 1 noname -0.2530 2 C1 0.6829 0.2899 2.0429 C.2 1 noname 0.1067 3 O2 0.8967 -1.0427 2.1396 O.3 1 noname -0.2063 4 C2 0.6922 0.9784 0.7970 C.2 1 noname 0.0435 5 C3 1.5045 -1.5815 3.3044 C.3 1 noname 0.0457 6 C4 1.5171 0.5284 -0.2959 C.2 1 noname 0.0553 7 C5 -0.1124 2.1487 0.5882 C.2 1 noname 0.0542 8 O3 2.3410 -0.5539 -0.2116 O.3 1 noname -0.2638 9 C6 1.4826 1.2073 -1.5498 C.2 1 noname -0.0280 10 O4 -0.9332 2.6568 1.5299 O.3 1 noname -0.2747 11 C7 -0.1049 2.8273 -0.6573 C.2 1 noname -0.0290 12 C8 3.5798 -0.1823 0.4014 C.3 1 noname 0.0535 13 C9 0.6849 2.3558 -1.7260 C.2 1 noname -0.0211 14 C10 4.4399 -1.4096 0.5996 C.3 1 noname -0.0273 15 C11 5.7592 -0.8815 1.1284 C.3 1 noname -0.0312 16 C12 6.5160 -2.1828 1.2392 C.3 1 noname 0.0417 17 N1 7.7626 -1.9843 1.7309 N.2 1 noname -0.2225 18 C13 8.5979 -2.9125 1.9931 C.2 1 noname 0.0302 19 O5 8.3619 -4.2217 1.7687 O.3 1 noname -0.2587 20 C14 9.8047 -2.3955 2.5365 C.3 1 noname 0.1225 21 N2 9.6190 -1.6477 3.7099 N.2 1 noname -0.1750 22 C15 10.8906 -3.4814 2.7131 C.3 1 noname 0.0027 23 C16 9.6430 -0.3610 3.7679 C.2 1 noname 0.0346 24 C17 12.2185 -3.0530 3.1934 C.2 1 noname -0.0472 25 O6 9.5846 0.2124 4.9522 O.3 1 noname -0.2133 26 O7 9.7803 0.4415 2.7164 O.3 1 noname -0.2266 27 C18 13.0194 -4.1143 3.7197 C.2 1 noname -0.0465 28 C19 12.6389 -1.6855 3.2172 C.2 1 noname -0.0465 29 C20 8.2275 0.4470 5.2981 C.3 1 noname 0.0750 30 C21 14.2758 -3.7768 4.3017 C.2 1 noname -0.0258 31 C22 13.8860 -1.3781 3.7920 C.2 1 noname -0.0258 32 C23 8.1640 1.0695 6.5839 C.2 1 noname -0.0777 33 C24 14.7512 -2.4044 4.3329 C.2 1 noname -0.0165 34 C25 6.9850 1.3835 7.1133 C.2 1 noname -0.0885 35 N3 16.0603 -2.0307 4.7981 N.3 1 noname -0.0923 36 C26 17.2876 -2.6983 4.4099 C.2 1 noname 0.0331 37 C27 15.9353 -0.9718 5.6415 C.2 1 noname 0.1970 38 C28 18.6501 -2.4474 4.8692 C.2 1 noname 0.0251 39 C29 17.1875 -3.8096 3.4855 C.2 1 noname -0.0131 40 O8 16.6307 -0.0833 6.0926 O.2 1 noname -0.2338 41 C30 14.6368 -0.8787 6.1287 C.2 1 noname 0.1782 42 C31 19.0922 -1.3570 5.7093 C.2 1 noname 0.0918 43 C32 19.7660 -3.2929 4.5656 C.2 1 noname 0.0011 44 C33 18.2785 -4.6589 3.1577 C.2 1 noname -0.0285 45 O9 14.3312 0.0377 6.9221 O.2 1 noname -0.2248 46 O10 13.7058 -1.7779 5.7451 O.3 1 noname -0.1944 47 O11 20.2541 -0.9107 5.5941 O.2 1 noname -0.2580 48 O12 18.2502 -0.8210 6.6182 O.3 1 noname -0.2179 49 C34 19.5588 -4.4112 3.7229 C.2 1 noname -0.0408 50 H1 1.4796 -2.6701 3.2567 H 1 noname 0.0536 51 H2 2.5393 -1.2439 3.3635 H 1 noname 0.0536 52 H3 0.9613 -1.2439 4.1870 H 1 noname 0.0536 53 H4 2.0762 0.8420 -2.3879 H 1 noname 0.0650 54 H5 -0.5906 2.4447 2.4012 H 1 noname 0.2182 55 H6 -0.7131 3.7213 -0.7947 H 1 noname 0.0650 56 H7 4.0844 0.4625 -0.3181 H 1 noname 0.0571 57 H8 3.3186 0.2013 1.3877 H 1 noname 0.0571 58 H9 0.6790 2.8766 -2.6836 H 1 noname 0.0624 59 H10 3.9830 -2.0107 1.3858 H 1 noname 0.0291 60 H11 4.6255 -1.8459 -0.3818 H 1 noname 0.0291 61 H12 6.2277 -0.2665 0.3601 H 1 noname 0.0286 62 H13 5.6036 -0.4787 2.1292 H 1 noname 0.0286 63 H14 6.0237 -2.8022 1.9890 H 1 noname 0.0515 64 H15 6.6792 -2.5705 0.2337 H 1 noname 0.0515 65 H16 8.2792 -4.6804 2.6079 H 1 noname 0.2196 66 H17 10.0798 -1.6282 1.8129 H 1 noname 0.0646 67 H18 10.5270 -4.1436 3.4988 H 1 noname 0.0343 68 H19 11.0854 -3.8750 1.7155 H 1 noname 0.0343 69 H20 9.8840 -0.0871 1.9218 H 1 noname 0.2220 70 H21 12.6822 -5.1500 3.6783 H 1 noname 0.0626 71 H22 12.0187 -0.8901 2.8038 H 1 noname 0.0626 72 H23 7.8416 1.1681 4.5776 H 1 noname 0.0618 73 H24 7.7564 -0.5311 5.3960 H 1 noname 0.0618 74 H25 14.8802 -4.5775 4.7280 H 1 noname 0.0639 75 H26 14.1860 -0.3305 3.8187 H 1 noname 0.0639 76 H27 9.0434 1.3126 7.1803 H 1 noname 0.0594 77 H28 6.7449 2.4243 7.3302 H 1 noname 0.0535 78 H29 6.2589 0.6000 7.3302 H 1 noname 0.0535 79 H30 16.2312 -4.0201 3.0064 H 1 noname 0.0639 80 H31 20.7575 -3.0885 4.9697 H 1 noname 0.0631 81 H32 18.1339 -5.4967 2.4757 H 1 noname 0.0623 82 H33 13.3002 -2.1697 6.5220 H 1 noname 0.2218 83 H34 18.5646 -1.0212 7.5029 H 1 noname 0.2216 84 H35 20.3888 -5.0844 3.5083 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 11 13 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 2 19 18 19 1 20 18 20 1 21 20 21 1 22 20 22 1 23 21 23 2 24 22 24 1 25 23 25 1 26 23 26 1 27 24 27 2 28 24 28 1 29 25 29 1 30 27 30 1 31 28 31 2 32 29 32 1 33 30 33 2 34 31 33 1 35 32 34 2 36 33 35 1 37 35 36 1 38 35 37 1 39 36 38 2 40 36 39 1 41 37 40 2 42 37 41 1 43 38 42 1 44 38 43 1 45 39 44 2 46 41 45 2 47 41 46 1 48 42 47 2 49 42 48 1 50 43 49 2 51 44 49 1 52 5 50 1 53 5 51 1 54 5 52 1 55 9 53 1 56 10 54 1 57 11 55 1 58 12 56 1 59 12 57 1 60 13 58 1 61 14 59 1 62 14 60 1 63 15 61 1 64 15 62 1 65 16 63 1 66 16 64 1 67 19 65 1 68 20 66 1 69 22 67 1 70 22 68 1 71 26 69 1 72 27 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 30 74 1 77 31 75 1 78 32 76 1 79 34 77 1 80 34 78 1 81 39 79 1 82 43 80 1 83 44 81 1 84 46 82 1 85 48 83 1 86 49 84 1 @SUBSTRUCTURE 1 noname 1