@MOLECULE DB02668 78 81 1 SMALL USER_CHARGES @ATOM 1 S1 -4.6476 -0.3613 -3.5929 S.3 1 noname -0.1373 2 C1 -4.5913 -2.0395 -2.8305 C.3 1 noname 0.0354 3 C2 -3.2378 0.5061 -2.7915 C.3 1 noname 0.0533 4 C3 -3.6856 -1.5364 -1.6825 C.3 1 noname 0.0961 5 C4 -5.9717 -2.3932 -2.2735 C.3 1 noname -0.0486 6 C5 -3.8979 -3.1055 -3.6813 C.3 1 noname -0.0486 7 N1 -2.5873 -0.6639 -2.1741 N.3 1 noname -0.0443 8 C6 -3.2043 -2.5229 -0.7478 C.2 1 noname 0.0286 9 C7 -1.2709 -0.8944 -2.0760 C.2 1 noname 0.0639 10 O1 -3.3553 -3.8231 -0.9189 O.3 1 noname -0.2602 11 N2 -2.6198 -2.0113 0.2578 N.2 1 noname -0.2213 12 O2 -0.8408 -2.0681 -2.0672 O.2 1 noname -0.2830 13 C8 -0.3389 0.2253 -1.9793 C.3 1 noname 0.1501 14 C9 -2.0482 -2.7102 1.3010 C.3 1 noname 0.0669 15 O3 -0.6399 0.9932 -0.8233 O.3 1 noname -0.3814 16 C10 1.0913 -0.3088 -1.8786 C.3 1 noname 0.0913 17 C11 -1.3980 -1.7739 2.2252 C.2 1 noname -0.0514 18 N3 1.9690 0.7457 -1.7876 N.2 1 noname -0.2218 19 C12 1.2206 -1.1889 -0.6338 C.3 1 noname -0.0021 20 C13 -0.0258 -1.3825 2.0279 C.2 1 noname -0.0488 21 C14 -2.1551 -1.3032 3.3515 C.2 1 noname -0.0532 22 C15 2.4621 1.2580 -2.8459 C.2 1 noname 0.0037 23 C16 2.5854 -1.6986 -0.5378 C.2 1 noname -0.0540 24 C17 0.6091 -0.5296 2.9794 C.2 1 noname -0.0644 25 C18 0.7116 -1.8561 0.8602 C.3 1 noname 0.0004 26 C19 -1.5414 -0.4499 4.3123 C.2 1 noname -0.0679 27 O4 3.3046 2.2703 -2.7585 O.3 1 noname -0.2606 28 C20 2.1199 0.7614 -4.0649 C.2 1 noname -0.0181 29 C21 2.9451 -2.5271 0.5187 C.2 1 noname -0.0566 30 C22 3.5250 -1.3553 -1.5029 C.2 1 noname -0.0566 31 C23 -0.1650 -0.0859 4.1080 C.2 1 noname -0.0633 32 C24 2.6575 1.3198 -5.2187 C.2 1 noname 0.0037 33 C25 1.2326 -0.3047 -4.1570 C.2 1 noname -0.0395 34 C26 4.2445 -3.0123 0.6102 C.2 1 noname -0.0604 35 C27 4.8243 -1.8405 -1.4114 C.2 1 noname -0.0604 36 C28 2.3078 0.8122 -6.4646 C.2 1 noname 0.0002 37 C29 3.5894 2.4395 -5.1220 C.3 1 noname 0.0173 38 C30 0.8829 -0.8122 -5.4028 C.2 1 noname -0.0518 39 C31 5.1841 -2.6690 -0.3549 C.2 1 noname -0.0616 40 O5 2.8299 1.3546 -7.5852 O.3 1 noname -0.2856 41 C32 1.4205 -0.2538 -6.5566 C.2 1 noname -0.0230 42 H1 -2.5297 0.8922 -3.5247 H 1 noname 0.0552 43 H2 -3.5667 1.1378 -1.9663 H 1 noname 0.0552 44 H3 -4.3222 -0.9536 -1.0168 H 1 noname 0.0576 45 H4 -5.9371 -2.3843 -1.1840 H 1 noname 0.0245 46 H5 -6.7016 -1.6615 -2.6197 H 1 noname 0.0245 47 H6 -6.2599 -3.3858 -2.6197 H 1 noname 0.0245 48 H7 -3.4216 -3.8376 -3.0292 H 1 noname 0.0245 49 H8 -4.6350 -3.6044 -4.3104 H 1 noname 0.0245 50 H9 -3.1430 -2.6338 -4.3104 H 1 noname 0.0245 51 H10 -3.4054 -4.2548 -0.0629 H 1 noname 0.2196 52 H11 -0.4850 0.8810 -2.8377 H 1 noname 0.0721 53 H12 -2.8777 -3.1789 1.8304 H 1 noname 0.0566 54 H13 -1.2709 -3.3274 0.8505 H 1 noname 0.0566 55 H14 -0.8310 0.4048 -0.0892 H 1 noname 0.2112 56 H15 1.4018 -0.8286 -2.7850 H 1 noname 0.0588 57 H16 1.0772 -0.5499 0.2375 H 1 noname 0.0339 58 H17 0.5843 -2.0617 -0.7802 H 1 noname 0.0339 59 H18 -3.1980 -1.5941 3.4774 H 1 noname 0.0626 60 H19 1.6483 -0.2278 2.8489 H 1 noname 0.0625 61 H20 0.7171 -2.9461 0.8515 H 1 noname 0.0280 62 H21 0.2316 -1.4879 -0.0465 H 1 noname 0.0280 63 H22 1.7366 -1.4879 0.9039 H 1 noname 0.0280 64 H23 -2.1046 -0.0886 5.1728 H 1 noname 0.0622 65 H24 3.4705 2.4696 -1.8342 H 1 noname 0.2199 66 H25 2.2083 -2.7963 1.2755 H 1 noname 0.0625 67 H26 3.2429 -0.7056 -2.3314 H 1 noname 0.0625 68 H27 0.3151 0.5581 4.8449 H 1 noname 0.0622 69 H28 0.8111 -0.7426 -3.2522 H 1 noname 0.0630 70 H29 4.5266 -3.6620 1.4387 H 1 noname 0.0622 71 H30 5.5611 -1.5713 -2.1682 H 1 noname 0.0622 72 H31 3.7778 2.6658 -4.0725 H 1 noname 0.0281 73 H32 4.5271 2.1750 -5.6106 H 1 noname 0.0281 74 H33 3.1591 3.3137 -5.6106 H 1 noname 0.0281 75 H34 0.1872 -1.6482 -5.4750 H 1 noname 0.0623 76 H35 6.2030 -3.0495 -0.2832 H 1 noname 0.0622 77 H36 3.1072 0.6544 -8.1804 H 1 noname 0.2182 78 H37 1.1463 -0.6518 -7.5336 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 4 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 11 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 2 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 22 27 1 28 22 28 1 29 23 29 2 30 23 30 1 31 24 31 2 32 26 31 1 33 28 32 2 34 28 33 1 35 29 34 1 36 30 35 2 37 32 36 1 38 32 37 1 39 33 38 2 40 34 39 2 41 35 39 1 42 36 40 1 43 36 41 2 44 38 41 1 45 3 42 1 46 3 43 1 47 4 44 1 48 5 45 1 49 5 46 1 50 5 47 1 51 6 48 1 52 6 49 1 53 6 50 1 54 10 51 1 55 13 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 19 57 1 61 19 58 1 62 21 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 25 63 1 67 26 64 1 68 27 65 1 69 29 66 1 70 30 67 1 71 31 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 37 72 1 76 37 73 1 77 37 74 1 78 38 75 1 79 39 76 1 80 40 77 1 81 41 78 1 @SUBSTRUCTURE 1 noname 1