@MOLECULE DB03524 86 89 1 SMALL USER_CHARGES @ATOM 1 S1 3.5577 -0.7992 -2.1191 S.3 1 noname -0.2230 2 C1 4.1900 0.3358 -0.9313 C.2 1 noname 0.0179 3 C2 2.4191 0.2537 -2.9547 C.2 1 noname 0.0103 4 C3 3.4937 1.5189 -1.1954 C.2 1 noname -0.0221 5 C4 5.2099 0.0642 0.0860 C.3 1 noname 0.0465 6 C5 2.5647 1.4647 -2.2621 C.2 1 noname -0.0268 7 C6 4.6569 -0.8859 0.9973 C.2 1 noname 0.0339 8 O1 3.7298 -0.4693 1.8394 O.3 1 noname -0.2615 9 N1 5.0057 -2.1198 1.0480 N.2 1 noname -0.2041 10 C7 4.5101 -3.0444 1.8575 C.2 1 noname 0.0229 11 C8 5.1410 -4.3162 1.8386 C.2 1 noname 0.0270 12 C9 3.3931 -2.8631 2.7335 C.2 1 noname 0.0089 13 C10 4.8139 -5.3144 2.7965 C.2 1 noname 0.0279 14 C11 2.9333 -3.9049 3.5685 C.2 1 noname 0.0065 15 O2 5.6780 -6.3676 3.0186 O.3 1 noname -0.2493 16 C12 3.6603 -5.1328 3.5952 C.2 1 noname 0.0133 17 C13 1.7922 -3.6889 4.2786 C.2 1 noname 0.0054 18 C14 6.5813 -6.1431 4.1461 C.3 1 noname 0.1922 19 O3 1.2453 -2.4885 4.2280 O.3 1 noname -0.2608 20 N2 1.2187 -4.5847 4.9935 N.2 1 noname -0.2264 21 O4 7.1750 -7.4384 4.5155 O.3 1 noname -0.3409 22 C15 7.6623 -5.0103 3.9923 C.3 1 noname 0.1338 23 C16 0.0616 -4.3044 5.6442 C.3 1 noname 0.0431 24 C17 8.5576 -7.5424 5.0015 C.3 1 noname 0.1124 25 O5 7.2795 -3.7328 3.5082 O.3 1 noname -0.3849 26 C18 8.8668 -5.6144 3.2444 C.3 1 noname 0.1134 27 C19 -0.0840 -5.5158 6.5416 C.3 1 noname -0.0205 28 C20 9.5695 -6.6852 4.1338 C.3 1 noname 0.1112 29 C21 8.6110 -7.3055 6.5351 C.3 1 noname 0.0722 30 O6 9.7544 -4.5927 2.8190 O.3 1 noname -0.3873 31 C22 -1.4255 -5.4796 7.2875 C.3 1 noname 0.0001 32 O7 10.6313 -6.0401 4.8409 O.3 1 noname -0.3874 33 O8 7.8149 -8.2802 7.1927 O.3 1 noname -0.3934 34 N3 -1.7895 -6.7854 7.8645 N.3 1 noname -0.3006 35 C23 -2.8343 -6.5925 8.9266 C.3 1 noname 0.0111 36 C24 -1.9806 -7.8435 6.8034 C.3 1 noname 0.0111 37 C25 -3.8759 -7.7561 9.0041 C.3 1 noname 0.0111 38 C26 -3.4700 -8.0923 6.4679 C.3 1 noname 0.0111 39 N4 -4.2904 -8.3626 7.6886 N.3 1 noname -0.3006 40 C27 -5.6888 -8.0323 7.4188 C.3 1 noname -0.0005 41 C28 -6.5698 -8.5909 8.5380 C.3 1 noname -0.0280 42 C29 -8.0333 -8.2453 8.2557 C.3 1 noname -0.0064 43 N5 -8.8752 -8.7791 9.3252 N.3 1 noname -0.3304 44 H1 1.7201 0.1676 -3.7866 H 1 noname 0.0739 45 H2 3.6634 2.4222 -0.6095 H 1 noname 0.0634 46 H3 6.0489 -0.4248 -0.4089 H 1 noname 0.0412 47 H4 5.3697 0.9843 0.6482 H 1 noname 0.0412 48 H5 1.9744 2.3366 -2.5441 H 1 noname 0.0631 49 H6 4.0318 -0.6050 2.7405 H 1 noname 0.2195 50 H7 5.8893 -4.5300 1.0754 H 1 noname 0.0672 51 H8 2.8775 -1.9032 2.7657 H 1 noname 0.0653 52 H9 3.3279 -5.9478 4.2381 H 1 noname 0.0658 53 H10 5.9116 -5.8071 4.9378 H 1 noname 0.0956 54 H11 1.0984 -2.1660 5.1202 H 1 noname 0.2199 55 H12 7.8979 -4.5933 4.9714 H 1 noname 0.0682 56 H13 0.2462 -3.4150 6.2467 H 1 noname 0.0515 57 H14 -0.7290 -4.3000 4.8938 H 1 noname 0.0515 58 H15 8.8337 -8.5852 4.8451 H 1 noname 0.0657 59 H16 7.1045 -3.1488 4.2497 H 1 noname 0.2108 60 H17 8.5636 -6.0503 2.2924 H 1 noname 0.0658 61 H18 -0.1144 -6.3829 5.8819 H 1 noname 0.0298 62 H19 0.6978 -5.4325 7.2966 H 1 noname 0.0298 63 H20 10.1262 -7.4177 3.5493 H 1 noname 0.0657 64 H21 9.6298 -7.4918 6.8747 H 1 noname 0.0591 65 H22 8.1306 -6.3511 6.7507 H 1 noname 0.0591 66 H23 10.1326 -4.1574 3.5866 H 1 noname 0.2106 67 H24 -1.2949 -4.8141 8.1407 H 1 noname 0.0431 68 H25 -2.1946 -5.2687 6.5444 H 1 noname 0.0431 69 H26 10.4864 -6.1282 5.7858 H 1 noname 0.2106 70 H27 7.9006 -8.1753 8.1430 H 1 noname 0.2101 71 H28 -2.2862 -6.6016 9.8688 H 1 noname 0.0443 72 H29 -3.3845 -5.7012 8.6248 H 1 noname 0.0443 73 H30 -1.5228 -7.4397 5.9003 H 1 noname 0.0443 74 H31 -1.6025 -8.7682 7.2394 H 1 noname 0.0443 75 H32 -3.3823 -8.5684 9.5375 H 1 noname 0.0443 76 H33 -4.7899 -7.3174 9.4043 H 1 noname 0.0443 77 H34 -3.8592 -7.1618 6.0547 H 1 noname 0.0443 78 H35 -3.5111 -9.0091 5.8797 H 1 noname 0.0443 79 H36 -5.7540 -6.9451 7.4607 H 1 noname 0.0431 80 H37 -5.9500 -8.5590 6.5009 H 1 noname 0.0431 81 H38 -6.4881 -9.6768 8.4905 H 1 noname 0.0292 82 H39 -6.2921 -8.0629 9.4503 H 1 noname 0.0292 83 H40 -8.1313 -7.1610 8.3093 H 1 noname 0.0426 84 H41 -8.3273 -8.7750 7.3496 H 1 noname 0.0426 85 H42 -8.4786 -8.9634 10.2357 H 1 noname 0.1184 86 H43 -9.8532 -8.9634 9.1536 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 1 9 7 9 2 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 18 15 1 20 17 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 24 29 1 31 26 30 1 32 26 28 1 33 27 31 1 34 28 32 1 35 29 33 1 36 31 34 1 37 34 35 1 38 34 36 1 39 35 37 1 40 36 38 1 41 37 39 1 42 38 39 1 43 39 40 1 44 40 41 1 45 41 42 1 46 42 43 1 47 3 44 1 48 4 45 1 49 5 46 1 50 5 47 1 51 6 48 1 52 8 49 1 53 11 50 1 54 12 51 1 55 16 52 1 56 18 53 1 57 19 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 25 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 28 63 1 67 29 64 1 68 29 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 33 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 37 75 1 79 37 76 1 80 38 77 1 81 38 78 1 82 40 79 1 83 40 80 1 84 41 81 1 85 41 82 1 86 42 83 1 87 42 84 1 88 43 85 1 89 43 86 1 @SUBSTRUCTURE 1 noname 1