@MOLECULE DB04692 82 83 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4110 5.1256 0.7092 O.2 1 noname -0.2611 2 C1 -1.3081 4.3628 0.2898 C.2 1 noname 0.0942 3 O2 -2.6067 4.6827 0.4739 O.3 1 noname -0.2099 4 C2 -0.9760 3.2108 -0.3521 C.2 1 noname 0.0564 5 C3 -3.0011 6.0457 0.5298 C.3 1 noname 0.0539 6 C4 -1.9305 2.3992 -0.7985 C.2 1 noname -0.0139 7 C5 -4.5136 6.1305 0.7443 C.3 1 noname -0.0409 8 C6 -1.5563 1.1011 -1.5217 C.3 1 noname 0.0719 9 N1 -2.0483 -0.0282 -0.8681 N.2 1 noname -0.2155 10 C7 -2.1279 1.3182 -2.9224 C.3 1 noname -0.0164 11 C8 -1.5215 -0.4360 0.2218 C.2 1 noname 0.0348 12 C9 -2.0586 0.0639 -3.7745 C.3 1 noname 0.0271 13 O3 -0.4913 0.2157 0.7282 O.3 1 noname -0.2572 14 C10 -2.0296 -1.5880 0.9034 C.3 1 noname 0.1412 15 C11 -2.8650 0.1042 -4.9299 C.2 1 noname 0.0187 16 C12 -0.7649 -0.5251 -4.2975 C.3 1 noname -0.0229 17 N2 -0.8980 -2.5115 1.0458 N.2 1 noname -0.2105 18 C13 -2.6661 -1.1821 2.1794 C.2 1 noname -0.0408 19 O4 -3.6845 1.0736 -5.2919 O.3 1 noname -0.2648 20 N3 -2.6431 -0.9845 -5.5545 N.2 1 noname -0.2307 21 C14 -1.5949 -1.6571 -4.9420 C.3 1 noname 0.0422 22 C15 -0.9547 -3.6742 0.5256 C.2 1 noname 0.0355 23 C16 -1.9020 -1.0507 3.3923 C.2 1 noname -0.0480 24 C17 -4.0814 -0.9212 2.1692 C.2 1 noname -0.0480 25 O5 -2.0312 -4.0472 -0.1410 O.3 1 noname -0.2579 26 C18 0.1480 -4.5740 0.6643 C.3 1 noname 0.1208 27 C19 -2.5595 -0.6765 4.6039 C.2 1 noname -0.0581 28 C20 -4.7395 -0.5424 3.3806 C.2 1 noname -0.0581 29 N4 -0.2679 -5.7117 1.3149 N.2 1 noname -0.1749 30 C21 0.6811 -4.9448 -0.7211 C.3 1 noname -0.0166 31 C22 -3.9660 -0.4337 4.5764 C.2 1 noname -0.0610 32 C23 0.2704 -6.0464 2.4212 C.2 1 noname 0.0351 33 C24 1.8608 -5.9076 -0.5727 C.3 1 noname -0.0603 34 C25 1.1439 -3.6789 -1.4451 C.3 1 noname -0.0603 35 O6 -0.1289 -7.1386 3.0458 O.3 1 noname -0.2121 36 O7 1.2271 -5.3007 2.9419 O.3 1 noname -0.2265 37 C26 -1.1898 -6.8156 3.9325 C.3 1 noname 0.0703 38 C27 -1.6527 -8.0815 4.6565 C.3 1 noname -0.0357 39 C28 -0.7028 -5.7905 4.9586 C.3 1 noname -0.0357 40 C29 -2.3573 -6.2268 3.1380 C.3 1 noname -0.0357 41 H1 0.0666 2.9348 -0.5106 H 1 noname 0.0683 42 H2 -2.5113 6.4541 1.4138 H 1 noname 0.0570 43 H3 -2.7764 6.4541 -0.4554 H 1 noname 0.0570 44 H4 -2.9350 2.7671 -0.5891 H 1 noname 0.0600 45 H5 -4.7290 6.1426 1.8128 H 1 noname 0.0254 46 H6 -4.8949 7.0432 0.2865 H 1 noname 0.0254 47 H7 -4.9946 5.2661 0.2865 H 1 noname 0.0254 48 H8 -0.5036 0.8187 -1.5043 H 1 noname 0.0597 49 H9 -3.1880 1.5341 -2.7899 H 1 noname 0.0299 50 H10 -1.4796 2.0479 -3.4075 H 1 noname 0.0299 51 H11 -2.4502 -0.5967 -3.0009 H 1 noname 0.0391 52 H12 -0.5350 0.1881 1.6868 H 1 noname 0.2196 53 H13 -2.8123 -2.0829 0.3286 H 1 noname 0.0693 54 H14 -0.3234 0.1215 -5.0559 H 1 noname 0.0293 55 H15 -0.1519 -0.9021 -3.4789 H 1 noname 0.0293 56 H16 -4.0434 1.4982 -4.5093 H 1 noname 0.2195 57 H17 -1.0190 -2.1224 -5.7420 H 1 noname 0.0515 58 H18 -2.0400 -2.2738 -4.1611 H 1 noname 0.0515 59 H19 -0.8275 -1.2343 3.3934 H 1 noname 0.0626 60 H20 -4.6537 -1.0103 1.2458 H 1 noname 0.0626 61 H21 -2.7240 -4.2873 0.4786 H 1 noname 0.2196 62 H22 0.8885 -4.1168 1.3206 H 1 noname 0.0645 63 H23 -1.9980 -0.5779 5.5329 H 1 noname 0.0622 64 H24 -5.8106 -0.3404 3.3924 H 1 noname 0.0622 65 H25 -0.1094 -5.4249 -1.2980 H 1 noname 0.0324 66 H26 -4.4679 -0.1549 5.5030 H 1 noname 0.0622 67 H27 2.0638 -6.0733 0.4854 H 1 noname 0.0234 68 H28 1.6169 -6.8573 -1.0489 H 1 noname 0.0234 69 H29 2.7423 -5.4783 -1.0489 H 1 noname 0.0234 70 H30 1.4207 -2.9216 -0.7116 H 1 noname 0.0234 71 H31 2.0062 -3.9122 -2.0696 H 1 noname 0.0234 72 H32 0.3344 -3.3010 -2.0696 H 1 noname 0.0234 73 H33 1.1774 -5.3394 3.8998 H 1 noname 0.2220 74 H34 -1.5956 -7.9255 5.7338 H 1 noname 0.0259 75 H35 -2.6819 -8.3049 4.3758 H 1 noname 0.0259 76 H36 -1.0102 -8.9161 4.3758 H 1 noname 0.0259 77 H37 -0.8829 -6.1696 5.9646 H 1 noname 0.0259 78 H38 0.3646 -5.6178 4.8211 H 1 noname 0.0259 79 H39 -1.2431 -4.8539 4.8211 H 1 noname 0.0259 80 H40 -3.1110 -5.8467 3.8276 H 1 noname 0.0259 81 H41 -1.9955 -5.4125 2.5102 H 1 noname 0.0259 82 H42 -2.7970 -7.0018 2.5102 H 1 noname 0.0259 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 8 9 1 9 8 10 1 10 9 11 2 11 12 10 1 12 11 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 2 20 16 21 1 21 17 22 2 22 18 23 2 23 18 24 1 24 20 21 1 25 22 25 1 26 22 26 1 27 23 27 1 28 24 28 2 29 26 29 1 30 26 30 1 31 27 31 2 32 28 31 1 33 29 32 2 34 30 33 1 35 30 34 1 36 32 35 1 37 32 36 1 38 35 37 1 39 37 38 1 40 37 39 1 41 37 40 1 42 4 41 1 43 5 42 1 44 5 43 1 45 6 44 1 46 7 45 1 47 7 46 1 48 7 47 1 49 8 48 1 50 10 49 1 51 10 50 1 52 12 51 1 53 13 52 1 54 14 53 1 55 16 54 1 56 16 55 1 57 19 56 1 58 21 57 1 59 21 58 1 60 23 59 1 61 24 60 1 62 25 61 1 63 26 62 1 64 27 63 1 65 28 64 1 66 30 65 1 67 31 66 1 68 33 67 1 69 33 68 1 70 33 69 1 71 34 70 1 72 34 71 1 73 34 72 1 74 36 73 1 75 38 74 1 76 38 75 1 77 38 76 1 78 39 77 1 79 39 78 1 80 39 79 1 81 40 80 1 82 40 81 1 83 40 82 1 @SUBSTRUCTURE 1 noname 1