@MOLECULE DB04647 82 82 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1172 -1.4560 -13.3075 O.2 1 noname -0.2522 2 C1 -3.3134 -1.1140 -13.1868 C.2 1 noname 0.0517 3 O2 -4.2365 -2.0156 -12.7899 O.3 1 noname -0.1965 4 N1 -3.6796 0.1476 -13.4512 N.3 1 noname -0.0291 5 C2 -3.8626 -3.0841 -11.9326 C.3 1 noname 0.0710 6 C3 -5.0289 0.5334 -13.3150 C.3 1 noname 0.1026 7 C4 -5.0865 -3.9537 -11.6379 C.3 1 noname -0.0357 8 C5 -3.3118 -2.5179 -10.6223 C.3 1 noname -0.0357 9 C6 -2.7867 -3.9321 -12.6140 C.3 1 noname -0.0357 10 C7 -5.5310 1.0097 -14.6005 C.2 1 noname 0.1440 11 C8 -5.1369 1.6536 -12.2785 C.3 1 noname -0.0194 12 O3 -6.5005 0.4374 -15.1438 O.2 1 noname -0.2494 13 O4 -4.9484 2.0683 -15.2025 O.3 1 noname -0.2138 14 C9 -6.6011 2.0722 -12.1307 C.3 1 noname 0.0232 15 C10 -6.7042 3.1411 -11.1416 C.2 1 noname 0.0405 16 O5 -6.6167 4.3353 -11.5005 O.2 1 noname -0.2961 17 N2 -6.8926 2.8421 -9.8490 N.3 1 noname -0.0721 18 C11 -6.9921 3.8744 -8.8938 C.3 1 noname 0.0877 19 C12 -5.9299 3.7251 -7.9034 C.2 1 noname 0.0461 20 C13 -8.3526 3.7963 -8.1983 C.3 1 noname -0.0288 21 O6 -5.0922 4.6388 -7.7428 O.2 1 noname -0.2908 22 N3 -5.8531 2.6086 -7.1665 N.3 1 noname -0.0743 23 C14 -8.4607 4.9165 -7.1618 C.3 1 noname -0.0501 24 C15 -4.8272 2.4644 -6.2099 C.3 1 noname 0.0470 25 C16 -9.8212 4.8383 -6.4662 C.3 1 noname -0.0400 26 C17 -5.4457 2.2818 -4.8224 C.3 1 noname -0.0510 27 B1 -3.8824 3.8048 -6.2153 B 1 noname 0.1891 28 C18 -9.9292 5.9585 -5.4297 C.3 1 noname 0.0050 29 O7 -2.7693 3.6483 -5.1774 O.3 1 noname -0.2869 30 O8 -3.2640 3.9873 -7.6028 O.3 1 noname -0.2869 31 N4 -11.1830 5.8864 -4.7887 N.3 1 noname -0.0381 32 C19 -11.5009 6.7743 -3.8368 C.2 1 noname 0.0481 33 O9 -12.6124 6.7104 -3.2686 O.2 1 noname -0.2531 34 O10 -10.6206 7.7379 -3.4915 O.3 1 noname -0.1978 35 C20 -10.9575 8.6788 -2.4827 C.3 1 noname 0.0828 36 C21 -9.8480 9.6091 -2.2950 C.2 1 noname -0.0434 37 C22 -8.8507 9.3238 -1.3697 C.2 1 noname -0.0497 38 C23 -9.7891 10.7802 -3.0415 C.2 1 noname -0.0497 39 C24 -7.7945 10.2095 -1.1910 C.2 1 noname -0.0585 40 C25 -8.7328 11.6659 -2.8628 C.2 1 noname -0.0585 41 C26 -7.7355 11.3806 -1.9375 C.2 1 noname -0.0611 42 H1 -2.9581 0.7903 -13.7452 H 1 noname 0.1343 43 H2 -5.5770 -0.3644 -13.0294 H 1 noname 0.0579 44 H3 -5.2157 -4.0455 -10.5595 H 1 noname 0.0259 45 H4 -5.9733 -3.4920 -12.0721 H 1 noname 0.0259 46 H5 -4.9424 -4.9430 -12.0721 H 1 noname 0.0259 47 H6 -3.0336 -3.3381 -9.9606 H 1 noname 0.0259 48 H7 -2.4343 -1.9061 -10.8314 H 1 noname 0.0259 49 H8 -4.0751 -1.9061 -10.1416 H 1 noname 0.0259 50 H9 -2.1717 -4.4167 -11.8557 H 1 noname 0.0259 51 H10 -3.2618 -4.6908 -13.2359 H 1 noname 0.0259 52 H11 -2.1600 -3.2928 -13.2359 H 1 noname 0.0259 53 H12 -4.8333 1.2277 -11.3221 H 1 noname 0.0293 54 H13 -4.6038 2.5123 -12.6865 H 1 noname 0.0293 55 H14 -4.6156 2.6728 -14.5350 H 1 noname 0.2213 56 H15 -6.9158 2.5093 -13.0783 H 1 noname 0.0361 57 H16 -7.1453 1.2247 -11.7139 H 1 noname 0.0361 58 H17 -6.9578 1.8651 -9.6015 H 1 noname 0.1318 59 H18 -6.8447 4.8087 -9.4357 H 1 noname 0.0566 60 H19 -9.1069 3.9976 -8.9589 H 1 noname 0.0287 61 H20 -8.3711 2.8555 -7.6480 H 1 noname 0.0287 62 H21 -6.5495 1.8950 -7.3277 H 1 noname 0.1306 63 H22 -7.7064 4.7151 -6.4011 H 1 noname 0.0268 64 H23 -8.4422 5.8572 -7.7120 H 1 noname 0.0268 65 H24 -4.3316 1.5416 -6.5115 H 1 noname 0.0432 66 H25 -10.5755 5.0396 -7.2269 H 1 noname 0.0279 67 H26 -9.8397 3.8976 -5.9159 H 1 noname 0.0279 68 H27 -5.5426 1.2182 -4.6049 H 1 noname 0.0241 69 H28 -4.8046 2.7486 -4.0747 H 1 noname 0.0241 70 H29 -6.4304 2.7486 -4.7993 H 1 noname 0.0241 71 H30 -9.1940 5.7696 -4.6475 H 1 noname 0.0433 72 H31 -9.9299 6.9117 -5.9584 H 1 noname 0.0433 73 H32 -3.1445 3.7011 -4.2953 H 1 noname 0.1898 74 H33 -3.0907 3.1269 -7.9916 H 1 noname 0.1898 75 H34 -11.8699 5.1819 -5.0169 H 1 noname 0.1334 76 H35 -11.7993 9.2533 -2.8691 H 1 noname 0.0625 77 H36 -11.0635 8.1113 -1.5582 H 1 noname 0.0625 78 H37 -8.8969 8.4055 -0.7843 H 1 noname 0.0626 79 H38 -10.5711 11.0039 -3.7671 H 1 noname 0.0626 80 H39 -7.0124 9.9858 -0.4654 H 1 noname 0.0622 81 H40 -8.6866 12.5842 -3.4482 H 1 noname 0.0622 82 H41 -6.9072 12.0751 -1.7974 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 10 12 2 12 10 13 1 13 11 14 1 14 14 15 1 15 15 16 2 16 15 17 1 17 18 17 1 18 18 19 1 19 18 20 1 20 19 21 2 21 19 22 1 22 20 23 1 23 24 22 1 24 23 25 1 25 24 26 1 26 24 27 1 27 25 28 1 28 27 29 1 29 27 30 1 30 28 31 1 31 31 32 1 32 32 33 2 33 32 34 1 34 34 35 1 35 35 36 1 36 36 37 2 37 36 38 1 38 37 39 1 39 38 40 2 40 39 41 2 41 40 41 1 42 4 42 1 43 6 43 1 44 7 44 1 45 7 45 1 46 7 46 1 47 8 47 1 48 8 48 1 49 8 49 1 50 9 50 1 51 9 51 1 52 9 52 1 53 11 53 1 54 11 54 1 55 13 55 1 56 14 56 1 57 14 57 1 58 17 58 1 59 18 59 1 60 20 60 1 61 20 61 1 62 22 62 1 63 23 63 1 64 23 64 1 65 24 65 1 66 25 66 1 67 25 67 1 68 26 68 1 69 26 69 1 70 26 70 1 71 28 71 1 72 28 72 1 73 29 73 1 74 30 74 1 75 31 75 1 76 35 76 1 77 35 77 1 78 37 78 1 79 38 79 1 80 39 80 1 81 40 81 1 82 41 82 1 @SUBSTRUCTURE 1 noname 1