@MOLECULE DB00841 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4216 -0.4325 2.1505 O.3 1 noname -0.2762 2 C1 -1.1629 0.6437 1.8118 C.2 1 noname 0.0206 3 C2 -2.4858 0.7355 2.2285 C.2 1 noname 0.0147 4 C3 -0.6032 1.6600 1.0463 C.2 1 noname -0.0263 5 O2 -3.0294 -0.2516 2.9719 O.3 1 noname -0.2773 6 C4 -3.2490 1.8436 1.8797 C.2 1 noname -0.0257 7 C5 -1.3664 2.7682 0.6975 C.2 1 noname -0.0599 8 C6 -2.6893 2.8600 1.1142 C.2 1 noname -0.0662 9 C7 -0.7785 3.8357 -0.1065 C.3 1 noname 0.0126 10 C8 -0.1475 4.8805 0.8160 C.3 1 noname -0.0005 11 N1 0.4411 5.9495 0.0109 N.3 1 noname -0.3138 12 C9 1.0441 6.9479 0.8924 C.3 1 noname 0.0043 13 C10 -0.0309 7.5336 1.8102 C.3 1 noname -0.0340 14 C11 1.6602 8.0665 0.0498 C.3 1 noname -0.0497 15 C12 0.6002 8.5784 2.7327 C.3 1 noname 0.0040 16 C13 -0.4256 9.1373 3.6085 C.2 1 noname -0.0692 17 C14 -0.0883 10.1124 4.5399 C.2 1 noname -0.0549 18 C15 -1.7395 8.6944 3.5108 C.2 1 noname -0.0549 19 C16 -1.0649 10.6445 5.3737 C.2 1 noname -0.0340 20 C17 -2.7161 9.2265 4.3446 C.2 1 noname -0.0340 21 C18 -2.3788 10.2015 5.2760 C.2 1 noname -0.0098 22 O3 -3.3273 10.7183 6.0858 O.3 1 noname -0.2872 23 H1 -0.3748 -0.5006 3.1070 H 1 noname 0.2183 24 H2 0.4342 1.5880 0.7196 H 1 noname 0.0653 25 H3 -2.9178 -0.0489 3.9036 H 1 noname 0.2183 26 H4 -4.2864 1.9156 2.2064 H 1 noname 0.0651 27 H5 -3.2878 3.7289 0.8407 H 1 noname 0.0626 28 H6 0.0258 3.3723 -0.6779 H 1 noname 0.0329 29 H7 -1.6101 4.3133 -0.6247 H 1 noname 0.0329 30 H8 -0.9521 5.3434 1.3874 H 1 noname 0.0431 31 H9 0.6838 4.4024 1.3342 H 1 noname 0.0431 32 H10 0.4326 5.9917 -0.9982 H 1 noname 0.1224 33 H11 1.8113 6.4378 1.4750 H 1 noname 0.0462 34 H12 -0.7362 8.0638 1.1702 H 1 noname 0.0285 35 H13 -0.3781 6.7201 2.4472 H 1 noname 0.0285 36 H14 2.0795 8.8279 0.7075 H 1 noname 0.0246 37 H15 2.4496 7.6550 -0.5791 H 1 noname 0.0246 38 H16 0.8904 8.5137 -0.5791 H 1 noname 0.0246 39 H17 1.3020 8.0599 3.3859 H 1 noname 0.0316 40 H18 0.9439 9.4036 2.1090 H 1 noname 0.0316 41 H19 0.9420 10.4597 4.6165 H 1 noname 0.0626 42 H20 -2.0040 7.9298 2.7804 H 1 noname 0.0626 43 H21 -0.8004 11.4091 6.1041 H 1 noname 0.0650 44 H22 -3.7465 8.8791 4.2680 H 1 noname 0.0650 45 H23 -3.0754 10.5811 7.0020 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 1 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 1 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1