@MOLECULE DB06930 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.4623 -1.8777 0.4165 O.2 1 noname -0.2841 2 C1 2.9789 -0.8747 -0.1516 C.2 1 noname 0.0818 3 N1 3.5039 0.3383 0.0691 N.3 1 noname 0.0396 4 C2 1.8423 -1.0247 -1.0557 C.3 1 noname 0.0909 5 C3 4.0654 0.6092 1.2212 C.2 1 noname -0.1054 6 N2 0.7558 -0.2657 -0.5746 N.3 1 noname -0.0468 7 N3 4.5649 1.7634 1.4312 N.2 1 noname -0.2680 8 N4 4.1137 -0.3056 2.1575 N.3 1 noname -0.1292 9 C4 -0.1906 -0.7015 0.2668 C.2 1 noname -0.0862 10 C5 0.4976 1.0106 -0.8823 C.2 1 noname -0.0862 11 C6 -0.2641 -1.9786 0.8108 C.2 1 noname -0.0339 12 C7 -1.0837 0.3289 0.5056 C.2 1 noname -0.0325 13 C8 1.2638 1.8003 -1.7317 C.2 1 noname -0.0339 14 C9 -0.6499 1.4252 -0.2253 C.2 1 noname -0.0325 15 C10 0.2329 -3.0658 0.1015 C.2 1 noname -0.0446 16 C11 -0.8345 -2.1684 2.0641 C.2 1 noname -0.0446 17 C12 1.9650 1.2159 -2.7800 C.2 1 noname -0.0446 18 C13 1.3287 3.1745 -1.5328 C.2 1 noname -0.0446 19 C14 0.1594 -4.3428 0.6455 C.2 1 noname -0.0557 20 C15 -0.9079 -3.4454 2.6081 C.2 1 noname -0.0557 21 C16 2.7311 2.0056 -3.6293 C.2 1 noname -0.0557 22 C17 2.0949 3.9642 -2.3822 C.2 1 noname -0.0557 23 C18 -0.4110 -4.5326 1.8988 C.2 1 noname -0.0613 24 C19 2.7961 3.3798 -3.4304 C.2 1 noname -0.0613 25 H1 3.4760 1.0563 -0.6408 H 1 noname 0.1397 26 H2 2.1245 -0.5800 -2.0100 H 1 noname 0.0569 27 H3 1.5272 -2.0673 -1.0122 H 1 noname 0.0569 28 H4 4.6345 1.9242 2.4259 H 1 noname 0.1898 29 H5 5.0059 -0.6583 2.4734 H 1 noname 0.1267 30 H6 3.2588 -0.6583 2.5636 H 1 noname 0.1267 31 H7 -1.9630 0.2851 1.1483 H 1 noname 0.0643 32 H8 -1.1150 2.4099 -0.2734 H 1 noname 0.0643 33 H9 0.6801 -2.9170 -0.8813 H 1 noname 0.0629 34 H10 -1.2241 -1.3158 2.6203 H 1 noname 0.0629 35 H11 1.9140 0.1383 -2.9360 H 1 noname 0.0629 36 H12 0.7789 3.6328 -0.7108 H 1 noname 0.0629 37 H13 0.5491 -5.1954 0.0893 H 1 noname 0.0622 38 H14 -1.3552 -3.5942 3.5909 H 1 noname 0.0622 39 H15 3.2810 1.5474 -4.4514 H 1 noname 0.0622 40 H16 2.1458 5.0418 -2.2262 H 1 noname 0.0622 41 H17 -0.4686 -5.5340 2.3253 H 1 noname 0.0622 42 H18 3.3969 3.9991 -4.0965 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 9 11 1 11 9 12 2 12 10 13 1 13 10 14 2 14 11 15 2 15 11 16 1 16 12 14 1 17 13 17 2 18 13 18 1 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 2 23 19 23 2 24 20 23 1 25 21 24 2 26 22 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1