@MOLECULE DB06882 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 3.8847 -0.2164 -0.8826 O.2 1 noname -0.2533 2 C1 3.3857 -1.2319 -0.3513 C.2 1 noname 0.1249 3 N1 2.0962 -1.1440 0.2242 N.3 1 noname -0.1221 4 N2 4.1219 -2.4311 -0.3419 N.3 1 noname -0.1121 5 C2 1.3834 0.0218 0.2427 C.2 1 noname -0.0084 6 C3 5.4468 -2.4570 -0.0834 C.2 1 noname -0.0192 7 C4 0.0051 -0.0075 -0.1451 C.2 1 noname -0.0203 8 C5 1.9806 1.2739 0.5963 C.2 1 noname -0.0301 9 N3 6.1263 -3.5916 -0.1723 N.3 1 noname 0.0058 10 C6 6.3511 -1.4651 0.2952 C.2 1 noname 0.0291 11 C7 -0.7356 1.2457 -0.1855 C.2 1 noname -0.0351 12 C8 -0.6714 -1.2192 -0.5253 C.2 1 noname -0.0399 13 C9 1.2575 2.4850 0.5388 C.2 1 noname -0.0489 14 N4 7.3847 -3.3671 0.0276 N.2 1 noname -0.3044 15 C10 5.5900 -4.7921 -0.4307 C.2 1 noname -0.0184 16 C11 7.5959 -2.0771 0.3080 C.2 1 noname 0.0308 17 C12 -0.0974 2.4705 0.1447 C.2 1 noname -0.0471 18 C13 -2.1108 1.2879 -0.5495 C.2 1 noname -0.0463 19 C14 -2.0439 -1.1681 -0.8957 C.2 1 noname -0.0554 20 C15 6.4041 -5.9166 -0.5005 C.2 1 noname -0.0561 21 C16 4.2195 -4.9128 -0.6290 C.2 1 noname -0.0775 22 C17 8.8817 -1.4389 0.5747 C.3 1 noname 0.0585 23 C18 -2.7545 0.0663 -0.8973 C.2 1 noname -0.0566 24 C19 5.8477 -7.1618 -0.7686 C.2 1 noname -0.0343 25 C20 3.6631 -6.1581 -0.8971 C.2 1 noname -0.0627 26 C21 9.7960 -1.6062 -0.6406 C.3 1 noname -0.0545 27 C22 9.5318 -2.0925 1.7958 C.3 1 noname -0.0545 28 C23 8.6647 0.0507 0.8485 C.3 1 noname -0.0545 29 N5 6.6325 -8.2459 -0.8358 N.3 1 noname -0.1547 30 C24 4.4772 -7.2826 -0.9669 C.2 1 noname -0.0898 31 H1 1.6626 -1.9544 0.6429 H 1 noname 0.1385 32 H2 3.6768 -3.3179 -0.5302 H 1 noname 0.1398 33 H3 3.0209 1.3062 0.9201 H 1 noname 0.0639 34 H4 6.1301 -0.4245 0.5325 H 1 noname 0.0674 35 H5 -0.1453 -2.1738 -0.5326 H 1 noname 0.0629 36 H6 1.7427 3.4262 0.7974 H 1 noname 0.0623 37 H7 -0.6523 3.4073 0.0951 H 1 noname 0.0629 38 H8 -2.6568 2.2312 -0.5616 H 1 noname 0.0629 39 H9 -2.5572 -2.0861 -1.1818 H 1 noname 0.0622 40 H10 7.4788 -5.8219 -0.3450 H 1 noname 0.0659 41 H11 3.5811 -4.0310 -0.5743 H 1 noname 0.0643 42 H12 -3.8099 0.0763 -1.1697 H 1 noname 0.0622 43 H13 2.5884 -6.2528 -1.0526 H 1 noname 0.0623 44 H14 9.9456 -2.6674 -0.8394 H 1 noname 0.0240 45 H15 9.3357 -1.1351 -1.5091 H 1 noname 0.0240 46 H16 10.7581 -1.1351 -0.4391 H 1 noname 0.0240 47 H17 9.4799 -3.1769 1.6983 H 1 noname 0.0240 48 H18 10.5750 -1.7831 1.8613 H 1 noname 0.0240 49 H19 9.0038 -1.7831 2.6978 H 1 noname 0.0240 50 H20 8.6397 0.2224 1.9246 H 1 noname 0.0240 51 H21 9.4806 0.6237 0.4080 H 1 noname 0.0240 52 H22 7.7192 0.3671 0.4080 H 1 noname 0.0240 53 H23 6.2198 -9.1673 -0.8611 H 1 noname 0.1242 54 H24 7.6368 -8.1415 -0.8611 H 1 noname 0.1242 55 H25 4.0409 -8.2591 -1.1771 H 1 noname 0.0639 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 2 10 7 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 11 17 1 17 11 18 2 18 12 19 1 19 13 17 2 20 14 16 2 21 15 20 2 22 15 21 1 23 16 22 1 24 18 23 1 25 19 23 2 26 20 24 1 27 21 25 2 28 22 26 1 29 22 27 1 30 22 28 1 31 24 29 1 32 24 30 2 33 25 30 1 34 3 31 1 35 4 32 1 36 8 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1