@MOLECULE 127451 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.5021 -2.5339 2.0221 O.2 1 noname -0.2505 2 C1 1.5604 -1.2881 2.1053 C.2 1 noname 0.1326 3 N1 1.7033 -0.4566 1.0363 N.3 1 noname -0.0963 4 N2 1.4898 -0.6045 3.2617 N.3 1 noname -0.1001 5 C2 1.7080 0.8011 1.5375 C.2 1 noname 0.0669 6 C3 1.8295 -0.8084 -0.3681 C.3 1 noname 0.0280 7 C4 1.6013 0.6860 2.9307 C.2 1 noname 0.0541 8 C5 1.3307 -1.1391 4.5567 C.3 1 noname 0.0355 9 C6 1.8127 2.0699 0.9361 C.2 1 noname 0.0581 10 C7 3.3208 -0.7557 -0.8620 C.3 1 noname -0.0129 11 C8 0.9246 -1.9903 -0.8578 C.3 1 noname -0.0129 12 C9 1.6260 1.8167 3.7680 C.2 1 noname 0.0386 13 C10 -0.1598 -1.2444 4.8855 C.3 1 noname 0.0569 14 N3 1.8508 2.3026 -0.3966 N.2 1 noname -0.2027 15 C11 1.8415 3.2016 1.8085 C.2 1 noname 0.0356 16 C12 3.6800 -1.8970 -1.8505 C.3 1 noname 0.0482 17 C13 1.7583 -3.2847 -0.9080 C.3 1 noname 0.0482 18 N4 1.7581 3.0222 3.1529 N.2 1 noname -0.2282 19 O2 -0.3200 -1.7829 6.1896 O.3 1 noname -0.3949 20 C14 1.8618 3.5653 -0.9334 C.2 1 noname 0.0369 21 C15 1.9421 4.5251 1.3026 C.2 1 noname 0.0095 22 O3 3.0679 -3.2005 -1.5657 O.3 1 noname -0.3811 23 C16 1.6036 3.5527 -2.3226 C.2 1 noname 0.0410 24 C17 1.9605 4.7266 -0.0999 C.2 1 noname 0.0118 25 N5 2.1891 2.6921 -3.1737 N.2 1 noname -0.2872 26 C18 0.5504 4.1900 -2.9638 C.2 1 noname 0.0108 27 N6 1.5321 2.7196 -4.2922 N.3 1 noname -0.0252 28 C19 0.5212 3.5866 -4.2138 C.2 1 noname -0.0718 29 H1 1.3262 0.0418 -0.8284 H 1 noname 0.0478 30 H2 1.7393 -2.1483 4.5043 H 1 noname 0.0464 31 H3 1.7758 -0.4051 5.2285 H 1 noname 0.0464 32 H4 3.4205 0.1693 -1.4301 H 1 noname 0.0306 33 H5 3.9393 -0.9231 0.0197 H 1 noname 0.0306 34 H6 0.1592 -2.1442 -0.0971 H 1 noname 0.0306 35 H7 0.6354 -1.7680 -1.8849 H 1 noname 0.0306 36 H8 1.5456 1.7608 4.8536 H 1 noname 0.0857 37 H9 -0.5667 -0.2345 4.9358 H 1 noname 0.0577 38 H10 -0.6032 -1.9776 4.2117 H 1 noname 0.0577 39 H11 3.2672 -1.6110 -2.8179 H 1 noname 0.0566 40 H12 4.7505 -2.0732 -1.7453 H 1 noname 0.0566 41 H13 1.9939 -3.5348 0.1264 H 1 noname 0.0566 42 H14 1.1943 -3.9856 -1.5234 H 1 noname 0.0566 43 H15 -0.3142 -2.7417 6.1429 H 1 noname 0.2100 44 H16 2.0044 5.3752 1.9820 H 1 noname 0.0646 45 H17 2.0466 5.7293 -0.5186 H 1 noname 0.0646 46 H18 -0.0985 4.9763 -2.5780 H 1 noname 0.0660 47 H19 1.7697 2.1559 -5.0959 H 1 noname 0.1747 48 H20 -0.1923 3.7674 -5.0177 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 17 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 10 32 1 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 16 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 19 43 1 48 21 44 1 49 24 45 1 50 26 46 1 51 27 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1