@MOLECULE DB02301 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 7.2510 -4.1987 8.5210 O.2 1 noname -0.2491 2 C1 6.4762 -3.3661 9.0396 C.2 1 noname 0.1399 3 N1 5.9638 -3.5970 10.2894 N.2 1 noname -0.1539 4 C2 6.1283 -2.1769 8.3262 C.2 1 noname 0.0294 5 C3 5.0999 -2.7410 10.9063 C.2 1 noname -0.0745 6 N2 6.6229 -1.7342 7.0901 N.3 1 noname -0.0835 7 C4 5.1484 -1.3531 8.9778 C.2 1 noname 0.0048 8 N3 4.6910 -1.6245 10.2418 N.3 1 noname 0.0160 9 N4 4.6603 -2.9943 12.1465 N.3 1 noname -0.1229 10 C5 6.0545 -0.6634 6.3649 C.3 1 noname 0.0645 11 C6 7.6588 -2.2695 6.2855 C.3 1 noname 0.0608 12 N5 4.6125 -0.3243 8.3026 N.2 1 noname -0.2263 13 C7 4.9687 0.0096 7.1023 C.2 1 noname 0.0265 14 C8 5.7773 -1.5108 5.1163 C.3 1 noname 0.0255 15 N6 7.0992 -2.1537 4.9182 N.3 1 noname -0.1215 16 C9 6.9274 -3.3778 4.4007 C.2 1 noname -0.0151 17 C10 5.7238 -4.0479 4.5856 C.2 1 noname -0.0506 18 C11 7.9530 -3.9774 3.6791 C.2 1 noname -0.0506 19 C12 5.5456 -5.3177 4.0488 C.2 1 noname -0.0188 20 C13 7.7749 -5.2471 3.1423 C.2 1 noname -0.0188 21 C14 6.5712 -5.9173 3.3272 C.2 1 noname -0.0426 22 C15 6.3931 -7.1870 2.7904 C.2 1 noname 0.0079 23 O2 5.3106 -7.7896 2.9566 O.2 1 noname -0.2962 24 N7 7.3817 -7.7650 2.0947 N.3 1 noname -0.0694 25 C16 7.2011 -9.0530 1.5502 C.3 1 noname 0.1007 26 C17 6.0240 -9.0331 0.5728 C.2 1 noname 0.1440 27 C18 8.4132 -9.4573 0.8439 C.3 1 noname -0.0184 28 O3 5.0317 -9.7658 0.7746 O.2 1 noname -0.2494 29 O4 6.0573 -8.2240 -0.5074 O.3 1 noname -0.2138 30 C19 9.5902 -9.4773 1.8212 C.3 1 noname 0.0355 31 C20 10.8024 -9.8815 1.1150 C.2 1 noname 0.1348 32 O5 11.8869 -9.9636 1.7312 O.2 1 noname -0.2559 33 O6 10.7521 -10.1667 -0.2036 O.3 1 noname -0.2189 34 H1 4.0432 -0.9926 10.6902 H 1 noname 0.1383 35 H2 5.3190 -3.0897 12.9062 H 1 noname 0.1268 36 H3 3.6702 -3.0897 12.3217 H 1 noname 0.1268 37 H4 6.6348 0.2459 6.2086 H 1 noname 0.0545 38 H5 8.5187 -1.6052 6.3719 H 1 noname 0.0609 39 H6 7.7584 -3.3253 6.5375 H 1 noname 0.0609 40 H7 4.3693 0.8368 6.7221 H 1 noname 0.0809 41 H8 5.0563 -2.2889 5.3671 H 1 noname 0.0455 42 H9 5.5924 -0.8486 4.2705 H 1 noname 0.0455 43 H10 4.9195 -3.5777 5.1515 H 1 noname 0.0639 44 H11 8.8969 -3.4519 3.5341 H 1 noname 0.0639 45 H12 4.6017 -5.8431 4.1938 H 1 noname 0.0631 46 H13 8.5791 -5.7173 2.5764 H 1 noname 0.0631 47 H14 8.2399 -7.2440 1.9837 H 1 noname 0.1322 48 H15 7.0410 -9.7232 2.3948 H 1 noname 0.0578 49 H16 8.2409 -10.4821 0.5151 H 1 noname 0.0293 50 H17 8.6077 -8.6750 0.1103 H 1 noname 0.0293 51 H18 6.0819 -8.7568 -1.3056 H 1 noname 0.2213 52 H19 9.7626 -8.4524 2.1500 H 1 noname 0.0373 53 H20 9.3957 -10.2596 2.5549 H 1 noname 0.0373 54 H21 10.7475 -11.1189 -0.3251 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 10 6 1 10 6 11 1 11 7 12 1 12 7 8 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 13 2 17 14 15 1 18 15 16 1 19 16 17 2 20 16 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 20 21 1 25 21 22 1 26 22 23 2 27 22 24 1 28 25 24 1 29 25 26 1 30 25 27 1 31 26 28 2 32 26 29 1 33 27 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 33 54 1 @SUBSTRUCTURE 1 noname 1