@MOLECULE 50400359 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 8.4225 -2.8768 0.3870 O.2 1 noname -0.2747 2 C1 7.2264 -2.6609 0.6793 C.2 1 noname 0.0382 3 N1 6.3528 -2.3237 -0.2792 N.3 1 noname -0.1344 4 N2 6.8179 -2.7667 1.9511 N.3 1 noname -0.0587 5 C2 5.0707 -2.0923 0.0342 C.2 1 noname -0.0036 6 C3 7.7138 -2.4914 3.0046 C.3 1 noname 0.0011 7 C4 4.5033 -2.7908 1.1485 C.2 1 noname -0.0223 8 C5 4.3329 -1.1598 -0.7592 C.2 1 noname -0.0223 9 C6 7.0009 -2.6859 4.3443 C.3 1 noname -0.0521 10 C7 3.1408 -2.5356 1.4858 C.2 1 noname -0.0122 11 C8 2.9764 -0.9162 -0.4103 C.2 1 noname -0.0122 12 C9 2.3736 -1.5885 0.7166 C.2 1 noname -0.0185 13 C10 1.0108 -1.3194 1.0462 C.2 1 noname 0.0726 14 N3 0.3220 -0.3886 0.3121 N.2 1 noname -0.2294 15 N4 0.3134 -1.9957 2.0129 N.2 1 noname -0.2464 16 C11 -1.0042 -0.1441 0.4246 C.2 1 noname 0.0538 17 C12 -1.0122 -1.7928 2.1736 C.2 1 noname 0.0336 18 N5 -1.5486 0.7272 -0.4741 N.3 1 noname -0.0900 19 C13 -1.7083 -0.8928 1.3865 C.2 1 noname 0.0068 20 C14 -1.9235 -2.4784 3.0825 C.3 1 noname 0.0493 21 C15 -1.6714 2.1416 -0.1721 C.3 1 noname 0.0281 22 C16 -1.8140 0.1886 -1.7867 C.3 1 noname 0.0281 23 C17 -3.1321 -0.9658 1.6869 C.3 1 noname 0.0365 24 N6 -3.0949 -1.6713 2.9242 N.3 1 noname -0.0535 25 C18 -1.2683 3.0228 -1.4004 C.3 1 noname 0.0599 26 C19 -0.8805 0.9388 -2.7891 C.3 1 noname 0.0599 27 C20 -3.9322 -1.3657 3.9588 C.2 1 noname 0.0861 28 O2 -0.4957 2.2869 -2.4039 O.3 1 noname -0.3786 29 N7 -4.6679 -2.3512 4.5718 N.2 1 noname -0.2332 30 N8 -4.0260 -0.0946 4.4703 N.2 1 noname -0.2332 31 C21 -5.4679 -2.1015 5.6575 C.2 1 noname 0.0098 32 C22 -4.7972 0.2117 5.5513 C.2 1 noname 0.0098 33 C23 -5.5545 -0.7991 6.1985 C.2 1 noname -0.0290 34 H1 6.6607 -2.2440 -1.2378 H 1 noname 0.1384 35 H2 5.8607 -3.0463 2.1114 H 1 noname 0.1323 36 H3 8.4957 -3.2464 2.9230 H 1 noname 0.0430 37 H4 7.9633 -1.4352 2.9026 H 1 noname 0.0430 38 H5 5.0949 -3.5005 1.7267 H 1 noname 0.0639 39 H6 4.7916 -0.6492 -1.6059 H 1 noname 0.0639 40 H7 6.8930 -3.7514 4.5471 H 1 noname 0.0243 41 H8 7.5866 -2.2224 5.1382 H 1 noname 0.0243 42 H9 6.0153 -2.2224 4.3020 H 1 noname 0.0243 43 H10 2.6885 -3.0614 2.3266 H 1 noname 0.0630 44 H11 2.3973 -0.2125 -1.0082 H 1 noname 0.0630 45 H12 -2.1343 -3.4729 2.6892 H 1 noname 0.0502 46 H13 -1.5598 -2.3619 4.1034 H 1 noname 0.0502 47 H14 -2.7336 2.2992 0.0147 H 1 noname 0.0459 48 H15 -0.9456 2.3252 0.6201 H 1 noname 0.0459 49 H16 -1.5116 -0.8579 -1.7482 H 1 noname 0.0459 50 H17 -2.8477 0.4492 -2.0144 H 1 noname 0.0459 51 H18 -3.5070 0.0401 1.8759 H 1 noname 0.0488 52 H19 -3.6194 -1.5985 0.9450 H 1 noname 0.0488 53 H20 -2.1889 3.3056 -1.9109 H 1 noname 0.0580 54 H21 -0.5884 3.7929 -1.0361 H 1 noname 0.0580 55 H22 0.0623 0.3923 -2.8121 H 1 noname 0.0580 56 H23 -1.4512 1.0800 -3.7070 H 1 noname 0.0580 57 H24 -6.0300 -2.9309 6.0868 H 1 noname 0.0841 58 H25 -4.8081 1.2469 5.8923 H 1 noname 0.0841 59 H26 -6.1735 -0.5853 7.0699 H 1 noname 0.0655 @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 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 24 1 29 24 27 1 30 25 28 1 31 26 28 1 32 27 29 2 33 27 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 3 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1