@MOLECULE 50308769 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 10.9826 -3.6594 1.3353 O.2 1 noname -0.2544 2 C1 11.2791 -4.8418 1.0590 C.2 1 noname 0.1203 3 N1 12.6483 -5.1776 1.0370 N.3 1 noname -0.1231 4 N2 10.2309 -5.7190 0.7983 N.3 1 noname -0.1235 5 C2 13.5710 -4.2094 1.3033 C.2 1 noname -0.0014 6 C3 8.9761 -5.2064 0.7731 C.2 1 noname -0.0032 7 C4 14.9126 -4.7146 1.2754 C.2 1 noname -0.0005 8 C5 13.2607 -2.8037 1.5909 C.2 1 noname -0.0005 9 C6 8.0071 -6.1735 1.1687 C.2 1 noname -0.0218 10 C7 8.6303 -3.8461 0.4010 C.2 1 noname -0.0218 11 C8 15.9543 -3.7743 1.5451 C.2 1 noname 0.0047 12 C9 14.3159 -1.9071 1.8521 C.2 1 noname 0.0047 13 C10 6.6527 -5.7682 1.2013 C.2 1 noname -0.0117 14 C11 7.2935 -3.4520 0.4498 C.2 1 noname -0.0117 15 N3 15.5674 -2.4729 1.8056 N.2 1 noname -0.2542 16 C12 6.3091 -4.4169 0.8483 C.2 1 noname -0.0180 17 C13 4.9389 -4.0074 0.8732 C.2 1 noname 0.0791 18 N4 4.6399 -2.7131 0.5723 N.2 1 noname -0.2467 19 N5 3.8895 -4.8390 1.1505 N.2 1 noname -0.2311 20 C14 3.3949 -2.1899 0.4944 C.2 1 noname 0.0925 21 C15 2.6090 -4.3737 1.1168 C.2 1 noname 0.1486 22 N6 3.3164 -0.9196 0.0430 N.3 1 noname -0.0765 23 C16 2.3287 -3.0563 0.7887 C.2 1 noname 0.0332 24 N7 1.4296 -4.9701 1.3355 N.3 1 noname 0.0757 25 C17 3.2295 0.1825 0.9747 C.3 1 noname 0.0282 26 C18 3.5373 -0.7451 -1.3714 C.3 1 noname 0.0282 27 N8 0.9990 -2.9099 0.8053 N.2 1 noname -0.1446 28 N9 0.5069 -4.0689 1.1391 N.2 1 noname -0.2129 29 C19 1.2246 -6.3147 1.7070 C.3 1 noname 0.0012 30 C20 4.1243 1.3867 0.5342 C.3 1 noname 0.0599 31 C21 4.8522 0.0733 -1.5329 C.3 1 noname 0.0599 32 C22 0.3779 -7.0147 0.6420 C.3 1 noname -0.0446 33 C23 0.4974 -6.3670 3.0521 C.3 1 noname -0.0446 34 O2 5.0992 1.1030 -0.5193 O.3 1 noname -0.3786 35 H1 12.9685 -6.1129 0.8303 H 1 noname 0.1385 36 H2 10.3774 -6.7042 0.6313 H 1 noname 0.1385 37 H3 15.1296 -5.7608 1.0600 H 1 noname 0.0655 38 H4 12.2396 -2.4230 1.6105 H 1 noname 0.0655 39 H5 8.2927 -7.1904 1.4377 H 1 noname 0.0639 40 H6 9.3769 -3.1181 0.0839 H 1 noname 0.0639 41 H7 17.0111 -4.0414 1.5518 H 1 noname 0.0839 42 H8 14.1738 -0.8496 2.0747 H 1 noname 0.0839 43 H9 5.8860 -6.4857 1.4937 H 1 noname 0.0630 44 H10 7.0280 -2.4282 0.1863 H 1 noname 0.0630 45 H11 2.1901 0.5072 0.9267 H 1 noname 0.0459 46 H12 3.6359 -0.2081 1.9077 H 1 noname 0.0459 47 H13 3.6998 -1.7442 -1.7757 H 1 noname 0.0459 48 H14 2.7063 -0.1394 -1.7328 H 1 noname 0.0459 49 H15 2.2230 -6.7468 1.7736 H 1 noname 0.0522 50 H16 3.4587 2.1252 0.0873 H 1 noname 0.0580 51 H17 4.7358 1.6549 1.3957 H 1 noname 0.0580 52 H18 5.6741 -0.6307 -1.4023 H 1 noname 0.0580 53 H19 4.7570 0.6334 -2.4631 H 1 noname 0.0580 54 H20 -0.3744 -7.6367 1.1269 H 1 noname 0.0250 55 H21 -0.1145 -6.2671 0.0202 H 1 noname 0.0250 56 H22 1.0196 -7.6389 0.0202 H 1 noname 0.0250 57 H23 0.3414 -7.4065 3.3406 H 1 noname 0.0250 58 H24 1.0993 -5.8659 3.8102 H 1 noname 0.0250 59 H25 -0.4665 -5.8659 2.9638 H 1 noname 0.0250 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1