@MOLECULE 118970 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.2862 -2.9208 -1.5306 O.3 1 noname -0.3786 2 C1 3.8442 -1.5762 -1.6647 C.3 1 noname 0.0599 3 C2 1.8579 -3.1212 -1.2734 C.3 1 noname 0.0599 4 C3 3.1966 -0.5224 -0.7044 C.3 1 noname 0.0281 5 C4 1.0565 -1.8474 -0.8684 C.3 1 noname 0.0281 6 N1 1.9297 -0.9649 -0.1300 N.3 1 noname -0.0906 7 C5 1.5761 -0.6533 1.1637 C.2 1 noname 0.0454 8 N2 1.4058 -1.6989 2.0261 N.2 1 noname -0.2398 9 C6 1.3901 0.6678 1.6722 C.2 1 noname -0.0130 10 C7 1.1438 -1.5869 3.3556 C.2 1 noname 0.0500 11 C8 1.1646 0.7796 3.0927 C.2 1 noname 0.0541 12 C9 1.3837 1.8291 0.8924 C.2 1 noname -0.0070 13 N3 1.0546 -0.3270 3.8534 N.2 1 noname -0.2499 14 C10 1.0201 2.0217 3.7647 C.2 1 noname -0.0038 15 C11 1.2132 3.1051 1.5307 C.2 1 noname -0.0311 16 C12 1.0599 3.1698 2.9622 C.2 1 noname -0.0216 17 C13 1.2013 4.3105 0.7507 C.2 1 noname -0.0206 18 C14 1.9766 4.3751 -0.4629 C.2 1 noname 0.0106 19 C15 0.4170 5.4510 1.1768 C.2 1 noname -0.0267 20 C16 1.9146 5.5702 -1.1852 C.2 1 noname 0.0438 21 C17 0.3779 6.6577 0.4537 C.2 1 noname 0.0021 22 N4 2.5180 5.8972 -2.3378 N.2 1 noname -0.2007 23 C18 1.1547 6.6561 -0.7390 C.2 1 noname 0.0270 24 C19 2.1460 7.1649 -2.6080 C.2 1 noname 0.1318 25 O2 1.3141 7.6389 -1.6392 O.3 1 noname -0.3546 26 N5 2.5404 7.8623 -3.6821 N.3 1 noname -0.0643 27 H1 4.8874 -1.6828 -1.3676 H 1 noname 0.0580 28 H2 3.5954 -1.2779 -2.6832 H 1 noname 0.0580 29 H3 1.4579 -3.4498 -2.2326 H 1 noname 0.0580 30 H4 1.8333 -3.7916 -0.4142 H 1 noname 0.0580 31 H5 3.8628 -0.4125 0.1513 H 1 noname 0.0459 32 H6 2.9360 0.3474 -1.3075 H 1 noname 0.0459 33 H7 0.7937 -1.3071 -1.7779 H 1 noname 0.0459 34 H8 0.2772 -2.1443 -0.1664 H 1 noname 0.0459 35 H9 1.0118 -2.4630 3.9905 H 1 noname 0.1062 36 H10 1.5087 1.7418 -0.1869 H 1 noname 0.0637 37 H11 0.8851 2.0906 4.8441 H 1 noname 0.0645 38 H12 0.9697 4.1341 3.4624 H 1 noname 0.0629 39 H13 2.5892 3.5482 -0.8223 H 1 noname 0.0652 40 H14 -0.1752 5.3984 2.0904 H 1 noname 0.0630 41 H15 -0.2028 7.5175 0.7879 H 1 noname 0.0651 42 H16 1.8679 8.1252 -4.3884 H 1 noname 0.1278 43 H17 3.5101 8.1252 -3.7854 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 11 14 2 15 11 13 1 16 12 15 1 17 14 16 1 18 15 17 1 19 15 16 2 20 17 18 2 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 1 25 20 23 2 26 21 23 1 27 22 24 2 28 23 25 1 29 24 26 1 30 24 25 1 31 2 27 1 32 2 28 1 33 3 29 1 34 3 30 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 10 35 1 40 12 36 1 41 14 37 1 42 16 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 26 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1