@MOLECULE 127421 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.7556 0.0601 1.5328 O.2 1 noname -0.2509 2 C1 5.5283 0.2916 1.5855 C.2 1 noname 0.1315 3 N1 4.8669 1.1623 0.7746 N.3 1 noname -0.0966 4 N2 4.6745 -0.2850 2.4522 N.3 1 noname -0.1028 5 C2 3.5665 1.1488 1.1445 C.2 1 noname 0.0661 6 C3 5.3862 1.9314 -0.3295 C.3 1 noname 0.0261 7 C4 3.4746 0.2584 2.2222 C.2 1 noname 0.0538 8 C5 4.9846 -1.2687 3.4136 C.3 1 noname 0.0008 9 C6 2.4190 1.7982 0.6449 C.2 1 noname 0.0541 10 C7 5.6321 3.4421 0.0274 C.3 1 noname -0.0232 11 C8 6.4642 1.2115 -1.2077 C.3 1 noname -0.0232 12 C9 2.2687 0.0604 2.9183 C.2 1 noname 0.0380 13 N3 2.3764 2.5452 -0.4958 N.2 1 noname -0.2180 14 C10 1.2049 1.5982 1.3761 C.2 1 noname 0.0266 15 C11 6.9322 4.0545 -0.5754 C.3 1 noname 0.0073 16 C12 7.8898 1.6382 -0.7493 C.3 1 noname 0.0073 17 N4 1.1860 0.7695 2.4689 N.2 1 noname -0.2298 18 C13 1.2141 3.1038 -0.9560 C.2 1 noname 0.0258 19 C14 0.0122 2.2008 0.9425 C.2 1 noname 0.0047 20 N5 8.0982 3.1179 -0.6770 N.3 1 noname -0.0711 21 C15 1.2434 3.8297 -2.1627 C.2 1 noname -0.0312 22 C16 0.0087 2.9623 -0.2286 C.2 1 noname -0.0029 23 C17 9.3433 3.6124 -0.7034 C.2 1 noname 0.0404 24 C18 2.4443 4.5234 -2.5457 C.2 1 noname 0.0183 25 C19 0.0866 3.8850 -3.0248 C.2 1 noname -0.0189 26 O2 10.3215 2.8387 -0.7880 O.2 1 noname -0.2964 27 C20 9.5575 5.0549 -0.6333 C.3 1 noname 0.0097 28 N6 2.4171 5.2202 -3.7324 N.2 1 noname -0.2592 29 C21 0.0855 4.6192 -4.2394 C.2 1 noname -0.0270 30 C22 1.3023 5.2802 -4.5549 C.2 1 noname 0.0324 31 N7 1.3759 5.9883 -5.6902 N.3 1 noname -0.1027 32 C23 2.3949 5.4595 -6.5088 C.3 1 noname -0.0073 33 C24 1.6677 7.3340 -5.3866 C.3 1 noname -0.0073 34 H1 4.5036 1.9074 -0.9688 H 1 noname 0.0477 35 H2 4.8538 -0.8539 4.4131 H 1 noname 0.0404 36 H3 4.3211 -2.1239 3.2855 H 1 noname 0.0404 37 H4 6.0187 -1.5887 3.2855 H 1 noname 0.0404 38 H5 4.8115 3.9927 -0.4325 H 1 noname 0.0296 39 H6 5.7708 3.4726 1.1081 H 1 noname 0.0296 40 H7 6.3771 0.1447 -1.0018 H 1 noname 0.0296 41 H8 6.3402 1.5821 -2.2252 H 1 noname 0.0296 42 H9 2.1772 -0.6139 3.7698 H 1 noname 0.0857 43 H10 6.6965 4.3159 -1.6070 H 1 noname 0.0436 44 H11 7.2574 4.8267 0.1218 H 1 noname 0.0436 45 H12 8.0025 1.2881 0.2767 H 1 noname 0.0436 46 H13 8.5786 1.2948 -1.5212 H 1 noname 0.0436 47 H14 -0.9082 2.0779 1.5134 H 1 noname 0.0646 48 H15 -0.9133 3.4351 -0.5671 H 1 noname 0.0646 49 H16 3.3564 4.5212 -1.9488 H 1 noname 0.0847 50 H17 -0.8223 3.3510 -2.7477 H 1 noname 0.0631 51 H18 9.6036 5.3652 0.4106 H 1 noname 0.0324 52 H19 10.4948 5.3076 -1.1291 H 1 noname 0.0324 53 H20 8.7341 5.5690 -1.1291 H 1 noname 0.0324 54 H21 -0.7904 4.6719 -4.8860 H 1 noname 0.0656 55 H22 3.1870 5.0485 -5.8830 H 1 noname 0.0398 56 H23 1.9827 4.6707 -7.1381 H 1 noname 0.0398 57 H24 2.8026 6.2506 -7.1381 H 1 noname 0.0398 58 H25 1.6960 7.4645 -4.3048 H 1 noname 0.0398 59 H26 2.6361 7.6002 -5.8102 H 1 noname 0.0398 60 H27 0.8966 7.9775 -5.8102 H 1 noname 0.0398 @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 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1