@MOLECULE DB07393 48 52 1 SMALL USER_CHARGES @ATOM 1 P1 2.0373 1.6158 -0.1087 P.3 1 noname -0.0315 2 C1 3.4607 2.4659 0.1146 C.2 1 noname -0.0459 3 C2 1.8557 0.0231 -0.5169 C.2 1 noname 0.0465 4 C3 0.5469 2.1357 0.3754 C.2 1 noname 0.0465 5 C4 3.4646 3.8704 0.4405 C.2 1 noname -0.0291 6 C5 4.7804 1.8990 -0.0156 C.2 1 noname -0.0291 7 C6 2.7807 -1.0044 -1.0137 C.2 1 noname 0.0127 8 C7 0.4553 -0.1703 -0.2960 C.2 1 noname -0.0173 9 C8 0.0709 3.3828 0.8943 C.2 1 noname 0.0127 10 C9 -0.2453 0.9818 0.1924 C.2 1 noname -0.0173 11 C10 4.6376 4.6594 0.6941 C.2 1 noname -0.0497 12 C11 6.0044 2.6161 0.1720 C.2 1 noname -0.0497 13 N1 2.3593 -2.3004 -1.3260 N.2 1 noname -0.2451 14 C12 4.1688 -0.7476 -1.2110 C.2 1 noname -0.0168 15 C13 -0.2985 -1.4636 -0.4946 C.3 1 noname 0.0107 16 N2 -1.1686 3.9197 0.5514 N.2 1 noname -0.2451 17 C14 0.8449 4.1525 1.7959 C.2 1 noname -0.0168 18 C15 -1.6953 0.9263 0.6321 C.3 1 noname 0.0107 19 C16 5.8957 3.9920 0.5393 C.2 1 noname -0.0317 20 C17 3.1453 -3.3438 -1.7791 C.2 1 noname -0.0018 21 C18 5.0391 -1.7717 -1.6595 C.2 1 noname -0.0400 22 C19 -1.3714 -1.6715 0.6095 C.3 1 noname -0.0489 23 C20 -1.6381 5.1736 0.8812 C.2 1 noname -0.0018 24 C21 0.4591 5.4791 2.1200 C.2 1 noname -0.0400 25 C22 -2.3686 -0.4811 0.6373 C.3 1 noname -0.0489 26 C23 4.5307 -3.0668 -1.9418 C.2 1 noname -0.0284 27 C24 -0.7809 5.9966 1.6592 C.2 1 noname -0.0284 28 H1 2.5016 4.3775 0.5001 H 1 noname 0.0622 29 H2 4.8591 0.8437 -0.2767 H 1 noname 0.0622 30 H3 4.5764 5.7073 0.9878 H 1 noname 0.0622 31 H4 6.9744 2.1366 0.0411 H 1 noname 0.0622 32 H5 4.5707 0.2466 -1.0160 H 1 noname 0.0645 33 H6 -0.8330 -1.3545 -1.4383 H 1 noname 0.0316 34 H7 0.4375 -2.2585 -0.3740 H 1 noname 0.0316 35 H8 1.7414 3.7221 2.2422 H 1 noname 0.0645 36 H9 -1.6809 1.2528 1.6719 H 1 noname 0.0316 37 H10 -2.2327 1.5102 -0.1151 H 1 noname 0.0316 38 H11 6.8124 4.5569 0.7089 H 1 noname 0.0622 39 H12 2.7036 -4.3170 -1.9930 H 1 noname 0.0839 40 H13 6.1013 -1.5629 -1.7876 H 1 noname 0.0623 41 H14 -1.9469 -2.5511 0.3208 H 1 noname 0.0270 42 H15 -0.8426 -1.6550 1.5625 H 1 noname 0.0270 43 H16 -2.6251 5.4941 0.5478 H 1 noname 0.0839 44 H17 1.1175 6.1027 2.7249 H 1 noname 0.0623 45 H18 -2.8896 -0.5570 1.5917 H 1 noname 0.0270 46 H19 -2.9284 -0.5455 -0.2958 H 1 noname 0.0270 47 H20 5.2059 -3.8508 -2.2846 H 1 noname 0.0638 48 H21 -1.0727 7.0186 1.9011 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 2 8 4 9 1 9 4 10 2 10 5 11 1 11 6 12 2 12 7 13 2 13 7 14 1 14 8 15 1 15 8 10 1 16 9 16 2 17 9 17 1 18 10 18 1 19 11 19 2 20 12 19 1 21 13 20 1 22 14 21 2 23 15 22 1 24 16 23 1 25 17 24 2 26 18 25 1 27 20 26 2 28 21 26 1 29 22 25 1 30 23 27 2 31 24 27 1 32 5 28 1 33 6 29 1 34 11 30 1 35 12 31 1 36 14 32 1 37 15 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 27 48 1 @SUBSTRUCTURE 1 noname 1