@MOLECULE DB07457 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.2945 0.6643 -0.7703 O.2 1 noname -0.2861 2 C1 3.3865 -0.5081 -0.3467 C.2 1 noname 0.0708 3 N1 4.5710 -1.2074 0.1215 N.3 1 noname 0.0785 4 C2 2.3423 -1.4934 -0.2045 C.2 1 noname 0.0674 5 C3 3.9968 -1.9142 1.2651 C.2 1 noname 0.0707 6 C4 2.6185 -2.1799 0.9177 C.2 1 noname 0.0672 7 C5 1.2998 -1.6356 -1.1419 C.2 1 noname -0.0137 8 O2 4.5786 -2.2255 2.3268 O.2 1 noname -0.2861 9 C6 1.7928 -2.9705 1.7246 C.2 1 noname -0.0153 10 C7 0.6445 -2.8115 -1.5413 C.2 1 noname -0.0226 11 C8 0.7450 -0.6229 -1.9499 C.2 1 noname -0.0777 12 C9 2.1421 -4.0493 2.5456 C.2 1 noname -0.0238 13 C10 0.4259 -2.7710 1.9599 C.2 1 noname -0.0823 14 C11 -0.2744 -2.4461 -2.5559 C.2 1 noname -0.0800 15 C12 0.7666 -4.1697 -1.1165 C.2 1 noname -0.0369 16 N2 -0.1852 -1.1295 -2.7832 N.3 1 noname -0.0474 17 C13 0.9784 -4.4488 3.2395 C.2 1 noname -0.0834 18 C14 3.3722 -4.7438 2.7069 C.2 1 noname -0.0371 19 N3 -0.0366 -3.6637 2.8597 N.3 1 noname -0.0548 20 C15 -1.1418 -3.3933 -3.1781 C.2 1 noname -0.0423 21 C16 -0.1044 -5.1259 -1.7149 C.2 1 noname -0.0535 22 C17 -0.9341 -0.4001 -3.7295 C.3 1 noname -0.0580 23 C18 0.9776 -5.5441 4.1521 C.2 1 noname -0.0434 24 C19 3.3902 -5.8710 3.5881 C.2 1 noname -0.0536 25 C20 -1.0427 -4.7447 -2.7236 C.2 1 noname -0.0508 26 C21 -0.1855 -0.3766 -5.0637 C.3 1 noname -0.0246 27 C22 2.2117 -6.2592 4.3098 C.2 1 noname -0.0511 28 C23 -0.9981 0.4147 -6.0905 C.3 1 noname -0.0061 29 N4 -0.2828 0.4372 -7.3654 N.3 1 noname -0.3304 30 H1 5.5138 -1.2034 -0.2407 H 1 noname 0.1407 31 H2 1.0065 0.4351 -1.9322 H 1 noname 0.0798 32 H3 -0.2036 -2.0109 1.4974 H 1 noname 0.0795 33 H4 1.4974 -4.4656 -0.3638 H 1 noname 0.0629 34 H5 4.2681 -4.4240 2.1748 H 1 noname 0.0629 35 H6 -0.9871 -3.7329 3.1942 H 1 noname 0.1522 36 H7 -1.8431 -3.1001 -3.9594 H 1 noname 0.0642 37 H8 -0.0521 -6.1667 -1.3954 H 1 noname 0.0622 38 H9 -1.8553 -0.9664 -3.8667 H 1 noname 0.0473 39 H10 -0.9728 0.6185 -3.3436 H 1 noname 0.0473 40 H11 0.0782 -5.8211 4.7021 H 1 noname 0.0642 41 H12 4.3117 -6.4401 3.7109 H 1 noname 0.0622 42 H13 -1.6974 -5.5014 -3.1559 H 1 noname 0.0623 43 H14 0.7373 0.1789 -4.8969 H 1 noname 0.0295 44 H15 -0.1452 -1.4059 -5.4200 H 1 noname 0.0295 45 H16 2.2545 -7.1109 4.9886 H 1 noname 0.0623 46 H17 -1.9212 -0.1352 -6.2738 H 1 noname 0.0426 47 H18 -1.0386 1.4496 -5.7507 H 1 noname 0.0426 48 H19 -0.7986 0.4450 -8.2337 H 1 noname 0.1184 49 H20 0.7271 0.4450 -7.3777 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 6 9 1 10 7 10 1 11 7 11 2 12 9 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 16 22 1 24 17 23 1 25 17 19 1 26 18 24 2 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 2 31 24 27 1 32 26 28 1 33 28 29 1 34 3 30 1 35 11 31 1 36 13 32 1 37 15 33 1 38 18 34 1 39 19 35 1 40 20 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1