@MOLECULE DB03507 51 55 1 SMALL USER_CHARGES @ATOM 1 S1 2.0818 -1.7907 0.2235 S.2 1 noname -0.0923 2 C1 1.2579 -0.3646 -0.1977 C.2 1 noname 0.0399 3 N1 0.2656 0.3556 0.4854 N.3 1 noname -0.1357 4 N2 1.3684 0.4981 -1.3989 N.3 1 noname 0.0678 5 C2 -0.1904 1.4446 -0.1429 C.2 1 noname 0.0323 6 C3 -0.3478 0.2816 1.6700 C.2 1 noname 0.0647 7 C4 0.4594 1.6717 -1.4181 C.2 1 noname 0.0670 8 C5 2.6502 0.5380 -2.1497 C.3 1 noname 0.0145 9 C6 -1.1528 2.1534 0.5717 C.2 1 noname 0.0419 10 C7 -1.1998 1.3550 1.7228 C.2 1 noname 0.0211 11 C8 -0.2874 -0.5487 2.8015 C.2 1 noname 0.0259 12 O1 0.3033 2.5742 -2.2688 O.2 1 noname -0.2808 13 C9 3.6028 1.5873 -1.5705 C.3 1 noname -0.0266 14 S2 -1.9798 1.3065 3.2720 S.3 1 noname -0.2294 15 C10 -1.1266 -0.1336 3.8651 C.2 1 noname 0.0396 16 C11 4.9965 1.5301 -2.2052 C.3 1 noname -0.0004 17 C12 -1.2449 -0.7285 5.1756 C.2 1 noname -0.0063 18 N3 5.9997 2.2088 -1.3466 N.3 1 noname -0.2986 19 C13 -2.1643 -0.1579 6.1314 C.2 1 noname 0.0484 20 C14 -0.4546 -1.8802 5.5566 C.2 1 noname -0.0039 21 C15 7.2020 2.5644 -2.1902 C.3 1 noname 0.0219 22 C16 6.2728 1.4887 -0.0336 C.3 1 noname 0.0219 23 C17 -2.2985 -0.7247 7.4338 C.2 1 noname 0.0415 24 C18 -0.5824 -2.4517 6.8543 C.2 1 noname -0.0266 25 C19 8.5973 2.3896 -1.4923 C.3 1 noname 0.0595 26 C20 7.5502 0.5979 -0.0542 C.3 1 noname 0.0595 27 N4 -3.1298 -0.2129 8.2999 N.2 1 noname -0.0147 28 C21 -1.5059 -1.8621 7.7705 C.2 1 noname 0.0338 29 O2 8.7269 1.2867 -0.5507 O.3 1 noname -0.3786 30 O3 -3.2302 -0.6849 9.3602 O.2 1 noname -0.1447 31 O4 -3.8266 0.7958 7.9880 O.3 1 noname -0.1447 32 H1 3.1169 -0.4345 -1.9935 H 1 noname 0.0441 33 H2 2.3944 0.8641 -3.1579 H 1 noname 0.0441 34 H3 -1.7021 3.0578 0.3099 H 1 noname 0.0659 35 H4 0.3503 -1.4314 2.8498 H 1 noname 0.0658 36 H5 3.1857 2.5570 -1.8425 H 1 noname 0.0293 37 H6 3.7371 1.3269 -0.5207 H 1 noname 0.0293 38 H7 5.2905 0.4809 -2.2353 H 1 noname 0.0431 39 H8 4.9514 2.1100 -3.1270 H 1 noname 0.0431 40 H9 -2.7649 0.7121 5.8662 H 1 noname 0.0653 41 H10 0.2495 -2.3252 4.8535 H 1 noname 0.0629 42 H11 7.1824 1.8506 -3.0137 H 1 noname 0.0454 43 H12 7.0935 3.6303 -2.3902 H 1 noname 0.0454 44 H13 6.4628 2.2774 0.6944 H 1 noname 0.0454 45 H14 5.4305 0.8108 0.1047 H 1 noname 0.0454 46 H15 0.0122 -3.3196 7.1394 H 1 noname 0.0623 47 H16 9.3116 2.1419 -2.2775 H 1 noname 0.0579 48 H17 8.7517 3.2741 -0.8743 H 1 noname 0.0579 49 H18 7.7913 0.3547 0.9806 H 1 noname 0.0579 50 H19 7.3756 -0.2007 -0.7753 H 1 noname 0.0579 51 H20 -1.6096 -2.2967 8.7647 H 1 noname 0.0647 @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 2 9 5 7 1 10 6 10 2 11 6 11 1 12 7 12 2 13 8 13 1 14 9 10 1 15 10 14 1 16 11 15 2 17 13 16 1 18 14 15 1 19 15 17 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 2 31 24 28 1 32 25 29 1 33 26 29 1 34 27 30 2 35 27 31 1 36 8 32 1 37 8 33 1 38 9 34 1 39 11 35 1 40 13 36 1 41 13 37 1 42 16 38 1 43 16 39 1 44 19 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1