@MOLECULE DB03808 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7192 -1.2278 -0.3001 O.3 1 noname -0.2742 2 C1 0.1295 -0.2002 -0.5146 C.2 1 noname 0.0040 3 C2 -1.8697 -0.7563 0.3857 C.3 1 noname 0.0534 4 C3 1.1033 0.1055 0.4290 C.2 1 noname -0.0216 5 C4 0.0297 0.5523 -1.6791 C.2 1 noname -0.0216 6 C5 -2.8317 -1.9209 0.6288 C.3 1 noname -0.0291 7 C6 1.9773 1.1636 0.2082 C.2 1 noname -0.0263 8 C7 0.9036 1.6104 -1.8999 C.2 1 noname -0.0263 9 C8 -4.0713 -1.4128 1.3678 C.3 1 noname -0.0510 10 C9 1.8774 1.9160 -0.9563 C.2 1 noname -0.0374 11 C10 -5.0332 -2.5775 1.6109 C.3 1 noname -0.0510 12 C11 2.7325 2.9513 -1.1724 C.2 1 noname -0.0796 13 C12 -6.2728 -2.0694 2.3499 C.3 1 noname -0.0291 14 N1 2.6409 3.6415 -2.2405 N.2 1 noname -0.2748 15 N2 3.6502 3.2394 -0.2831 N.3 1 noname -0.1376 16 C13 -7.2348 -3.2341 2.5930 C.3 1 noname 0.0534 17 O2 -8.3852 -2.7625 3.2789 O.3 1 noname -0.2742 18 C14 -9.2340 -3.7901 3.4934 C.2 1 noname 0.0040 19 C15 -10.4379 -3.5712 4.1529 C.2 1 noname -0.0216 20 C16 -8.9041 -5.0672 3.0547 C.2 1 noname -0.0216 21 C17 -11.3118 -4.6293 4.3737 C.2 1 noname -0.0263 22 C18 -9.7781 -6.1253 3.2755 C.2 1 noname -0.0263 23 C19 -10.9819 -5.9063 3.9350 C.2 1 noname -0.0374 24 C20 -11.8370 -6.9416 4.1511 C.2 1 noname -0.0796 25 N3 -11.5343 -8.1130 3.7487 N.2 1 noname -0.2748 26 N4 -12.9715 -6.7353 4.7727 N.3 1 noname -0.1376 27 H1 -1.5090 -0.4086 1.3538 H 1 noname 0.0571 28 H2 -2.3509 -0.0582 -0.2993 H 1 noname 0.0571 29 H3 1.1816 -0.4846 1.3421 H 1 noname 0.0650 30 H4 -0.7339 0.3126 -2.4190 H 1 noname 0.0650 31 H5 -3.1670 -2.2618 -0.3507 H 1 noname 0.0290 32 H6 -2.3251 -2.6121 1.3024 H 1 noname 0.0290 33 H7 2.7409 1.4033 0.9481 H 1 noname 0.0631 34 H8 0.8253 2.2004 -2.8131 H 1 noname 0.0631 35 H9 -3.7360 -1.0720 2.3474 H 1 noname 0.0267 36 H10 -4.5779 -0.7216 0.6943 H 1 noname 0.0267 37 H11 -5.3685 -2.9184 0.6314 H 1 noname 0.0267 38 H12 -4.5266 -3.2687 2.2845 H 1 noname 0.0267 39 H13 -5.9375 -1.7285 3.3294 H 1 noname 0.0290 40 H14 -6.7794 -1.3782 1.6763 H 1 noname 0.0290 41 H15 2.5727 3.0231 -3.0361 H 1 noname 0.1888 42 H16 4.2659 2.5159 0.0598 H 1 noname 0.1257 43 H17 3.7420 4.1849 0.0598 H 1 noname 0.1257 44 H18 -7.5955 -3.5817 1.6250 H 1 noname 0.0571 45 H19 -6.7536 -3.9321 3.2781 H 1 noname 0.0571 46 H20 -10.6966 -2.5698 4.4968 H 1 noname 0.0650 47 H21 -7.9601 -5.2389 2.5375 H 1 noname 0.0650 48 H22 -12.2558 -4.4576 4.8909 H 1 noname 0.0631 49 H23 -9.5194 -7.1267 2.9315 H 1 noname 0.0631 50 H24 -11.3793 -8.7133 4.5461 H 1 noname 0.1888 51 H25 -13.2524 -5.7952 5.0123 H 1 noname 0.1257 52 H26 -13.5654 -7.5163 5.0123 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 21 23 2 24 22 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 3 27 1 29 3 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 11 37 1 39 11 38 1 40 13 39 1 41 13 40 1 42 14 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 19 46 1 48 20 47 1 49 21 48 1 50 22 49 1 51 25 50 1 52 26 51 1 53 26 52 1 @SUBSTRUCTURE 1 noname 1