@MOLECULE DB07280 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 8.0258 -7.9603 -0.0583 O.3 1 noname -0.3786 2 C1 7.7685 -7.4308 1.2903 C.3 1 noname 0.0599 3 C2 7.3492 -7.4318 -1.2395 C.3 1 noname 0.0599 4 C3 6.3266 -6.8200 1.5088 C.3 1 noname 0.0281 5 C4 6.3070 -6.3094 -0.9864 C.3 1 noname 0.0281 6 N1 5.6064 -6.5862 0.2550 N.3 1 noname -0.0977 7 C5 4.2858 -6.8871 0.1404 C.2 1 noname 0.0207 8 N2 4.0322 -8.1449 -0.3802 N.2 1 noname -0.2592 9 C6 3.2572 -5.9318 0.4495 C.2 1 noname -0.0276 10 C7 2.7819 -8.6104 -0.6153 C.2 1 noname 0.0144 11 C8 1.9506 -6.4082 0.2177 C.2 1 noname -0.0227 12 C9 1.7419 -7.7251 -0.2868 C.2 1 noname -0.0233 13 C10 0.5637 -8.1721 -0.4543 C.1 1 noname -0.0190 14 C11 -0.5231 -8.5835 -0.7189 C.1 1 noname 0.0090 15 C12 -1.6802 -8.9537 -1.1192 C.2 1 noname 0.0508 16 N3 -2.3637 -9.6412 -0.1614 N.2 1 noname -0.2426 17 C13 -2.2014 -8.6492 -2.4363 C.2 1 noname 0.0265 18 C14 -3.6228 -10.0977 -0.3964 C.2 1 noname 0.0459 19 C15 -3.5276 -9.1656 -2.5948 C.2 1 noname 0.0479 20 C16 -1.5286 -7.9103 -3.5264 C.2 1 noname -0.0670 21 N4 -4.1791 -9.8490 -1.6133 N.2 1 noname -0.2441 22 N5 -4.1559 -8.9675 -3.7617 N.3 1 noname -0.1124 23 C17 -2.1608 -7.6660 -4.8142 C.2 1 noname -0.0386 24 C18 -0.1895 -7.3870 -3.3693 C.2 1 noname -0.0386 25 C19 -1.5094 -6.9537 -5.8674 C.2 1 noname -0.0605 26 C20 0.5041 -6.6700 -4.3870 C.2 1 noname -0.0605 27 C21 -0.1852 -6.4723 -5.6215 C.2 1 noname -0.0229 28 N6 0.4398 -5.8019 -6.5990 N.3 1 noname -0.1385 29 C22 0.1583 -4.4255 -6.4794 C.3 1 noname -0.0087 30 C23 -0.0119 -6.2670 -7.8511 C.3 1 noname -0.0087 31 H1 7.8450 -8.3043 1.9378 H 1 noname 0.0580 32 H2 8.4798 -6.6114 1.3943 H 1 noname 0.0580 33 H3 8.1513 -6.9843 -1.8264 H 1 noname 0.0580 34 H4 6.7971 -8.2854 -1.6328 H 1 noname 0.0580 35 H5 5.7309 -7.5685 2.0312 H 1 noname 0.0459 36 H6 6.4547 -5.8273 1.9402 H 1 noname 0.0459 37 H7 6.8485 -5.3784 -0.8187 H 1 noname 0.0459 38 H8 5.5524 -6.3673 -1.7707 H 1 noname 0.0459 39 H9 3.4521 -4.9285 0.8285 H 1 noname 0.0656 40 H10 2.6268 -9.6061 -1.0307 H 1 noname 0.0853 41 H11 1.1015 -5.7582 0.4286 H 1 noname 0.0637 42 H12 -4.1706 -10.6475 0.3690 H 1 noname 0.1062 43 H13 -5.1628 -8.8929 -3.7867 H 1 noname 0.1258 44 H14 -3.6226 -8.8929 -4.6161 H 1 noname 0.1258 45 H15 -3.1701 -8.0339 -4.9986 H 1 noname 0.0629 46 H16 0.3299 -7.5428 -2.4238 H 1 noname 0.0629 47 H17 -2.0044 -6.7838 -6.8235 H 1 noname 0.0639 48 H18 1.5138 -6.2909 -4.2287 H 1 noname 0.0639 49 H19 0.1032 -4.1562 -5.4246 H 1 noname 0.0398 50 H20 0.9489 -3.8497 -6.9605 H 1 noname 0.0398 51 H21 -0.7950 -4.2065 -6.9605 H 1 noname 0.0398 52 H22 -0.0132 -7.3570 -7.8549 H 1 noname 0.0398 53 H23 -1.0229 -5.9017 -8.0311 H 1 noname 0.0398 54 H24 0.6514 -5.9017 -8.6352 H 1 noname 0.0398 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 3 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 22 1 24 19 21 1 25 20 23 2 26 20 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 2 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 18 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1