@MOLECULE DB01946 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.2962 0.6648 -0.7729 O.2 1 noname -0.2861 2 C1 3.3868 -0.5075 -0.3485 C.2 1 noname 0.0708 3 N1 4.5701 -1.2072 0.1219 N.3 1 noname 0.0785 4 C2 2.3418 -1.4921 -0.2078 C.2 1 noname 0.0674 5 C3 3.9935 -1.9133 1.2648 C.2 1 noname 0.0708 6 C4 2.6157 -2.1783 0.9151 C.2 1 noname 0.0674 7 C5 1.3008 -1.6341 -1.1469 C.2 1 noname -0.0137 8 O2 4.5734 -2.2244 2.3276 O.2 1 noname -0.2861 9 C6 1.7882 -2.9681 1.7210 C.2 1 noname -0.0139 10 C7 0.6456 -2.8098 -1.5469 C.2 1 noname -0.0226 11 C8 0.7480 -0.6214 -1.9562 C.2 1 noname -0.0777 12 C9 2.1354 -4.0468 2.5430 C.2 1 noname -0.0228 13 C10 0.4210 -2.7678 1.9539 C.2 1 noname -0.0785 14 C11 -0.2714 -2.4443 -2.5633 C.2 1 noname -0.0800 15 C12 0.7662 -4.1679 -1.1214 C.2 1 noname -0.0369 16 N2 -0.1811 -1.1278 -2.7910 N.3 1 noname -0.0474 17 C13 0.9704 -4.4454 3.2351 C.2 1 noname -0.0806 18 C14 3.3649 -4.7419 2.7067 C.2 1 noname -0.0369 19 N3 -0.0436 -3.6598 2.8532 N.3 1 noname -0.0489 20 C15 -1.1383 -3.3912 -3.1866 C.2 1 noname -0.0423 21 C16 -0.1044 -5.1238 -1.7208 C.2 1 noname -0.0535 22 C17 -0.9279 -0.3985 -3.7388 C.3 1 noname -0.0580 23 C18 0.9674 -5.5403 4.1482 C.2 1 noname -0.0425 24 C19 3.3808 -5.8688 3.5884 C.2 1 noname -0.0535 25 C20 -1.3734 -3.7494 3.3133 C.3 1 noname -0.0662 26 C21 -1.0408 -4.7425 -2.7314 C.2 1 noname -0.0508 27 C22 -0.1771 -0.3759 -5.0717 C.3 1 noname -0.0246 28 C23 2.2007 -6.2560 4.3082 C.2 1 noname -0.0509 29 C24 -0.9875 0.4155 -6.1002 C.3 1 noname -0.0061 30 N4 -0.2700 0.4371 -7.3739 N.3 1 noname -0.3304 31 H1 5.5135 -1.2039 -0.2386 H 1 noname 0.1407 32 H2 1.0101 0.4365 -1.9386 H 1 noname 0.0798 33 H3 -0.2073 -2.0074 1.4900 H 1 noname 0.0798 34 H4 1.4955 -4.4639 -0.3673 H 1 noname 0.0629 35 H5 4.2619 -4.4228 2.1760 H 1 noname 0.0629 36 H6 -1.8381 -3.0979 -3.9692 H 1 noname 0.0642 37 H7 -0.0532 -6.1646 -1.4009 H 1 noname 0.0622 38 H8 -1.8493 -0.9642 -3.8774 H 1 noname 0.0473 39 H9 -0.9667 0.6204 -3.3534 H 1 noname 0.0473 40 H10 0.0669 -5.8165 4.6967 H 1 noname 0.0642 41 H11 4.3017 -6.4384 3.7131 H 1 noname 0.0622 42 H12 -1.3815 -3.7499 4.4033 H 1 noname 0.0436 43 H13 -1.9432 -2.8957 2.9461 H 1 noname 0.0436 44 H14 -1.8236 -4.6717 2.9461 H 1 noname 0.0436 45 H15 -1.6951 -5.4990 -3.1645 H 1 noname 0.0623 46 H16 0.7458 0.1792 -4.9036 H 1 noname 0.0295 47 H17 -0.1367 -1.4054 -5.4276 H 1 noname 0.0295 48 H18 2.2419 -7.1075 4.9874 H 1 noname 0.0623 49 H19 -1.9105 -0.1340 -6.2849 H 1 noname 0.0426 50 H20 -1.0280 1.4506 -5.7610 H 1 noname 0.0426 51 H21 -0.7842 0.4445 -8.2431 H 1 noname 0.1184 52 H22 0.7399 0.4445 -7.3845 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 19 25 1 28 20 26 2 29 21 26 1 30 22 27 1 31 23 28 2 32 24 28 1 33 27 29 1 34 29 30 1 35 3 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 18 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 25 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1