@MOLECULE DB01940 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 7.3326 -0.4053 5.8983 O.2 1 noname -0.2578 2 C1 7.5428 -1.2471 4.9985 C.2 1 noname 0.0914 3 O2 7.7632 -0.9273 3.6131 O.3 1 noname -0.2038 4 C2 7.5983 -2.6797 5.2062 C.2 1 noname 0.0143 5 C3 7.3558 0.4222 3.5529 C.3 1 noname 0.0846 6 C4 8.7682 -3.2532 5.8092 C.2 1 noname 0.0080 7 C5 6.4560 -3.4218 4.8039 C.2 1 noname 0.0080 8 C6 8.5345 1.3516 3.2777 C.3 1 noname 0.0537 9 C7 6.2445 0.6129 2.4986 C.3 1 noname -0.0233 10 C8 8.7823 -4.6617 6.0050 C.2 1 noname -0.0002 11 C9 6.4872 -4.8231 4.9779 C.2 1 noname -0.0002 12 N1 9.7489 0.9205 3.9851 N.3 1 noname -0.0733 13 C10 8.2523 2.8185 3.6800 C.3 1 noname 0.0136 14 C11 5.2511 1.7462 2.8001 C.3 1 noname -0.0381 15 C12 7.6384 -5.4282 5.6034 C.2 1 noname 0.0075 16 C13 10.8530 0.6094 3.2924 C.2 1 noname 0.0096 17 N2 7.1421 3.5028 2.9801 N.3 1 noname -0.3150 18 C14 5.7863 3.0726 3.4015 C.3 1 noname -0.0046 19 C15 7.6185 -6.8739 5.9291 C.2 1 noname 0.0733 20 O3 10.8503 0.6856 2.0448 O.2 1 noname -0.2963 21 C16 12.0013 0.2018 3.9613 C.2 1 noname -0.0244 22 O4 8.6608 -7.5595 5.8524 O.2 1 noname -0.2945 23 C17 6.3319 -7.4923 6.3493 C.2 1 noname 0.0077 24 C18 13.2531 0.4673 3.4184 C.2 1 noname -0.0079 25 C19 11.8979 -0.4713 5.1731 C.2 1 noname -0.0079 26 C20 5.4423 -6.8351 7.2884 C.2 1 noname 0.0349 27 C21 5.9731 -8.7419 5.7545 C.2 1 noname -0.0126 28 C22 14.4014 0.0598 4.0873 C.2 1 noname -0.0175 29 C23 13.0462 -0.8788 5.8419 C.2 1 noname -0.0175 30 O5 5.8179 -5.6846 7.8865 O.3 1 noname -0.2786 31 C24 4.1702 -7.4094 7.5768 C.2 1 noname -0.0208 32 C25 4.7091 -9.3406 6.0556 C.2 1 noname -0.0612 33 C26 14.2979 -0.6133 5.2990 C.2 1 noname 0.0141 34 C27 3.8254 -8.6506 6.9530 C.2 1 noname -0.0357 35 O6 15.4132 -1.0092 5.9487 O.3 1 noname -0.2838 36 H1 6.9792 0.6040 4.5595 H 1 noname 0.0627 37 H2 9.6178 -2.6394 6.1085 H 1 noname 0.0631 38 H3 5.5824 -2.9310 4.3749 H 1 noname 0.0631 39 H4 8.7249 1.2693 2.2077 H 1 noname 0.0510 40 H5 6.7555 0.9095 1.5826 H 1 noname 0.0294 41 H6 5.6560 -0.3042 2.5218 H 1 noname 0.0294 42 H7 9.6512 -5.1435 6.4533 H 1 noname 0.0630 43 H8 5.6432 -5.4232 4.6376 H 1 noname 0.0630 44 H9 9.8280 0.8346 4.9884 H 1 noname 0.1318 45 H10 7.9353 2.7898 4.7225 H 1 noname 0.0445 46 H11 9.1388 3.3853 3.3954 H 1 noname 0.0445 47 H12 4.8477 2.0222 1.8258 H 1 noname 0.0280 48 H13 4.5930 1.3359 3.5661 H 1 noname 0.0280 49 H14 7.2972 4.2063 2.2723 H 1 noname 0.1222 50 H15 5.1286 3.8590 3.0311 H 1 noname 0.0427 51 H16 5.8808 2.9014 4.4738 H 1 noname 0.0427 52 H17 13.3342 0.9951 2.4682 H 1 noname 0.0631 53 H18 10.9163 -0.6795 5.5988 H 1 noname 0.0631 54 H19 6.6630 -9.2379 5.0718 H 1 noname 0.0631 55 H20 15.3830 0.2680 3.6616 H 1 noname 0.0650 56 H21 12.9651 -1.4067 6.7922 H 1 noname 0.0650 57 H22 5.7825 -5.7930 8.8397 H 1 noname 0.2182 58 H23 3.4788 -6.9120 8.2570 H 1 noname 0.0650 59 H24 4.4271 -10.2961 5.6133 H 1 noname 0.0622 60 H25 2.8508 -9.0879 7.1702 H 1 noname 0.0623 61 H26 15.2671 -0.9573 6.8961 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 18 1 23 19 22 2 24 19 23 1 25 21 24 2 26 21 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 25 29 2 31 26 30 1 32 26 31 1 33 27 32 2 34 28 33 2 35 29 33 1 36 31 34 2 37 32 34 1 38 33 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 17 49 1 53 18 50 1 54 18 51 1 55 24 52 1 56 25 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 34 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1