@MOLECULE 72941997 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.2893 -0.7774 0.3344 O.3 1 noname -0.3892 2 O2 1.8175 -2.5768 1.9766 O.3 1 noname -0.2698 3 O3 9.0301 1.7879 5.3206 O.3 1 noname -0.2750 4 N1 5.9914 -0.3300 1.2822 N.3 1 noname -0.2980 5 N2 8.2590 0.6686 2.9472 N.3 1 noname -0.1221 6 C1 7.3982 -0.4740 0.7666 C.3 1 noname 0.0116 7 C2 5.7757 0.4611 2.5530 C.3 1 noname 0.0116 8 C3 8.4845 0.4034 1.4814 C.3 1 noname 0.0160 9 C4 6.9403 0.3317 3.5685 C.3 1 noname 0.0160 10 C5 5.3229 -1.6598 1.3068 C.3 1 noname 0.0267 11 C6 3.8043 -1.4940 1.4514 C.3 1 noname 0.0906 12 C7 9.2451 0.1068 3.6596 C.2 1 noname -0.0066 13 C8 3.1811 -2.8511 1.6266 C.3 1 noname 0.0806 14 C9 9.6400 0.6724 4.8664 C.2 1 noname -0.0131 15 C10 9.8731 -1.0417 3.1919 C.2 1 noname -0.0589 16 C11 10.6629 0.0896 5.6054 C.2 1 noname -0.0349 17 C12 10.8959 -1.6245 3.9310 C.2 1 noname -0.0753 18 C13 11.2908 -1.0589 5.1377 C.2 1 noname -0.0825 19 C14 1.1465 -3.7459 2.0063 C.2 1 noname 0.0118 20 C15 0.6737 -4.3957 0.8158 C.2 1 noname -0.0189 21 C16 0.0137 -5.6718 0.9530 C.2 1 noname -0.0346 22 C17 0.9234 -4.3135 3.2908 C.2 1 noname -0.0260 23 C18 9.7135 2.9331 4.8328 C.3 1 noname 0.0424 24 C19 0.8576 -3.8211 -0.4887 C.2 1 noname -0.0367 25 C20 -0.1712 -6.2432 2.2491 C.2 1 noname -0.0590 26 C21 0.2763 -5.5631 3.4058 C.2 1 noname -0.0472 27 C22 -0.4662 -6.3879 -0.1793 C.2 1 noname -0.0456 28 C23 0.3784 -4.5439 -1.6157 C.2 1 noname -0.0544 29 C24 -0.2728 -5.8023 -1.4627 C.2 1 noname -0.0564 30 H1 7.4151 -0.2720 -0.3044 H 1 noname 0.0444 31 H2 7.6657 -1.5167 0.9377 H 1 noname 0.0444 32 H3 4.8454 0.1444 3.0246 H 1 noname 0.0444 33 H4 5.7770 1.5124 2.2650 H 1 noname 0.0444 34 H5 6.7586 0.9926 4.4160 H 1 noname 0.0448 35 H6 6.9860 -0.7000 3.9174 H 1 noname 0.0448 36 H7 8.5917 1.3508 0.9530 H 1 noname 0.0448 37 H8 9.4409 -0.1055 1.3610 H 1 noname 0.0448 38 H9 5.5437 -2.1946 0.3831 H 1 noname 0.0458 39 H10 5.7035 -2.2238 2.1584 H 1 noname 0.0458 40 H11 3.5539 -0.9656 2.3705 H 1 noname 0.0638 41 H12 3.2118 -3.3900 0.6796 H 1 noname 0.0599 42 H13 3.6434 -3.4314 2.4250 H 1 noname 0.0599 43 H14 9.5833 -1.4568 2.3064 H 1 noname 0.0640 44 H15 2.3196 -0.6742 0.4314 H 1 noname 0.2106 45 H16 10.9526 0.5047 6.4909 H 1 noname 0.0650 46 H17 11.3567 -2.4673 3.5878 H 1 noname 0.0623 47 H18 12.0414 -1.4866 5.6800 H 1 noname 0.0623 48 H19 1.2304 -3.8185 4.1282 H 1 noname 0.0650 49 H20 9.2210 3.8337 5.1995 H 1 noname 0.0535 50 H21 9.6979 2.9286 3.7429 H 1 noname 0.0535 51 H22 10.7461 2.9159 5.1814 H 1 noname 0.0535 52 H23 1.3195 -2.9189 -0.6031 H 1 noname 0.0630 53 H24 -0.6299 -7.1495 2.3412 H 1 noname 0.0629 54 H25 0.1309 -5.9770 4.3266 H 1 noname 0.0623 55 H26 -0.9324 -7.2891 -0.0751 H 1 noname 0.0629 56 H27 0.5030 -4.1548 -2.5503 H 1 noname 0.0622 57 H28 -0.6078 -6.2945 -2.2909 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 44 1 3 2 13 1 4 2 19 1 5 3 14 1 6 3 23 1 7 4 6 1 8 4 7 1 9 4 10 1 10 5 8 1 11 5 9 1 12 5 12 1 13 6 8 1 14 6 30 1 15 6 31 1 16 7 9 1 17 7 32 1 18 7 33 1 19 8 36 1 20 8 37 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 38 1 25 10 39 1 26 11 13 1 27 11 40 1 28 12 14 1 29 12 15 2 30 13 41 1 31 13 42 1 32 14 16 2 33 15 17 1 34 15 43 1 35 16 18 1 36 16 45 1 37 17 18 2 38 17 46 1 39 18 47 1 40 19 20 1 41 19 22 2 42 20 21 1 43 20 24 2 44 21 25 1 45 21 27 2 46 22 26 1 47 22 48 1 48 23 49 1 49 23 50 1 50 23 51 1 51 24 28 1 52 24 52 1 53 25 26 2 54 25 53 1 55 26 54 1 56 27 29 1 57 27 55 1 58 28 29 2 59 28 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1