@MOLECULE 127499 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.7634 0.0726 1.5429 O.2 1 noname -0.2509 2 C1 5.5345 0.2991 1.5735 C.2 1 noname 0.1315 3 N1 4.8824 1.1823 0.7712 N.3 1 noname -0.0966 4 N2 4.6609 -0.2937 2.4038 N.3 1 noname -0.1028 5 C2 3.5745 1.1659 1.1062 C.2 1 noname 0.0660 6 C3 5.4180 1.9651 -0.3266 C.3 1 noname 0.0261 7 C4 3.4606 0.2551 2.1642 C.2 1 noname 0.0538 8 C5 4.9503 -1.3007 3.3473 C.3 1 noname 0.0008 9 C6 2.4376 1.8296 0.5914 C.2 1 noname 0.0538 10 C7 5.6602 3.4623 0.0392 C.3 1 noname -0.0232 11 C8 6.5161 1.2617 -1.1798 C.3 1 noname -0.0232 12 C9 2.2440 0.0523 2.8421 C.2 1 noname 0.0380 13 N3 2.4086 2.5880 -0.5587 N.2 1 noname -0.2184 14 C10 1.2120 1.6048 1.3108 C.2 1 noname 0.0266 15 C11 6.9662 4.0878 -0.5211 C.3 1 noname 0.0073 16 C12 7.9142 1.6654 -0.7045 C.3 1 noname 0.0073 17 N4 1.1731 0.7694 2.3940 N.2 1 noname -0.2299 18 C13 1.2643 3.1613 -1.0512 C.2 1 noname 0.0249 19 C14 0.0255 2.2313 0.8361 C.2 1 noname 0.0043 20 N5 8.1400 3.1521 -0.6160 N.3 1 noname -0.0711 21 C15 1.3047 3.8925 -2.2326 C.2 1 noname -0.0206 22 C16 0.0412 3.0070 -0.3539 C.2 1 noname -0.0033 23 C17 9.3874 3.6414 -0.6219 C.2 1 noname 0.0404 24 C18 2.4633 4.5724 -2.5898 C.2 1 noname -0.0051 25 C19 0.1866 3.9438 -3.0568 C.2 1 noname -0.0460 26 O2 10.3633 2.8642 -0.7007 O.2 1 noname -0.2964 27 C20 9.6068 5.0823 -0.5361 C.3 1 noname 0.0097 28 C21 2.5037 5.3036 -3.7713 C.2 1 noname 0.0077 29 C22 0.2271 4.6750 -4.2382 C.2 1 noname -0.0438 30 O3 3.6289 5.9640 -4.1182 O.3 1 noname -0.2767 31 C23 1.3856 5.3549 -4.5955 C.2 1 noname -0.0222 32 C24 4.4571 5.1119 -4.8957 C.3 1 noname 0.0423 33 H1 4.5496 1.9533 -0.9852 H 1 noname 0.0477 34 H2 4.8349 -0.8993 4.3541 H 1 noname 0.0404 35 H3 4.2644 -2.1365 3.2085 H 1 noname 0.0404 36 H4 5.9751 -1.6449 3.2085 H 1 noname 0.0404 37 H5 4.8491 4.0140 -0.4361 H 1 noname 0.0296 38 H6 5.7720 3.4838 1.1232 H 1 noname 0.0296 39 H7 6.4272 0.1923 -0.9887 H 1 noname 0.0296 40 H8 6.4187 1.6437 -2.1961 H 1 noname 0.0296 41 H9 2.1354 -0.6338 3.6820 H 1 noname 0.0857 42 H10 6.7492 4.3697 -1.5514 H 1 noname 0.0436 43 H11 7.2713 4.8472 0.1989 H 1 noname 0.0436 44 H12 8.0013 1.2987 0.3183 H 1 noname 0.0436 45 H13 8.6053 1.3134 -1.4704 H 1 noname 0.0436 46 H14 -0.9060 2.1157 1.3903 H 1 noname 0.0646 47 H15 -0.8699 3.4760 -0.7256 H 1 noname 0.0646 48 H16 3.3401 4.5322 -1.9435 H 1 noname 0.0657 49 H17 -0.7219 3.4107 -2.7767 H 1 noname 0.0629 50 H18 9.6524 5.3812 0.5111 H 1 noname 0.0324 51 H19 10.5458 5.3367 -1.0277 H 1 noname 0.0324 52 H20 8.7861 5.6047 -1.0277 H 1 noname 0.0324 53 H21 -0.6497 4.7153 -4.8846 H 1 noname 0.0623 54 H22 1.4173 5.9283 -5.5219 H 1 noname 0.0650 55 H23 5.0612 4.4904 -4.2347 H 1 noname 0.0535 56 H24 3.8348 4.4753 -5.5246 H 1 noname 0.0535 57 H25 5.1111 5.7160 -5.5246 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1