@MOLECULE DB06959 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.5459 3.4705 0.1200 O.3 1 noname -0.2653 2 C1 6.0141 2.3093 -0.3517 C.2 1 noname 0.0372 3 C2 5.5102 4.2954 0.6713 C.3 1 noname 0.0686 4 C3 5.9232 1.1478 0.4612 C.2 1 noname 0.0237 5 C4 5.5774 2.1981 -1.6991 C.2 1 noname 0.0000 6 C5 6.1099 5.5783 1.2172 C.3 1 noname 0.0292 7 N1 5.3992 -0.0071 -0.0441 N.2 1 noname -0.2423 8 C6 5.0194 1.0056 -2.2626 C.2 1 noname 0.0024 9 N2 6.6221 6.3512 0.0623 N.3 1 noname -0.3256 10 C7 5.0034 6.2694 2.0394 C.3 1 noname -0.0237 11 C8 4.9602 -0.0936 -1.3374 C.2 1 noname -0.0053 12 C9 4.5584 0.9277 -3.6519 C.2 1 noname -0.0309 13 C10 5.3237 7.7832 2.0563 C.3 1 noname 0.0230 14 C11 4.0192 -0.2958 -4.1764 C.2 1 noname -0.0246 15 C12 4.6257 2.0606 -4.5439 C.2 1 noname -0.0367 16 C13 4.2375 8.7275 2.1989 C.2 1 noname -0.0114 17 C14 6.1956 8.2370 3.1169 C.2 1 noname 0.0113 18 C15 3.5773 -0.3759 -5.5176 C.2 1 noname -0.0117 19 C16 4.1981 2.0369 -5.8946 C.2 1 noname -0.0299 20 C17 4.5864 9.6193 3.2480 C.2 1 noname 0.0045 21 C18 3.0901 8.9630 1.3701 C.2 1 noname -0.0423 22 N3 5.7271 9.2383 3.7672 N.2 1 noname -0.2445 23 C19 3.6776 0.8041 -6.3589 C.2 1 noname -0.0069 24 C20 3.0572 -1.6151 -5.9725 C.2 1 noname -0.0138 25 C21 3.8378 10.7963 3.5233 C.2 1 noname -0.0198 26 C22 2.3070 10.1035 1.6710 C.2 1 noname -0.0579 27 C23 3.2328 0.7081 -7.7027 C.2 1 noname 0.0055 28 C24 2.6324 -1.6376 -7.3241 C.2 1 noname -0.0037 29 C25 2.6702 11.0056 2.7250 C.2 1 noname -0.0489 30 N4 2.7370 -0.5083 -8.1035 N.2 1 noname -0.2543 31 H1 4.8669 4.5614 -0.1675 H 1 noname 0.0588 32 H2 5.1038 3.7354 1.5135 H 1 noname 0.0588 33 H3 6.2633 1.1425 1.4968 H 1 noname 0.0867 34 H4 5.6761 3.0769 -2.3363 H 1 noname 0.0657 35 H5 6.9815 5.4461 1.8583 H 1 noname 0.0487 36 H6 5.9971 6.6148 -0.6861 H 1 noname 0.1187 37 H7 7.5963 6.6148 0.0231 H 1 noname 0.1187 38 H8 4.0686 6.1417 1.4934 H 1 noname 0.0293 39 H9 5.0897 5.9080 3.0641 H 1 noname 0.0293 40 H10 4.5543 -1.0597 -1.6374 H 1 noname 0.0845 41 H11 5.7699 7.8798 1.0665 H 1 noname 0.0413 42 H12 3.9439 -1.1806 -3.5443 H 1 noname 0.0635 43 H13 5.0285 3.0020 -4.1704 H 1 noname 0.0629 44 H14 7.1665 7.8404 3.4140 H 1 noname 0.0797 45 H15 4.2655 2.9143 -6.5378 H 1 noname 0.0629 46 H16 2.8240 8.3021 0.5451 H 1 noname 0.0626 47 H17 2.9886 -2.4908 -5.3271 H 1 noname 0.0645 48 H18 4.1412 11.4972 4.3009 H 1 noname 0.0645 49 H19 1.4096 10.2901 1.0812 H 1 noname 0.0622 50 H20 3.2708 1.5415 -8.4042 H 1 noname 0.0845 51 H21 2.2174 -2.5403 -7.7725 H 1 noname 0.0839 52 H22 2.0420 11.8737 2.9248 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 2 21 16 21 1 22 17 22 2 23 18 23 1 24 18 24 2 25 19 23 1 26 20 25 1 27 20 22 1 28 21 26 2 29 23 27 2 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 30 2 35 3 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 14 42 1 47 15 43 1 48 17 44 1 49 19 45 1 50 21 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1