@MOLECULE DB07076 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.9852 3.3735 1.9486 O.2 1 noname -0.2776 2 C1 3.7797 4.2683 1.1003 C.2 1 noname 0.0853 3 N1 4.5780 4.3586 -0.0782 N.3 1 noname -0.1378 4 C2 2.7134 5.2525 1.2887 C.2 1 noname -0.0049 5 C3 5.5891 3.5097 -0.4080 C.2 1 noname -0.0126 6 C4 1.9314 5.7476 0.2045 C.2 1 noname 0.0027 7 C5 2.4465 5.5876 2.6448 C.2 1 noname -0.0072 8 C6 6.1497 3.7144 -1.7009 C.2 1 noname -0.0061 9 C7 6.1157 2.4834 0.4494 C.2 1 noname -0.0474 10 C8 0.8493 6.6044 0.5335 C.2 1 noname -0.0235 11 C9 1.3604 6.4378 2.9939 C.2 1 noname -0.0301 12 C10 7.2677 2.9274 -2.1054 C.2 1 noname 0.0071 13 C11 7.1917 1.6530 0.0367 C.2 1 noname -0.0447 14 C12 0.5633 6.9373 1.9356 C.2 1 noname -0.0144 15 C13 0.0470 7.1392 -0.5032 C.2 1 noname -0.0368 16 O2 7.8884 3.2540 -3.2975 O.3 1 noname -0.2717 17 C14 7.7599 1.8827 -1.2531 C.2 1 noname -0.0310 18 C15 -0.5264 7.7942 2.2775 C.2 1 noname -0.0191 19 C16 -1.0376 8.0034 -0.1443 C.2 1 noname -0.0318 20 C17 9.0559 4.0786 -3.1302 C.3 1 noname 0.0643 21 C18 -1.3141 8.3191 1.2154 C.2 1 noname -0.0204 22 C19 9.8580 4.2210 -4.4084 C.3 1 noname -0.0262 23 C20 8.7991 5.5586 -2.7788 C.3 1 noname -0.0262 24 C21 -2.3565 9.1426 1.5066 C.2 1 noname -0.0761 25 C22 10.8138 5.3813 -4.1092 C.3 1 noname -0.0507 26 C23 10.0941 6.3025 -3.1108 C.3 1 noname -0.0507 27 N2 -3.0724 9.6217 0.5666 N.2 1 noname -0.2745 28 N3 -2.6250 9.4437 2.7530 N.3 1 noname -0.1373 29 H1 4.4105 5.0975 -0.7461 H 1 noname 0.1374 30 H2 2.1509 5.4828 -0.8298 H 1 noname 0.0637 31 H3 3.0858 5.1856 3.4308 H 1 noname 0.0630 32 H4 5.7288 4.4633 -2.3718 H 1 noname 0.0666 33 H5 5.6872 2.3305 1.4400 H 1 noname 0.0639 34 H6 1.1474 6.6962 4.0312 H 1 noname 0.0629 35 H7 7.5690 0.8652 0.6886 H 1 noname 0.0624 36 H8 0.2576 6.8936 -1.5441 H 1 noname 0.0629 37 H9 8.5813 1.2513 -1.5920 H 1 noname 0.0650 38 H10 -0.7499 8.0396 3.3157 H 1 noname 0.0636 39 H11 -1.6675 8.4309 -0.9244 H 1 noname 0.0630 40 H12 9.5109 3.4951 -2.3299 H 1 noname 0.0608 41 H13 10.4515 3.3152 -4.5326 H 1 noname 0.0293 42 H14 9.1755 4.5378 -5.1971 H 1 noname 0.0293 43 H15 8.0283 5.9296 -3.4545 H 1 noname 0.0293 44 H16 8.6547 5.6218 -1.7003 H 1 noname 0.0293 45 H17 11.6819 4.9631 -3.5996 H 1 noname 0.0267 46 H18 10.9431 5.9418 -5.0351 H 1 noname 0.0267 47 H19 9.8265 7.2208 -3.6335 H 1 noname 0.0267 48 H20 10.6947 6.3478 -2.2023 H 1 noname 0.0267 49 H21 -3.4782 8.8657 0.0338 H 1 noname 0.1888 50 H22 -1.8735 9.5597 3.4177 H 1 noname 0.1257 51 H23 -3.5836 9.5597 3.0492 H 1 noname 0.1257 @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 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 11 14 1 16 12 16 1 17 12 17 2 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 18 21 1 23 19 21 2 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 26 1 32 3 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 13 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1