@MOLECULE DB07041 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.9277 5.0470 -3.0762 O.2 1 noname -0.2966 2 C1 4.6852 4.1157 -3.4247 C.2 1 noname 0.0090 3 N1 4.1844 2.8932 -3.6491 N.3 1 noname -0.0775 4 C2 6.0468 4.3482 -3.5794 C.2 1 noname -0.0184 5 C3 2.8032 2.6573 -3.4921 C.3 1 noname 0.0137 6 C4 6.5662 5.6163 -3.3466 C.2 1 noname -0.0058 7 C5 6.8891 3.3125 -3.9669 C.2 1 noname -0.0058 8 C6 2.4970 1.1917 -3.8070 C.3 1 noname 0.0200 9 C7 7.9279 5.8488 -3.5014 C.2 1 noname -0.0088 10 C8 8.2507 3.5450 -4.1216 C.2 1 noname -0.0088 11 C9 1.0668 0.9475 -3.6445 C.2 1 noname 0.0221 12 C10 2.9065 0.8835 -5.2486 C.3 1 noname -0.0531 13 C11 3.2802 0.2902 -2.8506 C.3 1 noname -0.0531 14 C12 8.7701 4.8131 -3.8889 C.2 1 noname 0.0195 15 N2 0.1680 1.6440 -4.4007 N.2 1 noname -0.2021 16 C13 0.6195 -0.0069 -2.7070 C.2 1 noname -0.0091 17 O2 10.0926 5.0389 -4.0391 O.3 1 noname -0.2026 18 C14 -1.1970 1.5015 -4.2535 C.2 1 noname 0.0501 19 C15 -0.7695 -0.2296 -2.5457 C.2 1 noname -0.0142 20 C16 10.7238 4.8120 -2.8676 C.2 1 noname 0.0034 21 N3 -2.0573 2.3220 -4.9225 N.2 1 noname -0.2371 22 C17 -1.6848 0.5512 -3.2866 C.2 1 noname -0.0100 23 C18 12.1006 4.9802 -2.7759 C.2 1 noname -0.0241 24 C19 9.9971 4.4100 -1.7530 C.2 1 noname -0.0241 25 C20 -3.3958 2.3125 -4.6466 C.2 1 noname 0.0911 26 C21 -3.0720 0.5323 -3.0479 C.2 1 noname 0.0539 27 C22 12.7505 4.7466 -1.5697 C.2 1 noname -0.0507 28 C23 10.6470 4.1763 -0.5467 C.2 1 noname -0.0507 29 N4 -3.8651 1.4236 -3.7089 N.2 1 noname -0.2449 30 N5 -4.2314 3.1503 -5.2755 N.3 1 noname -0.0776 31 N6 -3.6039 -0.3458 -2.1866 N.3 1 noname -0.1103 32 C24 12.0237 4.3446 -0.4551 C.2 1 noname -0.0681 33 H1 4.8306 2.1691 -3.9289 H 1 noname 0.1313 34 H2 2.5998 2.8274 -2.4349 H 1 noname 0.0442 35 H3 2.3174 3.2757 -4.2469 H 1 noname 0.0442 36 H4 5.9057 6.4284 -3.0428 H 1 noname 0.0631 37 H5 6.4818 2.3181 -4.1494 H 1 noname 0.0631 38 H6 8.3352 6.8432 -3.3188 H 1 noname 0.0650 39 H7 8.9112 2.7329 -4.4255 H 1 noname 0.0650 40 H8 2.9471 -0.1963 -5.3918 H 1 noname 0.0240 41 H9 2.1758 1.3136 -5.9337 H 1 noname 0.0240 42 H10 3.8881 1.3136 -5.4474 H 1 noname 0.0240 43 H11 3.0449 0.5611 -1.8213 H 1 noname 0.0240 44 H12 3.0051 -0.7500 -3.0245 H 1 noname 0.0240 45 H13 4.3487 0.4174 -3.0245 H 1 noname 0.0240 46 H14 1.3408 -0.5674 -2.1123 H 1 noname 0.0642 47 H15 -1.1305 -0.9944 -1.8580 H 1 noname 0.0632 48 H16 12.6705 5.2954 -3.6500 H 1 noname 0.0650 49 H17 8.9175 4.2781 -1.8249 H 1 noname 0.0650 50 H18 13.8301 4.8785 -1.4978 H 1 noname 0.0623 51 H19 10.0771 3.8611 0.3273 H 1 noname 0.0623 52 H20 -3.9269 4.0837 -5.5125 H 1 noname 0.1273 53 H21 -5.1656 2.8484 -5.5125 H 1 noname 0.1273 54 H22 -4.5525 -0.2235 -1.8621 H 1 noname 0.1258 55 H23 -3.0562 -1.1298 -1.8621 H 1 noname 0.1258 56 H24 12.5334 4.1613 0.4908 H 1 noname 0.0622 @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 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 14 1 15 11 15 2 16 11 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 17 20 1 21 18 21 2 22 18 22 1 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 28 2 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 2 35 28 32 1 36 3 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 13 45 1 49 16 46 1 50 19 47 1 51 23 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1