@MOLECULE DB01425 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.6020 -4.2103 0.1227 O.2 1 noname -0.2931 2 C1 2.3567 -3.2181 0.2151 C.2 1 noname 0.0259 3 N1 3.5869 -3.1857 1.0112 N.3 1 noname -0.0744 4 C2 2.1236 -1.9268 -0.4642 C.2 1 noname 0.0403 5 C3 3.7422 -4.4326 1.7372 C.3 1 noname 0.0187 6 C4 2.4734 -0.6648 0.1410 C.2 1 noname 0.0580 7 C5 1.5384 -2.0026 -1.7561 C.2 1 noname 0.0497 8 C6 5.0197 -4.2993 2.5613 C.3 1 noname 0.0230 9 O2 2.9955 -0.6616 1.3859 O.3 1 noname -0.2671 10 C7 2.2884 0.5684 -0.5244 C.2 1 noname 0.0475 11 C8 1.3768 -0.7681 -2.4315 C.2 1 noname 0.0486 12 N2 5.3036 -5.5444 3.2555 N.3 1 noname -0.2954 13 C9 4.9445 -3.2641 3.6914 C.3 1 noname -0.0350 14 C10 1.9469 -0.5667 2.3387 C.3 1 noname 0.0423 15 C11 1.7473 0.4434 -1.8234 C.2 1 noname 0.0580 16 N3 0.9470 -0.4926 -3.6614 N.2 1 noname -0.2422 17 C12 6.4034 -5.1114 4.1296 C.3 1 noname -0.0011 18 C13 5.8008 -6.5328 2.2999 C.3 1 noname 0.0164 19 C14 6.0845 -3.6905 4.6136 C.3 1 noname -0.0388 20 N4 1.5159 1.3898 -2.7389 N.2 1 noname -0.2605 21 N5 1.0543 0.7986 -3.8006 N.3 1 noname 0.0385 22 C15 6.0800 -7.7578 2.9829 C.2 1 noname -0.0860 23 C16 6.5459 -8.8045 2.3075 C.2 1 noname -0.0934 24 H1 4.2360 -2.4130 1.0536 H 1 noname 0.1313 25 H2 2.8990 -4.4994 2.4247 H 1 noname 0.0449 26 H3 3.8988 -5.2103 0.9897 H 1 noname 0.0449 27 H4 1.2324 -2.9492 -2.2016 H 1 noname 0.0655 28 H5 5.7946 -4.0505 1.8362 H 1 noname 0.0480 29 H6 2.5403 1.5294 -0.0760 H 1 noname 0.0674 30 H7 5.1914 -2.2869 3.2765 H 1 noname 0.0283 31 H8 4.0049 -3.4082 4.2247 H 1 noname 0.0283 32 H9 2.3654 -0.6046 3.3445 H 1 noname 0.0535 33 H10 1.4155 0.3750 2.2015 H 1 noname 0.0535 34 H11 1.2550 -1.3977 2.2015 H 1 noname 0.0535 35 H12 6.3862 -5.7715 4.9968 H 1 noname 0.0430 36 H13 7.2933 -5.0588 3.5022 H 1 noname 0.0430 37 H14 4.9881 -6.7461 1.6056 H 1 noname 0.0474 38 H15 6.7559 -6.1652 1.9246 H 1 noname 0.0474 39 H16 6.9458 -3.0568 4.4022 H 1 noname 0.0280 40 H17 5.6922 -3.7560 5.6285 H 1 noname 0.0280 41 H18 0.8048 1.2914 -4.6462 H 1 noname 0.1989 42 H19 5.9330 -7.8982 4.0538 H 1 noname 0.0583 43 H20 5.8743 -9.6173 2.0307 H 1 noname 0.0535 44 H21 7.5992 -8.8497 2.0307 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 8 5 1 8 6 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 11 15 1 17 12 17 1 18 12 18 1 19 13 19 1 20 15 20 2 21 16 21 1 22 17 19 1 23 18 22 1 24 20 21 1 25 22 23 2 26 3 24 1 27 5 25 1 28 5 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1