@MOLECULE DB06996 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7624 -0.3581 -1.2699 O.2 1 noname -0.2904 2 C1 -2.5651 -1.5914 -1.1324 C.2 1 noname 0.0474 3 N1 -1.4208 -2.1219 -0.6402 N.3 1 noname -0.0715 4 C2 -3.6304 -2.5358 -1.4024 C.3 1 noname 0.0907 5 C3 -0.3943 -1.3700 -0.0202 C.3 1 noname 0.0278 6 N2 -4.9332 -2.3850 -0.8236 N.3 1 noname -0.0562 7 C4 -3.8992 -2.7656 -2.8767 C.3 1 noname -0.0274 8 C5 0.9570 -1.6173 -0.5513 C.2 1 noname -0.0443 9 C6 -5.5133 -1.5245 0.1145 C.2 1 noname 0.0538 10 C7 -5.7040 -3.4293 -1.3786 C.3 1 noname 0.0067 11 C8 -5.1929 -3.5826 -2.8082 C.3 1 noname -0.0379 12 C9 1.6961 -2.7002 0.0222 C.2 1 noname -0.0439 13 C10 1.4837 -0.7490 -1.5610 C.2 1 noname -0.0439 14 O2 -6.7342 -1.6202 0.4229 O.2 1 noname -0.2886 15 C11 -4.8435 -0.4260 0.8398 C.3 1 noname 0.0794 16 C12 3.0125 -2.9285 -0.4509 C.2 1 noname -0.0343 17 C13 2.8082 -0.9934 -2.0258 C.2 1 noname -0.0343 18 N3 -3.7561 -0.9161 1.6902 N.3 1 noname -0.3203 19 C14 -5.8681 0.3168 1.6996 C.3 1 noname -0.0271 20 C15 3.5702 -2.0914 -1.4761 C.2 1 noname -0.0251 21 C16 -5.1742 1.4548 2.4510 C.3 1 noname -0.0451 22 C17 4.8636 -2.3867 -1.9433 C.2 1 noname -0.0768 23 C18 -6.1989 2.1976 3.3108 C.3 1 noname -0.0627 24 C19 -4.5529 2.4258 1.4450 C.3 1 noname -0.0627 25 N4 5.4620 -1.7205 -2.8659 N.2 1 noname -0.2746 26 N5 5.6075 -3.3924 -1.5035 N.3 1 noname -0.1374 27 H1 -1.3290 -3.1228 -0.7400 H 1 noname 0.1314 28 H2 -3.1636 -3.3341 -0.8255 H 1 noname 0.0568 29 H3 -0.6304 -0.3312 -0.2507 H 1 noname 0.0483 30 H4 -0.3852 -1.7100 1.0154 H 1 noname 0.0483 31 H5 -4.1166 -1.8040 -3.3416 H 1 noname 0.0288 32 H6 -3.1067 -3.3978 -3.2773 H 1 noname 0.0288 33 H7 -5.4555 -4.3295 -0.8164 H 1 noname 0.0436 34 H8 -6.7333 -3.0719 -1.4080 H 1 noname 0.0436 35 H9 -5.9185 -3.1077 -3.4685 H 1 noname 0.0280 36 H10 -4.9294 -4.6305 -2.9517 H 1 noname 0.0280 37 H11 1.2678 -3.3342 0.7986 H 1 noname 0.0626 38 H12 0.8937 0.0741 -1.9642 H 1 noname 0.0626 39 H13 -4.3817 0.2173 0.0908 H 1 noname 0.0559 40 H14 3.5950 -3.7465 -0.0270 H 1 noname 0.0630 41 H15 3.2338 -0.3474 -2.7936 H 1 noname 0.0630 42 H16 -3.7407 -1.8825 1.9834 H 1 noname 0.1191 43 H17 -3.0218 -0.2876 1.9834 H 1 noname 0.1191 44 H18 -6.5780 0.7794 1.0140 H 1 noname 0.0290 45 H19 -6.2185 -0.3895 2.4523 H 1 noname 0.0290 46 H20 -4.3926 1.0445 3.0904 H 1 noname 0.0298 47 H21 -5.9746 2.0350 4.3650 H 1 noname 0.0233 48 H22 -6.1536 3.2640 3.0900 H 1 noname 0.0233 49 H23 -7.1983 1.8229 3.0900 H 1 noname 0.0233 50 H24 -4.0412 3.2255 1.9804 H 1 noname 0.0233 51 H25 -3.8378 1.8922 0.8190 H 1 noname 0.0233 52 H26 -5.3371 2.8515 0.8190 H 1 noname 0.0233 53 H27 5.8871 -2.3605 -3.5215 H 1 noname 0.1888 54 H28 5.1876 -4.2955 -1.3360 H 1 noname 0.1257 55 H29 6.5940 -3.2552 -1.3360 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 22 26 1 28 3 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 21 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 26 54 1 56 26 55 1 @SUBSTRUCTURE 1 noname 1