@MOLECULE DB02551 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.9322 0.9154 1.3735 O.2 1 noname -0.2776 2 C1 3.8308 0.4612 0.2133 C.2 1 noname 0.0851 3 N1 4.6978 0.8761 -0.8375 N.3 1 noname -0.1396 4 C2 2.8230 -0.5198 -0.1424 C.2 1 noname -0.0049 5 C3 5.7419 1.7285 -0.7218 C.2 1 noname -0.0218 6 C4 3.0716 -1.5885 -1.0559 C.2 1 noname 0.0027 7 C5 1.6138 -0.3742 0.5953 C.2 1 noname -0.0072 8 C6 6.5098 1.8307 -1.9038 C.2 1 noname -0.0340 9 C7 6.0267 2.5052 0.4519 C.2 1 noname -0.0394 10 C8 2.0329 -2.5359 -1.2028 C.2 1 noname -0.0235 11 C9 0.5780 -1.3225 0.4620 C.2 1 noname -0.0301 12 C10 7.5440 2.8106 -1.9085 C.2 1 noname -0.0388 13 C11 7.0713 3.4490 0.4811 C.2 1 noname -0.0459 14 C12 0.7959 -2.4069 -0.4375 C.2 1 noname -0.0144 15 C13 2.2173 -3.6253 -2.1106 C.2 1 noname -0.0368 16 C14 7.7705 3.6067 -0.7347 C.2 1 noname -0.0492 17 C15 8.2640 3.0856 -3.1877 C.3 1 noname 0.0239 18 C16 -0.2484 -3.3674 -0.5761 C.2 1 noname -0.0191 19 C17 1.1609 -4.5642 -2.2363 C.2 1 noname -0.0318 20 C18 8.6481 4.7930 -0.7776 C.3 1 noname 0.0209 21 C19 8.3792 4.6293 -3.3580 C.3 1 noname 0.0024 22 C20 7.4683 2.5015 -4.3567 C.3 1 noname -0.0480 23 C21 -0.0507 -4.4444 -1.4861 C.2 1 noname -0.0204 24 N2 8.9421 5.2963 -2.1368 N.3 1 noname -0.3120 25 C22 8.2060 2.7833 -5.6671 C.3 1 noname -0.0647 26 C23 -1.0303 -5.3744 -1.6445 C.2 1 noname -0.0761 27 N3 -0.8642 -6.3432 -2.4566 N.2 1 noname -0.2745 28 N4 -2.1444 -5.2750 -0.9626 N.3 1 noname -0.1373 29 H1 4.5556 0.5249 -1.7737 H 1 noname 0.1374 30 H2 4.0050 -1.6765 -1.6118 H 1 noname 0.0637 31 H3 1.4797 0.4720 1.2691 H 1 noname 0.0630 32 H4 6.3154 1.1896 -2.7637 H 1 noname 0.0642 33 H5 5.4283 2.3736 1.3534 H 1 noname 0.0639 34 H6 -0.3481 -1.2220 1.0280 H 1 noname 0.0629 35 H7 7.3202 4.0155 1.3784 H 1 noname 0.0626 36 H8 3.1346 -3.7365 -2.6888 H 1 noname 0.0629 37 H9 9.2426 2.6074 -3.1456 H 1 noname 0.0365 38 H10 -1.1713 -3.2809 -0.0027 H 1 noname 0.0636 39 H11 1.2833 -5.3987 -2.9268 H 1 noname 0.0630 40 H12 8.0903 5.5885 -0.2833 H 1 noname 0.0478 41 H13 9.6050 4.4649 -0.3717 H 1 noname 0.0478 42 H14 9.1084 4.8063 -4.1486 H 1 noname 0.0434 43 H15 7.3637 5.0128 -3.4573 H 1 noname 0.0434 44 H16 7.4636 1.4195 -4.2246 H 1 noname 0.0270 45 H17 6.5270 3.0492 -4.4014 H 1 noname 0.0270 46 H18 9.5361 6.1075 -2.2324 H 1 noname 0.1225 47 H19 8.4741 1.8401 -6.1432 H 1 noname 0.0231 48 H20 7.5593 3.3552 -6.3324 H 1 noname 0.0231 49 H21 9.1103 3.3552 -5.4592 H 1 noname 0.0231 50 H22 -0.7179 -7.1968 -1.9370 H 1 noname 0.1888 51 H23 -2.4961 -4.3654 -0.6997 H 1 noname 0.1257 52 H24 -2.6517 -6.1079 -0.6997 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 2 17 12 17 1 18 13 16 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 19 23 2 26 20 24 1 27 21 24 1 28 22 25 1 29 23 26 1 30 26 27 2 31 26 28 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 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 27 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1