@MOLECULE DB07075 53 57 1 SMALL USER_CHARGES @ATOM 1 N1 -6.2493 4.4762 -9.1021 N.1 1 noname -0.1838 2 C1 -5.8546 4.6980 -8.0472 C.1 1 noname 0.0618 3 C2 -5.4104 4.9478 -6.8600 C.2 1 noname 0.0056 4 C3 -5.9252 4.2065 -5.7526 C.2 1 noname 0.0065 5 C4 -4.4138 5.9609 -6.6853 C.2 1 noname -0.0098 6 C5 -5.3863 4.5247 -4.4737 C.2 1 noname -0.0418 7 C6 -3.8683 6.2534 -5.3993 C.2 1 noname -0.0128 8 N2 -5.6902 4.0182 -3.2729 N.3 1 noname -0.0189 9 C7 -4.3709 5.4875 -4.3060 C.2 1 noname 0.0192 10 N3 -4.9040 4.5522 -2.3838 N.2 1 noname -0.3002 11 C8 -4.0435 5.4209 -2.9500 C.2 1 noname 0.0501 12 C9 -2.9691 5.9828 -2.2476 C.2 1 noname -0.0744 13 N4 -2.9106 6.0435 -0.8973 N.3 1 noname -0.0406 14 C10 -1.7749 6.4019 -2.8409 C.2 1 noname -0.0080 15 C11 -1.6787 6.4564 -0.5697 C.2 1 noname -0.0724 16 C12 -0.9587 6.6710 -1.7629 C.2 1 noname -0.0258 17 C13 -1.0935 6.5461 0.7235 C.2 1 noname -0.0397 18 C14 0.4100 7.0093 -1.7604 C.2 1 noname -0.0314 19 C15 0.2900 6.8643 0.7346 C.2 1 noname -0.0420 20 C16 1.0006 7.1218 -0.4800 C.2 1 noname -0.0407 21 C17 2.3814 7.6225 -0.4278 C.3 1 noname 0.0234 22 N5 2.4158 9.1216 -0.3777 N.3 1 noname -0.2990 23 C18 3.7991 9.6501 -0.6466 C.3 1 noname -0.0011 24 C19 1.6705 9.7365 0.7822 C.3 1 noname -0.0011 25 C20 4.2854 10.9026 0.1563 C.3 1 noname -0.0363 26 C21 2.5501 10.0146 2.0276 C.3 1 noname -0.0363 27 C22 3.7352 10.9512 1.6197 C.3 1 noname -0.0266 28 C23 4.8912 10.7698 2.6054 C.3 1 noname -0.0047 29 N6 5.8664 11.8423 2.4156 N.3 1 noname -0.3301 30 H1 -6.6888 3.4387 -5.8770 H 1 noname 0.0656 31 H2 -4.0625 6.5223 -7.5511 H 1 noname 0.0636 32 H3 -3.1076 7.0214 -5.2594 H 1 noname 0.0630 33 H4 -6.4056 3.3352 -3.0684 H 1 noname 0.1754 34 H5 -3.6531 5.8205 -0.2500 H 1 noname 0.1528 35 H6 -1.5353 6.4970 -3.9000 H 1 noname 0.0650 36 H7 -1.6632 6.3831 1.6384 H 1 noname 0.0642 37 H8 0.9706 7.1720 -2.6809 H 1 noname 0.0632 38 H9 0.8141 6.9115 1.6891 H 1 noname 0.0626 39 H10 2.7947 7.2669 0.5161 H 1 noname 0.0481 40 H11 2.8436 7.3288 -1.3702 H 1 noname 0.0481 41 H12 4.4563 8.8342 -0.3458 H 1 noname 0.0430 42 H13 3.7632 9.9647 -1.6896 H 1 noname 0.0430 43 H14 1.3337 10.7090 0.4231 H 1 noname 0.0430 44 H15 0.9414 8.9850 1.0851 H 1 noname 0.0430 45 H16 5.3668 10.7998 0.2462 H 1 noname 0.0283 46 H17 3.8606 11.7681 -0.3522 H 1 noname 0.0283 47 H18 1.9306 10.5718 2.7303 H 1 noname 0.0283 48 H19 2.9853 9.0599 2.3230 H 1 noname 0.0283 49 H20 3.2912 11.9449 1.6792 H 1 noname 0.0316 50 H21 4.4904 10.9029 3.6103 H 1 noname 0.0428 51 H22 5.4060 9.8458 2.3420 H 1 noname 0.0428 52 H23 6.8504 11.6244 2.3500 H 1 noname 0.1184 53 H24 5.5561 12.8012 2.3500 H 1 noname 0.1184 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 9 1 10 8 10 1 11 9 11 1 12 10 11 2 13 11 12 1 14 12 13 1 15 12 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 16 2 20 16 18 1 21 17 19 2 22 18 20 2 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 27 28 1 33 28 29 1 34 4 30 1 35 5 31 1 36 7 32 1 37 8 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 21 39 1 44 21 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1