@MOLECULE DB01162 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.1995 -3.2654 1.9955 O.2 1 noname -0.2850 2 C1 3.1550 -2.5129 1.7072 C.2 1 noname 0.0573 3 N1 3.0669 -1.0408 1.8534 N.3 1 noname -0.0589 4 C2 4.4964 -3.0614 1.1780 C.3 1 noname 0.1310 5 C3 1.6778 -0.5136 1.6905 C.3 1 noname 0.0192 6 C4 4.2354 -0.2362 2.3780 C.3 1 noname 0.0192 7 O2 4.4138 -4.4609 1.0584 O.3 1 noname -0.3688 8 C5 4.9076 -2.5476 -0.2052 C.3 1 noname -0.0159 9 C6 1.6312 1.0399 1.5337 C.3 1 noname 0.0193 10 C7 3.9216 1.2693 2.5391 C.3 1 noname 0.0193 11 C8 5.6856 -4.6922 0.4276 C.3 1 noname 0.0478 12 C9 5.9502 -3.5885 -0.6078 C.3 1 noname -0.0266 13 N2 2.9453 1.6600 1.5479 N.3 1 noname -0.0608 14 C10 3.3050 2.5748 0.6042 C.2 1 noname 0.0687 15 N3 4.4541 2.3598 -0.1000 N.2 1 noname -0.2684 16 N4 2.5561 3.6955 0.3249 N.2 1 noname -0.2758 17 C11 4.9050 3.1635 -1.0937 C.2 1 noname 0.0290 18 C12 2.9413 4.5558 -0.6590 C.2 1 noname 0.0435 19 N5 6.0441 2.8866 -1.7427 N.3 1 noname -0.1145 20 C13 4.1403 4.2970 -1.4227 C.2 1 noname -0.0680 21 C14 2.1458 5.7063 -0.9666 C.2 1 noname 0.0379 22 C15 4.5536 5.1342 -2.4935 C.2 1 noname 0.0201 23 C16 2.5594 6.5450 -2.0447 C.2 1 noname 0.0633 24 C17 3.7351 6.2646 -2.7972 C.2 1 noname 0.0447 25 O3 1.8187 7.6293 -2.3582 O.3 1 noname -0.2628 26 O4 4.0821 7.0810 -3.8149 O.3 1 noname -0.2653 27 C18 2.2804 8.7486 -1.6164 C.3 1 noname 0.0424 28 C19 3.4842 6.6191 -5.0172 C.3 1 noname 0.0424 29 H1 5.2605 -2.8069 1.9125 H 1 noname 0.0701 30 H2 1.3196 -0.9369 0.7521 H 1 noname 0.0449 31 H3 1.1700 -0.7523 2.6250 H 1 noname 0.0449 32 H4 4.4262 -0.6189 3.3806 H 1 noname 0.0449 33 H5 5.0067 -0.3084 1.6112 H 1 noname 0.0449 34 H6 4.0535 -2.6366 -0.8764 H 1 noname 0.0299 35 H7 5.4077 -1.5867 -0.0838 H 1 noname 0.0299 36 H8 1.2382 1.2535 0.5396 H 1 noname 0.0449 37 H9 1.1300 1.4396 2.4153 H 1 noname 0.0449 38 H10 3.4340 1.4100 3.5038 H 1 noname 0.0449 39 H11 4.8254 1.8291 2.2985 H 1 noname 0.0449 40 H12 6.4285 -4.5942 1.2193 H 1 noname 0.0566 41 H13 5.5809 -5.6359 -0.1077 H 1 noname 0.0566 42 H14 5.6923 -3.9699 -1.5958 H 1 noname 0.0291 43 H15 6.9409 -3.1718 -0.4260 H 1 noname 0.0291 44 H16 6.2669 1.9324 -1.9873 H 1 noname 0.1258 45 H17 6.6800 3.6322 -1.9873 H 1 noname 0.1258 46 H18 1.2476 5.9379 -0.3941 H 1 noname 0.0674 47 H19 5.4605 4.9182 -3.0582 H 1 noname 0.0659 48 H20 2.1938 8.5387 -0.5503 H 1 noname 0.0535 49 H21 3.3237 8.9437 -1.8647 H 1 noname 0.0535 50 H22 1.6782 9.6225 -1.8647 H 1 noname 0.0535 51 H23 3.4801 5.5291 -5.0255 H 1 noname 0.0535 52 H24 2.4599 6.9868 -5.0782 H 1 noname 0.0535 53 H25 4.0537 6.9868 -5.8707 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 12 1 15 13 14 1 16 14 15 1 17 14 16 2 18 15 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 20 1 24 20 22 2 25 21 23 1 26 22 24 1 27 23 25 1 28 23 24 2 29 24 26 1 30 25 27 1 31 26 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 22 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1