@MOLECULE DB03256 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 8.0049 -0.5330 2.5089 O.2 1 noname -0.2962 2 C1 8.5853 0.2006 1.6797 C.2 1 noname 0.0076 3 N1 9.8132 0.6682 1.9429 N.3 1 noname -0.0694 4 C2 7.9570 0.5312 0.4847 C.2 1 noname -0.0447 5 C3 10.6961 -0.0821 2.7464 C.3 1 noname 0.1007 6 C4 8.6024 1.3469 -0.4373 C.2 1 noname -0.0197 7 C5 6.6833 0.0461 0.2118 C.2 1 noname -0.0197 8 C6 11.9597 0.6366 2.8829 C.2 1 noname 0.1440 9 C7 10.9507 -1.4415 2.0922 C.3 1 noname -0.0184 10 C8 7.9741 1.6775 -1.6323 C.2 1 noname -0.0536 11 C9 6.0550 0.3766 -0.9832 C.2 1 noname -0.0536 12 O2 12.3660 0.9767 4.0151 O.2 1 noname -0.2494 13 O3 12.6891 0.9337 1.7865 O.3 1 noname -0.2138 14 C10 11.9088 -2.2556 2.9640 C.3 1 noname 0.0355 15 C11 6.7004 1.1924 -1.9053 C.2 1 noname -0.0172 16 C12 12.1517 -3.5529 2.3398 C.2 1 noname 0.1348 17 N2 6.0947 1.5111 -3.0573 N.3 1 noname -0.1414 18 O4 12.9111 -4.3791 2.8905 O.2 1 noname -0.2559 19 O5 11.5563 -3.8601 1.1678 O.3 1 noname -0.2189 20 C13 4.8227 0.9046 -3.1030 C.3 1 noname 0.0178 21 C14 4.1300 1.2690 -4.4203 C.3 1 noname 0.0478 22 N3 4.9490 0.7883 -5.4826 N.3 1 noname 0.0454 23 C15 2.6880 0.6981 -4.4089 C.3 1 noname 0.0187 24 C16 4.6430 -0.2791 -6.2822 C.2 1 noname -0.0055 25 C17 6.0772 1.4138 -5.7103 C.2 1 noname 0.0660 26 N4 2.5225 -0.5105 -5.1706 N.3 1 noname -0.1380 27 C18 3.4282 -0.9831 -6.1000 C.2 1 noname -0.1091 28 C19 5.4747 -0.6768 -7.3515 C.2 1 noname 0.0439 29 O6 6.1741 2.6053 -5.4666 O.2 1 noname -0.2961 30 N5 3.1025 -2.0410 -6.9160 N.3 1 noname 0.0125 31 O7 6.6561 -0.0626 -7.5744 O.3 1 noname -0.2508 32 N6 5.0541 -1.6995 -8.1559 N.2 1 noname -0.1683 33 C20 3.8902 -2.4016 -7.9726 C.2 1 noname 0.0142 34 N7 3.5493 -3.3735 -8.7740 N.2 1 noname -0.2283 35 H1 10.0663 1.5620 1.5463 H 1 noname 0.1322 36 H2 10.2251 -0.1632 3.7260 H 1 noname 0.0578 37 H3 9.6012 1.7273 -0.2233 H 1 noname 0.0631 38 H4 6.1772 -0.5936 0.9348 H 1 noname 0.0631 39 H5 9.9989 -1.9728 2.0898 H 1 noname 0.0293 40 H6 11.4684 -1.2467 1.1530 H 1 noname 0.0293 41 H7 8.4802 2.3171 -2.3554 H 1 noname 0.0639 42 H8 5.0562 -0.0038 -1.1973 H 1 noname 0.0639 43 H9 12.9724 0.1213 1.3608 H 1 noname 0.2213 44 H10 12.8692 -1.7402 2.9677 H 1 noname 0.0373 45 H11 11.3997 -2.4662 3.9046 H 1 noname 0.0373 46 H12 6.5184 2.0992 -3.7607 H 1 noname 0.1281 47 H13 11.5085 -4.8143 1.0736 H 1 noname 0.2213 48 H14 5.0150 -0.1683 -3.1052 H 1 noname 0.0449 49 H15 4.2591 1.3556 -2.2862 H 1 noname 0.0449 50 H16 4.0775 2.3390 -4.6218 H 1 noname 0.0503 51 H17 2.4677 0.4011 -3.3835 H 1 noname 0.0449 52 H18 2.0508 1.4234 -4.9150 H 1 noname 0.0449 53 H19 6.9642 0.9271 -6.1158 H 1 noname 0.1237 54 H20 1.6970 -1.0778 -5.0413 H 1 noname 0.1292 55 H21 2.2606 -2.5684 -6.7340 H 1 noname 0.1383 56 H22 7.0686 0.1519 -6.7345 H 1 noname 0.2199 57 H23 3.2677 -4.1760 -8.2293 H 1 noname 0.1904 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 21 20 1 22 21 22 1 23 21 23 1 24 22 24 1 25 22 25 1 26 23 26 1 27 24 27 2 28 24 28 1 29 25 29 2 30 26 27 1 31 27 30 1 32 28 31 1 33 28 32 2 34 30 33 1 35 32 33 1 36 33 34 2 37 3 35 1 38 5 36 1 39 6 37 1 40 7 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 17 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 23 51 1 54 23 52 1 55 25 53 1 56 26 54 1 57 30 55 1 58 31 56 1 59 34 57 1 @SUBSTRUCTURE 1 noname 1