@MOLECULE 50361644 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 3.3444 0.7175 -1.5184 O.2 1 noname -0.2822 2 C1 3.3990 0.8871 -0.2811 C.2 1 noname 0.1056 3 C2 4.2345 -0.0057 0.5434 C.2 1 noname 0.0676 4 C3 2.6241 1.9834 0.3451 C.2 1 noname 0.0112 5 N1 4.8356 -1.0573 -0.0745 N.2 1 noname -0.2131 6 C4 4.4403 0.0859 1.9399 C.2 1 noname 0.0292 7 C5 2.4725 3.2781 -0.1127 C.2 1 noname -0.0165 8 C6 1.9179 1.9345 1.5538 C.2 1 noname -0.0521 9 C7 5.5732 -2.0329 0.5451 C.2 1 noname 0.0672 10 N2 5.1052 -0.9258 2.5719 N.2 1 noname -0.2289 11 C8 2.8458 3.9714 -1.2873 C.2 1 noname 0.0498 12 C9 1.7312 3.9651 0.8566 C.2 1 noname 0.0988 13 N3 1.4209 3.1462 1.8692 N.3 1 noname 0.0312 14 N4 6.3939 -2.8402 -0.1423 N.3 1 noname -0.0948 15 C10 5.6634 -2.0005 1.9495 C.2 1 noname 0.0298 16 N5 2.4112 5.2682 -1.3996 N.2 1 noname -0.2643 17 N6 3.5863 3.3918 -2.2419 N.3 1 noname -0.1112 18 N7 1.3433 5.2593 0.7040 N.2 1 noname -0.2518 19 C11 0.7113 3.4861 3.0392 C.3 1 noname -0.0371 20 C12 7.3463 -2.1869 -0.9916 C.3 1 noname 0.0342 21 C13 1.6715 5.9218 -0.4448 C.2 1 noname 0.0537 22 C14 1.6949 3.9476 4.1164 C.3 1 noname -0.0464 23 C15 -0.0588 2.2633 3.5419 C.3 1 noname -0.0464 24 C16 8.3858 -1.3492 -0.2323 C.3 1 noname 0.0578 25 C17 8.2704 -3.1124 -1.7623 C.3 1 noname -0.0221 26 N8 9.2681 -0.9597 -1.3314 N.3 1 noname -0.0647 27 C18 9.1159 -2.2059 0.6976 C.2 1 noname -0.0465 28 C19 9.4023 -2.1601 -2.1668 C.3 1 noname 0.0080 29 C20 9.8340 0.2381 -1.5334 C.2 1 noname 0.0429 30 C21 9.0843 -1.9374 2.0611 C.2 1 noname -0.0517 31 C22 9.8427 -3.2900 0.2195 C.2 1 noname -0.0517 32 O2 10.5707 0.4218 -2.5263 O.2 1 noname -0.2958 33 C23 9.5899 1.3285 -0.5937 C.3 1 noname 0.0097 34 C24 9.7793 -2.7530 2.9464 C.2 1 noname -0.0591 35 C25 10.5377 -4.1056 1.1048 C.2 1 noname -0.0591 36 C26 10.5061 -3.8371 2.4682 C.2 1 noname -0.0613 37 H1 4.0874 0.9335 2.5273 H 1 noname 0.0863 38 H2 1.7717 1.0533 2.1784 H 1 noname 0.0800 39 H3 6.3037 -3.8401 -0.0315 H 1 noname 0.1300 40 H4 6.1489 -2.7812 2.5351 H 1 noname 0.0873 41 H5 3.1741 3.1733 -3.1378 H 1 noname 0.1258 42 H6 4.5565 3.1733 -2.0656 H 1 noname 0.1258 43 H7 0.0378 4.2893 2.7402 H 1 noname 0.0503 44 H8 6.6154 -1.6512 -1.5973 H 1 noname 0.0489 45 H9 1.3494 6.9520 -0.5967 H 1 noname 0.1062 46 H10 1.2735 3.7499 5.1020 H 1 noname 0.0249 47 H11 2.6340 3.4052 4.0072 H 1 noname 0.0249 48 H12 1.8780 5.0166 4.0072 H 1 noname 0.0249 49 H13 -0.0617 2.2587 4.6319 H 1 noname 0.0249 50 H14 -1.0847 2.3043 3.1760 H 1 noname 0.0249 51 H15 0.4214 1.3558 3.1760 H 1 noname 0.0249 52 H16 8.0187 -0.5131 0.3628 H 1 noname 0.0539 53 H17 8.6706 -3.8508 -1.0675 H 1 noname 0.0296 54 H18 7.7524 -3.4377 -2.6646 H 1 noname 0.0296 55 H19 10.3490 -2.6260 -1.8934 H 1 noname 0.0436 56 H20 9.2269 -1.8452 -3.1955 H 1 noname 0.0436 57 H21 8.5144 -1.0872 2.4360 H 1 noname 0.0626 58 H22 9.8675 -3.5006 -0.8497 H 1 noname 0.0626 59 H23 9.6736 0.9545 0.4266 H 1 noname 0.0324 60 H24 10.3255 2.1170 -0.7532 H 1 noname 0.0324 61 H25 8.5885 1.7283 -0.7532 H 1 noname 0.0324 62 H26 9.7545 -2.5424 4.0156 H 1 noname 0.0622 63 H27 11.1076 -4.9558 0.7298 H 1 noname 0.0622 64 H28 11.0511 -4.4767 3.1625 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 2 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 1 14 9 15 2 15 10 15 1 16 11 16 1 17 11 17 1 18 12 18 2 19 12 13 1 20 13 19 1 21 20 14 1 22 16 21 2 23 18 21 1 24 19 22 1 25 19 23 1 26 24 20 1 27 20 25 1 28 24 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 28 1 33 27 30 2 34 27 31 1 35 29 32 2 36 29 33 1 37 30 34 1 38 31 35 2 39 34 36 2 40 35 36 1 41 6 37 1 42 8 38 1 43 14 39 1 44 15 40 1 45 17 41 1 46 17 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 31 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 35 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1