@MOLECULE 50315730 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.0814 -2.6506 -0.3173 O.3 1 noname -0.3786 2 C1 1.3622 -1.3992 -0.0745 C.3 1 noname 0.0599 3 C2 1.7511 -3.5164 -1.4492 C.3 1 noname 0.0599 4 C3 -0.1145 -1.3437 -0.5972 C.3 1 noname 0.0282 5 C4 0.4704 -3.1435 -2.2538 C.3 1 noname 0.0282 6 N1 -0.4686 -2.5216 -1.3578 N.3 1 noname -0.0884 7 C5 -1.6583 -3.1607 -1.1886 C.2 1 noname 0.0358 8 N2 -1.6572 -4.2886 -0.4373 N.2 1 noname -0.2383 9 C6 -2.8640 -2.8060 -1.8165 C.2 1 noname 0.0008 10 C7 -2.7515 -5.1027 -0.2781 C.2 1 noname 0.0378 11 N3 -3.2200 -1.7848 -2.6144 N.3 1 noname -0.0441 12 C8 -3.9662 -3.6465 -1.6666 C.2 1 noname 0.0407 13 N4 -3.9041 -4.7611 -0.9129 N.2 1 noname -0.2473 14 C9 -2.6763 -6.2672 0.5153 C.2 1 noname -0.0157 15 C10 -4.5158 -1.9440 -2.9733 C.2 1 noname -0.0814 16 C11 -4.9955 -3.1153 -2.3992 C.2 1 noname 0.0112 17 C12 -3.8430 -7.1054 0.6593 C.2 1 noname -0.0115 18 C13 -1.4408 -6.6081 1.1772 C.2 1 noname -0.0224 19 C14 -6.3723 -3.6302 -2.5054 C.3 1 noname 0.0268 20 C15 -3.7773 -8.2769 1.4593 C.2 1 noname -0.0308 21 C16 -1.3673 -7.7780 1.9792 C.2 1 noname -0.0456 22 N5 -6.9926 -3.7387 -1.1734 N.3 1 noname -0.2989 23 C17 -2.5392 -8.5889 2.1034 C.2 1 noname -0.0340 24 C18 -4.9436 -9.1404 1.6201 C.3 1 noname 0.0683 25 C19 -8.3460 -4.2824 -1.3033 C.3 1 noname -0.0014 26 C20 -7.1934 -2.4698 -0.4770 C.3 1 noname -0.0014 27 O2 -4.6387 -10.4418 1.1405 O.3 1 noname -0.3915 28 C21 -8.8943 -4.2103 0.1077 C.3 1 noname -0.0392 29 C22 -8.2056 -2.9300 0.5681 C.3 1 noname -0.0392 30 H1 1.3133 -1.3303 1.0122 H 1 noname 0.0580 31 H2 1.9242 -0.6581 -0.6429 H 1 noname 0.0580 32 H3 2.5929 -3.3925 -2.1304 H 1 noname 0.0580 33 H4 1.5586 -4.4868 -0.9914 H 1 noname 0.0580 34 H5 -0.7735 -1.3666 0.2708 H 1 noname 0.0459 35 H6 -0.1819 -0.5229 -1.3111 H 1 noname 0.0459 36 H7 0.7347 -2.3757 -2.9809 H 1 noname 0.0459 37 H8 -0.0066 -4.0661 -2.5845 H 1 noname 0.0459 38 H9 -2.6159 -1.0261 -2.8965 H 1 noname 0.1523 39 H10 -5.0715 -1.2546 -3.6089 H 1 noname 0.0793 40 H11 -4.7789 -6.8524 0.1611 H 1 noname 0.0634 41 H12 -0.5578 -5.9780 1.0706 H 1 noname 0.0630 42 H13 -6.9426 -2.8794 -3.0524 H 1 noname 0.0482 43 H14 -6.2943 -4.6455 -2.8943 H 1 noname 0.0482 44 H15 -0.4392 -8.0456 2.4844 H 1 noname 0.0622 45 H16 -2.4861 -9.4875 2.7181 H 1 noname 0.0626 46 H17 -5.1246 -9.2434 2.6900 H 1 noname 0.0614 47 H18 -5.7267 -8.7505 0.9699 H 1 noname 0.0614 48 H19 -8.9155 -3.5977 -1.9318 H 1 noname 0.0430 49 H20 -8.2523 -5.3311 -1.5855 H 1 noname 0.0430 50 H21 -6.2599 -2.1967 0.0150 H 1 noname 0.0430 51 H22 -7.6713 -1.7724 -1.1650 H 1 noname 0.0430 52 H23 -4.5003 -11.0327 1.8843 H 1 noname 0.2105 53 H24 -9.9695 -4.0376 0.0593 H 1 noname 0.0280 54 H25 -8.5026 -5.0504 0.6811 H 1 noname 0.0280 55 H26 -7.6365 -3.1866 1.4617 H 1 noname 0.0280 56 H27 -8.9767 -2.1612 0.6152 H 1 noname 0.0280 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 22 25 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 28 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 11 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 21 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1