@MOLECULE 50315732 59 63 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 -0.0882 7 C5 -1.6583 -3.1607 -1.1886 C.2 1 noname 0.0372 8 N2 -1.6572 -4.2886 -0.4373 N.2 1 noname -0.2380 9 C6 -2.8640 -2.8060 -1.8165 C.2 1 noname 0.0022 10 C7 -2.7515 -5.1027 -0.2781 C.2 1 noname 0.0385 11 N3 -3.2200 -1.7848 -2.6144 N.3 1 noname -0.0387 12 C8 -3.9662 -3.6465 -1.6666 C.2 1 noname 0.0423 13 N4 -3.9041 -4.7611 -0.9129 N.2 1 noname -0.2470 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 -0.0778 16 C11 -2.3822 -0.7227 -3.0120 C.3 1 noname -0.0638 17 C12 -4.9955 -3.1153 -2.3992 C.2 1 noname 0.0127 18 C13 -3.8430 -7.1054 0.6593 C.2 1 noname -0.0115 19 C14 -1.4408 -6.6081 1.1772 C.2 1 noname -0.0224 20 C15 -6.3723 -3.6302 -2.5054 C.3 1 noname 0.0269 21 C16 -3.7773 -8.2769 1.4593 C.2 1 noname -0.0308 22 C17 -1.3673 -7.7780 1.9792 C.2 1 noname -0.0456 23 N5 -6.9926 -3.7387 -1.1734 N.3 1 noname -0.2989 24 C18 -2.5392 -8.5889 2.1034 C.2 1 noname -0.0340 25 C19 -4.9436 -9.1404 1.6201 C.3 1 noname 0.0683 26 C20 -8.3460 -4.2824 -1.3033 C.3 1 noname -0.0014 27 C21 -7.1934 -2.4698 -0.4770 C.3 1 noname -0.0014 28 O2 -4.6387 -10.4418 1.1405 O.3 1 noname -0.3915 29 C22 -8.8943 -4.2103 0.1077 C.3 1 noname -0.0392 30 C23 -8.2056 -2.9300 0.5681 C.3 1 noname -0.0392 31 H1 1.3133 -1.3303 1.0122 H 1 noname 0.0580 32 H2 1.9242 -0.6581 -0.6429 H 1 noname 0.0580 33 H3 2.5929 -3.3925 -2.1304 H 1 noname 0.0580 34 H4 1.5586 -4.4868 -0.9914 H 1 noname 0.0580 35 H5 -0.7735 -1.3666 0.2708 H 1 noname 0.0459 36 H6 -0.1819 -0.5229 -1.3111 H 1 noname 0.0459 37 H7 0.7347 -2.3757 -2.9809 H 1 noname 0.0459 38 H8 -0.0066 -4.0661 -2.5845 H 1 noname 0.0459 39 H9 -5.0715 -1.2546 -3.6089 H 1 noname 0.0795 40 H10 -1.9868 -0.2214 -2.1286 H 1 noname 0.0436 41 H11 -1.5573 -1.1140 -3.6075 H 1 noname 0.0436 42 H12 -2.9548 -0.0116 -3.6075 H 1 noname 0.0436 43 H13 -4.7789 -6.8524 0.1611 H 1 noname 0.0634 44 H14 -0.5578 -5.9780 1.0706 H 1 noname 0.0630 45 H15 -6.9426 -2.8794 -3.0524 H 1 noname 0.0482 46 H16 -6.2943 -4.6455 -2.8943 H 1 noname 0.0482 47 H17 -0.4392 -8.0456 2.4844 H 1 noname 0.0622 48 H18 -2.4861 -9.4875 2.7181 H 1 noname 0.0626 49 H19 -5.1246 -9.2434 2.6900 H 1 noname 0.0614 50 H20 -5.7267 -8.7505 0.9699 H 1 noname 0.0614 51 H21 -8.9155 -3.5977 -1.9318 H 1 noname 0.0430 52 H22 -8.2523 -5.3311 -1.5855 H 1 noname 0.0430 53 H23 -6.2599 -2.1967 0.0150 H 1 noname 0.0430 54 H24 -7.6713 -1.7724 -1.1650 H 1 noname 0.0430 55 H25 -4.5003 -11.0327 1.8843 H 1 noname 0.2105 56 H26 -9.9695 -4.0376 0.0593 H 1 noname 0.0280 57 H27 -8.5026 -5.0504 0.6811 H 1 noname 0.0280 58 H28 -7.6365 -3.1866 1.4617 H 1 noname 0.0280 59 H29 -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 11 16 1 17 12 17 1 18 12 13 1 19 14 18 2 20 14 19 1 21 15 17 2 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 24 1 29 23 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 30 1 34 29 30 1 35 2 31 1 36 2 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 16 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1