@MOLECULE 76963042 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.4350 -1.8305 -1.3611 O.3 1 noname -0.3892 2 O2 2.7394 0.0770 0.2161 O.3 1 noname -0.2679 3 N1 5.6365 -2.7910 1.3011 N.3 1 noname -0.3093 4 N2 -0.9821 -2.1389 -0.2224 N.2 1 noname -0.1761 5 N3 -1.1774 -3.4176 -0.0049 N.2 1 noname -0.1880 6 N4 -0.3700 -5.5455 0.7457 N.3 1 noname -0.0881 7 N5 -1.6347 -5.8873 0.4547 N.3 1 noname -0.2297 8 C1 5.3151 -3.7670 2.3411 C.3 1 noname 0.0099 9 C2 4.4008 -2.2068 0.7824 C.3 1 noname 0.0241 10 C3 4.7371 -1.1855 -0.3060 C.3 1 noname 0.0904 11 C4 6.6084 -4.3784 2.8840 C.3 1 noname -0.0474 12 C5 4.5632 -3.0719 3.4779 C.3 1 noname -0.0474 13 C6 4.4375 -4.8721 1.7498 C.3 1 noname -0.0474 14 C7 3.4439 -0.5741 -0.8489 C.3 1 noname 0.0806 15 C8 1.5547 0.6700 -0.1406 C.2 1 noname 0.0234 16 C9 0.3149 -0.0513 -0.2539 C.2 1 noname -0.0011 17 C10 1.6301 2.0618 -0.4192 C.2 1 noname -0.0231 18 C11 0.1694 -1.4635 0.0873 C.2 1 noname 0.0210 19 C12 -0.7771 0.7102 -0.7824 C.2 1 noname -0.0268 20 C13 0.5218 2.7693 -0.9015 C.2 1 noname -0.0448 21 C14 -0.6797 2.0828 -1.0880 C.2 1 noname -0.0648 22 C15 1.1725 -2.2710 0.7288 C.2 1 noname 0.0033 23 C16 1.0643 -3.6698 0.7924 C.2 1 noname -0.0036 24 C17 -0.1866 -4.2325 0.4837 C.2 1 noname 0.0629 25 H1 6.2227 -2.0529 1.6961 H 1 noname 0.1228 26 H2 3.7756 -2.9941 0.3611 H 1 noname 0.0455 27 H3 3.8651 -1.7117 1.5923 H 1 noname 0.0455 28 H4 5.3623 -0.3982 0.1152 H 1 noname 0.0638 29 H5 6.3687 -5.1060 3.6593 H 1 noname 0.0249 30 H6 4.1979 -5.5997 2.5252 H 1 noname 0.0249 31 H7 3.5162 -4.4365 1.3631 H 1 noname 0.0249 32 H8 4.9733 -5.3672 0.9400 H 1 noname 0.0249 33 H9 4.3235 -3.7996 4.2533 H 1 noname 0.0249 34 H10 3.6418 -2.6364 3.0912 H 1 noname 0.0249 35 H11 5.1884 -2.2847 3.8991 H 1 noname 0.0249 36 H12 7.1441 -4.8735 2.0741 H 1 noname 0.0249 37 H13 7.2336 -3.5911 3.3052 H 1 noname 0.0249 38 H14 2.8187 -1.3613 -1.2701 H 1 noname 0.0599 39 H15 3.6835 0.1536 -1.6242 H 1 noname 0.0599 40 H16 5.6505 -1.1763 -2.0582 H 1 noname 0.2106 41 H17 2.5106 2.5686 -0.2936 H 1 noname 0.0650 42 H18 -1.6813 0.2683 -0.9519 H 1 noname 0.0630 43 H19 0.5930 3.7742 -1.1172 H 1 noname 0.0623 44 H20 -1.4926 2.5920 -1.4388 H 1 noname 0.0622 45 H21 1.9996 -1.8825 1.1638 H 1 noname 0.0647 46 H22 1.8690 -4.2382 1.0927 H 1 noname 0.0657 47 H23 -0.1972 -5.7150 1.6850 H 1 noname 0.1488 48 H24 -1.7733 -6.8803 0.6528 H 1 noname 0.1377 49 H25 -2.2771 -5.3333 1.0247 H 1 noname 0.1377 @BOND 1 10 1 1 2 1 40 1 3 2 14 1 4 2 15 1 5 3 8 1 6 3 9 1 7 3 25 1 8 4 5 1 9 4 18 2 10 5 24 2 11 6 7 1 12 6 24 1 13 6 47 1 14 7 48 1 15 7 49 1 16 8 11 1 17 8 12 1 18 8 13 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 14 1 23 10 28 1 24 11 29 1 25 11 36 1 26 11 37 1 27 12 33 1 28 12 34 1 29 12 35 1 30 13 30 1 31 13 31 1 32 13 32 1 33 14 38 1 34 14 39 1 35 15 16 1 36 15 17 2 37 16 18 1 38 16 19 2 39 17 20 1 40 17 41 1 41 18 22 1 42 19 21 1 43 19 42 1 44 20 21 2 45 20 43 1 46 21 44 1 47 22 23 2 48 22 45 1 49 23 24 1 50 23 46 1 @SUBSTRUCTURE 1 noname 1