@MOLECULE 127495 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.8006 0.1126 1.6403 O.2 1 noname -0.2509 2 C1 5.5731 0.3466 1.6698 C.2 1 noname 0.1315 3 N1 4.9145 1.1743 0.8153 N.3 1 noname -0.0966 4 N2 4.7075 -0.1821 2.5502 N.3 1 noname -0.1028 5 C2 3.6108 1.1878 1.1663 C.2 1 noname 0.0660 6 C3 5.4396 1.8754 -0.3413 C.3 1 noname 0.0261 7 C4 3.5065 0.3543 2.2871 C.2 1 noname 0.0538 8 C5 5.0045 -1.1216 3.5587 C.3 1 noname 0.0008 9 C6 2.4703 1.8191 0.6199 C.2 1 noname 0.0535 10 C7 5.6922 3.3935 -0.0848 C.3 1 noname -0.0232 11 C8 6.5243 1.1085 -1.1561 C.3 1 noname -0.0232 12 C9 2.2976 0.2055 2.9923 C.2 1 noname 0.0380 13 N3 2.4301 2.4949 -0.5804 N.2 1 noname -0.2202 14 C10 1.2528 1.6514 1.3681 C.2 1 noname 0.0250 15 C11 6.9936 3.9717 -0.7034 C.3 1 noname 0.0073 16 C12 7.9298 1.5379 -0.7273 C.3 1 noname 0.0073 17 N4 1.2241 0.8944 2.5078 N.2 1 noname -0.2301 18 C13 1.2820 3.0376 -1.0981 C.2 1 noname 0.0245 19 C14 0.0630 2.2486 0.8648 C.2 1 noname 0.0040 20 N5 8.1624 3.0260 -0.7464 N.3 1 noname -0.0617 21 C15 1.3107 3.6837 -2.3285 C.2 1 noname -0.0416 22 C16 0.0670 2.9386 -0.3770 C.2 1 noname -0.0050 23 C17 9.4116 3.5077 -0.8018 C.2 1 noname 0.0549 24 C18 2.4674 4.3312 -2.7466 C.2 1 noname -0.0236 25 C19 0.1827 3.6823 -3.1407 C.2 1 noname -0.0236 26 O2 10.3833 2.7222 -0.8375 O.2 1 noname -0.2864 27 C20 9.6378 4.9499 -0.8203 C.3 1 noname 0.1169 28 C21 2.4960 4.9773 -3.9770 C.2 1 noname -0.0223 29 C22 0.2113 4.3284 -4.3710 C.2 1 noname -0.0223 30 O3 10.4203 5.3209 0.3050 O.3 1 noname -0.3870 31 C23 1.3680 4.9759 -4.7892 C.2 1 noname 0.0093 32 O4 1.3959 5.6034 -5.9842 O.3 1 noname -0.2764 33 C24 0.9844 6.9525 -5.8201 C.3 1 noname 0.0423 34 H1 4.5631 1.8214 -0.9869 H 1 noname 0.0477 35 H2 4.8876 -2.1300 3.1617 H 1 noname 0.0404 36 H3 6.0315 -0.9806 3.8955 H 1 noname 0.0404 37 H4 4.3241 -0.9806 4.3985 H 1 noname 0.0404 38 H5 4.8775 3.9142 -0.5880 H 1 noname 0.0296 39 H6 5.8175 3.4906 0.9936 H 1 noname 0.0296 40 H7 6.4336 0.0556 -0.8891 H 1 noname 0.0296 41 H8 6.4158 1.4184 -2.1955 H 1 noname 0.0296 42 H9 2.1966 -0.4193 3.8797 H 1 noname 0.0857 43 H10 6.7649 4.1814 -1.7483 H 1 noname 0.0436 44 H11 7.3106 4.7783 -0.0424 H 1 noname 0.0436 45 H12 8.0281 1.2436 0.3176 H 1 noname 0.0436 46 H13 8.6099 1.1296 -1.4748 H 1 noname 0.0436 47 H14 -0.8620 2.1767 1.4369 H 1 noname 0.0646 48 H15 -0.8468 3.3846 -0.7698 H 1 noname 0.0646 49 H16 3.3519 4.3323 -2.1097 H 1 noname 0.0630 50 H17 -0.7244 3.1745 -2.8128 H 1 noname 0.0630 51 H18 10.2426 5.1711 -1.6998 H 1 noname 0.0661 52 H19 8.6683 5.4309 -0.6907 H 1 noname 0.0661 53 H20 3.4031 5.4851 -4.3049 H 1 noname 0.0650 54 H21 -0.6732 4.3273 -5.0080 H 1 noname 0.0650 55 H22 10.7317 4.5308 0.7527 H 1 noname 0.2107 56 H23 0.9137 7.1841 -4.7573 H 1 noname 0.0535 57 H24 1.7130 7.6142 -6.2885 H 1 noname 0.0535 58 H25 0.0105 7.0949 -6.2885 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 30 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1