@MOLECULE FDBD02348 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8149 1.2040 -0.1565 C.3 1 UNK 0.0730 2 C1 -0.4644 -0.2791 -0.0213 C.3 1 UNK 0.1133 3 C2 -1.7330 -1.0771 0.2915 C.3 1 UNK 0.1154 4 C3 -1.3648 -2.5513 0.4848 C.3 1 UNK 0.1143 5 C4 -0.3184 -2.6631 1.5979 C.3 1 UNK 0.1341 6 C5 0.8955 -1.8040 1.2347 C.3 1 UNK 0.1887 7 O 0.4787 -0.4512 1.0385 O.3 1 UNK -0.3405 8 O1 1.4873 -2.2994 0.0321 O.3 1 UNK -0.3370 9 C6 2.8663 -1.9572 -0.1209 C.3 1 UNK 0.1290 10 C7 3.6571 -2.4760 1.0817 C.3 1 UNK 0.1157 11 C8 3.6740 -4.0058 1.0594 C.3 1 UNK 0.1214 12 C9 4.3229 -4.5274 2.3430 C.3 1 UNK 0.1230 13 C10 4.3396 -6.0342 2.3210 C.2 1 UNK 0.0728 14 O2 5.3923 -6.6262 2.2852 O.co2 1 UNK -0.5471 15 O3 3.1851 -6.7185 2.3411 O.co2 1 UNK -0.5471 16 O4 5.6623 -4.0375 2.4328 O.3 1 UNK -0.3833 17 O5 2.3346 -4.4957 0.9696 O.3 1 UNK -0.3585 18 P 1.7892 -5.3306 -0.2943 P.3 1 UNK -0.0144 19 O6 1.9174 -4.5106 -1.5197 O.2 1 UNK -0.6377 20 O7 2.6519 -6.6800 -0.4589 O.co2 1 UNK -0.5770 21 O8 0.2416 -5.7082 -0.0607 O.co2 1 UNK -0.5770 22 O9 4.9971 -1.9839 1.0189 O.3 1 UNK -0.3862 23 C11 3.0056 -0.4590 -0.2052 C.2 1 UNK 0.0731 24 O10 2.0196 0.2389 -0.2314 O.co2 1 UNK -0.5471 25 O11 4.2251 0.1001 -0.2511 O.co2 1 UNK -0.5471 26 O12 0.0851 -4.0267 1.7388 O.3 1 UNK -0.3841 27 O13 -2.5319 -3.2919 0.8474 O.3 1 UNK -0.3864 28 O14 -2.6552 -0.9522 -0.7929 O.3 1 UNK -0.3686 29 C12 -4.0230 -1.1204 -0.4149 C.3 1 UNK 0.0772 30 C13 -4.9155 -0.9668 -1.6481 C.3 1 UNK 0.1172 31 C14 -6.3923 -1.2302 -1.2793 C.3 1 UNK 0.1183 32 C15 -7.1799 -0.2116 -2.1333 C.3 1 UNK 0.1728 33 C16 -6.0858 0.5468 -2.9170 C.3 1 UNK 0.2980 34 N -6.4409 1.9620 -3.0485 N.ar 1 UNK -0.1333 35 C17 -6.0298 2.9757 -2.2351 C.ar 1 UNK 0.2499 36 N1 -6.5343 4.1043 -2.6419 N.ar 1 UNK -0.2989 37 C18 -7.2988 3.8872 -3.7389 C.ar 1 UNK 0.1769 38 C19 -8.0688 4.7042 -4.5844 C.ar 1 UNK 0.1499 39 N2 -8.1562 6.0676 -4.3644 N.pl3 1 UNK -0.3412 40 N3 -8.7107 4.1370 -5.6003 N.ar 1 UNK -0.2186 41 C20 -8.6328 2.8367 -5.8182 C.ar 1 UNK 0.1247 42 N4 -7.9244 2.0333 -5.0532 N.ar 1 UNK -0.1731 43 C21 -7.2434 2.5111 -4.0165 C.ar 1 UNK 0.3369 44 O15 -4.8885 0.3974 -2.1215 O.3 1 UNK -0.3093 45 O16 -8.0644 -0.8873 -3.0295 O.3 1 UNK -0.3803 46 O17 -6.7630 -2.5672 -1.6214 O.3 1 UNK -0.3862 47 O18 0.3463 1.9331 -0.5592 O.3 1 UNK -0.3924 48 H -1.1608 1.5760 0.7852 H 1 UNK 0.0584 49 H1 -1.5835 1.3233 -0.8912 H 1 UNK 0.0584 50 H2 -0.0390 -0.6296 -0.9384 H 1 UNK 0.0647 51 H3 -2.1851 -0.6995 1.1848 H 1 UNK 0.0649 52 H4 -0.9661 -2.9470 -0.4259 H 1 UNK 0.0648 53 H5 -0.7370 -2.3215 2.5215 H 1 UNK 0.0671 54 H6 1.6125 -1.8454 2.0278 H 1 UNK 0.0938 55 H7 3.2469 -2.4019 -1.0166 H 1 UNK 0.0686 56 H8 3.1949 -2.1375 1.9854 H 1 UNK 0.0650 57 H9 4.2349 -4.3440 0.2133 H 1 UNK 0.0656 58 H10 3.7620 -4.1892 3.1891 H 1 UNK 0.0682 59 H11 6.1708 -4.3441 1.6658 H 1 UNK 0.2104 60 H12 5.4162 -2.2907 0.1997 H 1 UNK 0.2100 61 H13 0.4651 -4.3395 0.9029 H 1 UNK 0.2101 62 H14 -2.8969 -2.9364 1.6728 H 1 UNK 0.2100 63 H15 -4.2863 -0.3792 0.3105 H 1 UNK 0.0587 64 H16 -4.1597 -2.0950 0.0052 H 1 UNK 0.0587 65 H17 -4.5532 -1.6562 -2.3818 H 1 UNK 0.0648 66 H18 -6.5821 -1.1226 -0.2318 H 1 UNK 0.0649 67 H19 -7.7887 0.4401 -1.5421 H 1 UNK 0.0716 68 H20 -5.9606 0.1659 -3.9090 H 1 UNK 0.1445 69 H21 -5.4100 2.8646 -1.4174 H 1 UNK 0.1600 70 H22 -6.3837 4.9800 -2.2181 H 1 UNK 0.1712 71 H23 -7.6759 6.4760 -3.6082 H 1 UNK 0.1438 72 H24 -8.6987 6.6292 -4.9640 H 1 UNK 0.1438 73 H25 -9.1466 2.4355 -6.6183 H 1 UNK 0.1050 74 H26 -7.5555 -1.4935 -3.5902 H 1 UNK 0.2103 75 H27 -6.6079 -2.7137 -2.5677 H 1 UNK 0.2100 76 H28 1.0431 1.8249 0.1069 H 1 UNK 0.2095 @BOND 1 1 2 1 2 1 47 1 3 2 7 1 4 2 3 1 5 3 4 1 6 3 28 1 7 4 5 1 8 4 27 1 9 5 6 1 10 5 26 1 11 6 7 1 12 6 8 1 13 8 9 1 14 9 10 1 15 9 23 1 16 10 11 1 17 10 22 1 18 11 12 1 19 11 17 1 20 12 13 1 21 12 16 1 22 13 14 ar 23 13 15 ar 24 17 18 1 25 18 19 2 26 18 20 1 27 18 21 1 28 23 24 ar 29 23 25 ar 30 28 29 1 31 29 30 1 32 30 44 1 33 30 31 1 34 31 32 1 35 31 46 1 36 32 33 1 37 32 45 1 38 33 34 1 39 33 44 1 40 34 43 ar 41 34 35 ar 42 35 36 ar 43 36 37 ar 44 37 43 ar 45 37 38 ar 46 38 39 1 47 38 40 ar 48 40 41 ar 49 41 42 ar 50 42 43 ar 51 1 48 1 52 1 49 1 53 2 50 1 54 3 51 1 55 4 52 1 56 5 53 1 57 6 54 1 58 9 55 1 59 10 56 1 60 11 57 1 61 12 58 1 62 16 59 1 63 22 60 1 64 26 61 1 65 27 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 31 66 1 70 32 67 1 71 33 68 1 72 35 69 1 73 36 70 1 74 39 71 1 75 39 72 1 76 41 73 1 77 45 74 1 78 46 75 1 79 47 76 1