@MOLECULE ly-341,495 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.2107 2.9624 -1.6164 O.3 1 UNL11111111 -0.5488 2 O 2.0203 2.4612 1.2794 O.3 1 UNL11111111 -0.5854 3 O -3.0275 0.7741 -1.9909 O.2 1 UNL11111111 -0.5154 4 O 1.0064 2.2059 -0.6928 O.2 1 UNL11111111 -0.4612 5 O 0.5120 -1.6060 -1.5246 O.3 1 UNL11111111 -0.2707 6 N -0.5336 2.3068 2.2940 N.3 1 UNL11111111 -0.6520 7 C -1.1437 0.8168 0.4233 C.3 1 UNL11111111 -0.1498 8 C -2.3590 1.6942 0.1480 C.3 1 UNL11111111 -0.2415 9 C -2.4984 0.4101 0.9395 C.3 1 UNL11111111 -0.2873 10 C -0.0337 1.2823 1.3492 C.3 1 UNL11111111 0.1677 11 C 0.6230 0.1043 2.1169 C.3 1 UNL11111111 -0.3256 12 C -2.8742 1.7007 -1.2369 C.2 1 UNL11111111 0.6579 13 C 1.1075 -1.1222 1.3094 C.3 1 UNL11111111 -0.0861 14 C 1.0073 2.0076 0.4871 C.2 1 UNL11111111 0.6220 15 C -0.0402 -1.9587 0.8276 C.ar 1 UNL11111111 -0.1194 16 C 2.0181 -0.7315 0.1872 C.ar 1 UNL11111111 -0.1462 17 C -0.2721 -2.1419 -0.5356 C.ar 1 UNL11111111 0.2056 18 C 1.6704 -0.9822 -1.1392 C.ar 1 UNL11111111 0.2201 19 C -0.9073 -2.5827 1.7272 C.ar 1 UNL11111111 -0.1173 20 C 3.2524 -0.1256 0.4380 C.ar 1 UNL11111111 -0.1029 21 C -1.3557 -2.8791 -1.0234 C.ar 1 UNL11111111 -0.2025 22 C 2.4850 -0.6112 -2.2145 C.ar 1 UNL11111111 -0.2047 23 C -1.9878 -3.3286 1.2651 C.ar 1 UNL11111111 -0.1975 24 C 4.0853 0.2402 -0.6145 C.ar 1 UNL11111111 -0.2036 25 C -2.2164 -3.4679 -0.1061 C.ar 1 UNL11111111 -0.1007 26 C 3.6966 0.0076 -1.9370 C.ar 1 UNL11111111 -0.0855 27 H -0.7350 0.2653 -0.4441 H 1 UNL11111111 0.1974 28 H -2.4346 2.6673 0.6624 H 1 UNL11111111 0.2159 29 H -2.7325 0.4574 1.9974 H 1 UNL11111111 0.1553 30 H -2.9955 -0.4498 0.4835 H 1 UNL11111111 0.1797 31 H 1.4902 0.5061 2.6841 H 1 UNL11111111 0.1621 32 H -0.1028 -0.2525 2.8763 H 1 UNL11111111 0.1526 33 H 1.7074 -1.7588 2.0266 H 1 UNL11111111 0.1626 34 H 0.2184 2.7598 2.7926 H 1 UNL11111111 0.2724 35 H -1.2010 1.9318 2.9463 H 1 UNL11111111 0.2593 36 H -3.5247 3.0166 -2.5516 H 1 UNL11111111 0.3498 37 H 2.7189 2.9480 0.7788 H 1 UNL11111111 0.3591 38 H -0.7379 -2.4842 2.7979 H 1 UNL11111111 0.1468 39 H 3.5578 0.0685 1.4656 H 1 UNL11111111 0.1531 40 H -1.5125 -2.9703 -2.0969 H 1 UNL11111111 0.1800 41 H 2.1595 -0.8033 -3.2347 H 1 UNL11111111 0.1775 42 H -2.6589 -3.8059 1.9747 H 1 UNL11111111 0.1514 43 H 5.0437 0.7098 -0.4094 H 1 UNL11111111 0.1507 44 H -3.0724 -4.0424 -0.4582 H 1 UNL11111111 0.1537 45 H 4.3486 0.3130 -2.7547 H 1 UNL11111111 0.1513 @BOND 1 41 22 1 2 45 26 1 3 36 1 1 4 22 26 ar 5 22 18 ar 6 40 21 1 7 3 12 2 8 26 24 ar 9 1 12 1 10 5 18 1 11 5 17 1 12 12 8 1 13 18 16 ar 14 21 17 ar 15 21 25 ar 16 4 14 2 17 24 43 1 18 24 20 ar 19 17 15 ar 20 44 25 1 21 27 7 1 22 25 23 ar 23 8 7 1 24 8 28 1 25 8 9 1 26 16 20 ar 27 16 13 1 28 7 9 1 29 7 10 1 30 20 39 1 31 30 9 1 32 14 2 1 33 14 10 1 34 37 2 1 35 15 13 1 36 15 19 ar 37 9 29 1 38 23 19 ar 39 23 42 1 40 13 33 1 41 13 11 1 42 10 11 1 43 10 6 1 44 19 38 1 45 11 31 1 46 11 32 1 47 6 34 1 48 6 35 1