@MOLECULE bupheniode 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.8163 2.7248 0.3297 I 1 UNL111111 0.0192 2 I -2.8180 -3.3823 0.0606 I 1 UNL111111 0.0384 3 O 0.7887 1.6546 -2.1391 O.3 1 UNL111111 -0.5642 4 O -4.2869 -0.6308 0.6105 O.3 1 UNL111111 -0.4482 5 N 3.1272 1.1167 -0.8454 N.3 1 UNL111111 -0.6037 6 C 3.9637 1.9348 0.0686 C.3 1 UNL111111 0.0918 7 C 1.8850 0.6054 -0.2344 C.3 1 UNL111111 0.0230 8 C 5.4439 1.5042 -0.0012 C.3 1 UNL111111 -0.3120 9 C 0.8703 0.4433 -1.4142 C.3 1 UNL111111 0.1414 10 C 5.6825 0.1792 0.7366 C.3 1 UNL111111 -0.2962 11 C 3.8253 3.3999 -0.3809 C.3 1 UNL111111 -0.4616 12 C 2.0688 -0.7196 0.5120 C.3 1 UNL111111 -0.4970 13 C -0.5147 0.1821 -0.8885 C.ar 1 UNL111111 -0.0917 14 C 7.1032 -0.2546 0.5411 C.ar 1 UNL111111 0.0147 15 C -0.9592 -1.1282 -0.7089 C.ar 1 UNL111111 -0.1094 16 C -1.3501 1.2557 -0.5902 C.ar 1 UNL111111 -0.0621 17 C 7.4486 -1.0433 -0.5583 C.ar 1 UNL111111 -0.1809 18 C 8.0883 0.1418 1.4479 C.ar 1 UNL111111 -0.1757 19 C -2.6287 1.0244 -0.0896 C.ar 1 UNL111111 -0.2218 20 C -2.2302 -1.3662 -0.2019 C.ar 1 UNL111111 -0.1590 21 C -3.0763 -0.2879 0.1133 C.ar 1 UNL111111 0.2751 22 C 8.7726 -1.4317 -0.7491 C.ar 1 UNL111111 -0.1286 23 C 9.4114 -0.2490 1.2545 C.ar 1 UNL111111 -0.1323 24 C 9.7553 -1.0357 0.1566 C.ar 1 UNL111111 -0.1648 25 H 3.6081 1.8449 1.1270 H 1 UNL111111 0.1248 26 H 1.4789 1.3826 0.4639 H 1 UNL111111 0.1509 27 H 3.6588 0.3791 -1.2987 H 1 UNL111111 0.2703 28 H 5.7713 1.4232 -1.0557 H 1 UNL111111 0.1549 29 H 6.0835 2.2942 0.4377 H 1 UNL111111 0.1552 30 H 1.2033 -0.3399 -2.1314 H 1 UNL111111 0.1330 31 H 4.9829 -0.6000 0.3729 H 1 UNL111111 0.1479 32 H 5.4502 0.2966 1.8146 H 1 UNL111111 0.1504 33 H 4.1961 3.5378 -1.4031 H 1 UNL111111 0.1552 34 H 2.7732 3.7102 -0.3788 H 1 UNL111111 0.1545 35 H 4.3783 4.0749 0.2776 H 1 UNL111111 0.1428 36 H 1.1322 -1.0437 0.9838 H 1 UNL111111 0.1633 37 H 2.3997 -1.5256 -0.1509 H 1 UNL111111 0.1502 38 H 2.8101 -0.6223 1.3138 H 1 UNL111111 0.1539 39 H 1.6841 2.0775 -2.1682 H 1 UNL111111 0.3489 40 H -0.2929 -1.9527 -0.9767 H 1 UNL111111 0.1714 41 H -0.9747 2.2716 -0.7727 H 1 UNL111111 0.1934 42 H 6.6851 -1.3530 -1.2676 H 1 UNL111111 0.1489 43 H 7.8237 0.7569 2.3049 H 1 UNL111111 0.1518 44 H 9.0395 -2.0453 -1.6075 H 1 UNL111111 0.1487 45 H 10.1776 0.0608 1.9627 H 1 UNL111111 0.1482 46 H 10.7886 -1.3403 0.0070 H 1 UNL111111 0.1503 47 H -4.8954 0.1301 0.7732 H 1 UNL111111 0.3368 @BOND 1 39 3 1 2 3 9 1 3 30 9 1 4 44 22 1 5 9 13 1 6 9 7 1 7 33 11 1 8 27 5 1 9 42 17 1 10 28 8 1 11 40 15 1 12 13 15 ar 13 13 16 ar 14 5 7 1 15 5 6 1 16 41 16 1 17 22 17 ar 18 22 24 ar 19 15 20 ar 20 16 19 ar 21 17 14 ar 22 11 34 1 23 11 6 1 24 11 35 1 25 7 26 1 26 7 12 1 27 20 2 1 28 20 21 ar 29 37 12 1 30 19 21 ar 31 19 1 1 32 8 6 1 33 8 29 1 34 8 10 1 35 46 24 1 36 6 25 1 37 21 4 1 38 24 23 ar 39 31 10 1 40 12 36 1 41 12 38 1 42 14 10 1 43 14 18 ar 44 4 47 1 45 10 32 1 46 23 18 ar 47 23 45 1 48 18 43 1