@MOLECULE miroestrol 48 52 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.8727 -0.6563 0.9740 O.3 1 UNL1111111 -0.5519 2 O -1.4627 1.9629 -1.7393 O.3 1 UNL1111111 -0.5207 3 O -4.0644 -1.3697 -1.5869 O.3 1 UNL1111111 -0.5408 4 O -1.5038 2.6195 1.0631 O.2 1 UNL1111111 -0.4270 5 O 2.2175 1.9961 0.1500 O.3 1 UNL1111111 -0.2762 6 O 6.3530 -0.2672 0.2745 O.3 1 UNL1111111 -0.4649 7 C -1.4707 -1.4497 -0.0790 C.3 1 UNL1111111 -0.1297 8 C -1.8843 -0.3409 -1.0947 C.3 1 UNL1111111 -0.2453 9 C 0.0063 -1.3545 0.4223 C.3 1 UNL1111111 0.1007 10 C -3.5742 -0.3398 0.5638 C.3 1 UNL1111111 0.2685 11 C -1.3002 1.0219 -0.6972 C.3 1 UNL1111111 0.2249 12 C -3.4161 -0.2839 -0.9823 C.3 1 UNL1111111 0.0689 13 C -2.5662 -1.4196 1.0126 C.3 1 UNL1111111 -0.3526 14 C 0.7803 -0.4424 -0.5925 C.3 1 UNL1111111 -0.0873 15 C 0.1749 0.9262 -0.4768 C.2 1 UNL1111111 -0.2127 16 C -3.2499 1.0442 1.1245 C.3 1 UNL1111111 -0.4273 17 C -1.9875 1.6401 0.5596 C.2 1 UNL1111111 0.4252 18 C 0.1643 -0.7684 1.8291 C.3 1 UNL1111111 -0.4617 19 C 0.5651 -2.7860 0.4490 C.3 1 UNL1111111 -0.4722 20 C 2.2654 -0.3835 -0.3890 C.ar 1 UNL1111111 -0.1822 21 C 0.8876 2.0111 -0.1493 C.2 1 UNL1111111 0.1360 22 C 2.8825 0.8076 0.0078 C.ar 1 UNL1111111 0.2791 23 C 3.0899 -1.4829 -0.6484 C.ar 1 UNL1111111 -0.0528 24 C 4.2524 0.9095 0.2596 C.ar 1 UNL1111111 -0.3911 25 C 4.4592 -1.4312 -0.4213 C.ar 1 UNL1111111 -0.2977 26 C 5.0167 -0.2364 0.0514 C.ar 1 UNL1111111 0.3345 27 H -1.5608 -2.4214 -0.6243 H 1 UNL1111111 0.1338 28 H -1.5597 -0.5964 -2.1254 H 1 UNL1111111 0.1750 29 H -3.9026 0.5843 -1.4640 H 1 UNL1111111 0.1512 30 H -3.0656 -2.3971 1.1114 H 1 UNL1111111 0.1514 31 H -2.1804 -1.2065 2.0207 H 1 UNL1111111 0.1698 32 H 0.6009 -0.8424 -1.6276 H 1 UNL1111111 0.1554 33 H -4.1054 1.7359 0.9489 H 1 UNL1111111 0.1962 34 H -3.1826 1.0024 2.2348 H 1 UNL1111111 0.1967 35 H 1.2248 -0.5821 2.0506 H 1 UNL1111111 0.1605 36 H -0.0727 -3.4451 1.0496 H 1 UNL1111111 0.1473 37 H 1.5610 -2.8161 0.9094 H 1 UNL1111111 0.1598 38 H 0.6434 -3.2198 -0.5521 H 1 UNL1111111 0.1415 39 H -0.2068 -1.4470 2.6036 H 1 UNL1111111 0.1447 40 H -0.3501 0.1929 1.9403 H 1 UNL1111111 0.1545 41 H -5.3321 -1.1828 0.2794 H 1 UNL1111111 0.3384 42 H -2.3806 1.9755 -2.0783 H 1 UNL1111111 0.3108 43 H -3.6296 -2.2200 -1.3671 H 1 UNL1111111 0.3206 44 H 0.5473 3.0423 -0.0439 H 1 UNL1111111 0.1992 45 H 2.6549 -2.4005 -1.0477 H 1 UNL1111111 0.1556 46 H 4.6837 1.8478 0.5879 H 1 UNL1111111 0.1847 47 H 5.0998 -2.2884 -0.6066 H 1 UNL1111111 0.1793 48 H 6.7006 0.6023 0.5928 H 1 UNL1111111 0.3303 @BOND 1 28 8 1 2 42 2 1 3 2 11 1 4 32 14 1 5 3 43 1 6 3 12 1 7 29 12 1 8 8 12 1 9 8 11 1 10 8 7 1 11 45 23 1 12 12 10 1 13 11 15 1 14 11 17 1 15 23 25 ar 16 23 20 ar 17 27 7 1 18 47 25 1 19 14 15 1 20 14 20 1 21 14 9 1 22 38 19 1 23 15 21 2 24 25 26 ar 25 20 22 ar 26 21 44 1 27 21 5 1 28 7 9 1 29 7 13 1 30 22 5 1 31 22 24 ar 32 26 24 ar 33 26 6 1 34 24 46 1 35 6 48 1 36 41 1 1 37 9 19 1 38 9 18 1 39 19 37 1 40 19 36 1 41 17 4 2 42 17 16 1 43 10 1 1 44 10 13 1 45 10 16 1 46 33 16 1 47 13 30 1 48 13 31 1 49 16 34 1 50 18 40 1 51 18 35 1 52 18 39 1