@MOLECULE estra-1,3,5(10)-triene-2,3,16alpha,17beta-tetrol 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6755 1.6240 0.6709 O.3 1 UNL1111111111 -0.5459 2 O 5.2020 -1.1988 -0.9334 O.3 1 UNL1111111111 -0.5612 3 O -4.9985 1.9175 -0.3481 O.3 1 UNL1111111111 -0.4919 4 O -5.8377 -0.5455 0.4768 O.3 1 UNL1111111111 -0.4509 5 C 2.4620 0.8292 0.2050 C.3 1 UNL1111111111 0.0521 6 C 1.9716 -0.5559 -0.3162 C.3 1 UNL1111111111 -0.1515 7 C 0.5224 -0.7847 0.0995 C.3 1 UNL1111111111 -0.1099 8 C -0.3417 0.2893 -0.6158 C.3 1 UNL1111111111 -0.1154 9 C 3.9635 0.7555 -0.1778 C.3 1 UNL1111111111 0.0643 10 C 1.6515 1.9075 -0.5169 C.3 1 UNL1111111111 -0.2906 11 C 3.0459 -1.5362 0.1746 C.3 1 UNL1111111111 -0.3451 12 C 4.3612 -0.7299 0.0898 C.3 1 UNL1111111111 0.1059 13 C 0.1473 1.7081 -0.2522 C.3 1 UNL1111111111 -0.2702 14 C 0.0108 -2.1698 -0.3063 C.3 1 UNL1111111111 -0.2809 15 C 2.3523 1.0054 1.7218 C.3 1 UNL1111111111 -0.4435 16 C -1.8002 0.0790 -0.3022 C.ar 1 UNL1111111111 -0.0257 17 C -1.3896 -2.3671 0.2813 C.3 1 UNL1111111111 -0.2729 18 C -2.2803 -1.1751 0.0936 C.ar 1 UNL1111111111 0.0061 19 C -2.7013 1.1400 -0.4665 C.ar 1 UNL1111111111 -0.2515 20 C -3.6433 -1.3660 0.3550 C.ar 1 UNL1111111111 -0.2311 21 C -4.0489 0.9466 -0.2093 C.ar 1 UNL1111111111 0.1321 22 C -4.5291 -0.3074 0.2083 C.ar 1 UNL1111111111 0.2049 23 H 2.0074 -0.5472 -1.4353 H 1 UNL1111111111 0.1346 24 H 0.4175 -0.6701 1.2037 H 1 UNL1111111111 0.1519 25 H -0.2201 0.1561 -1.7234 H 1 UNL1111111111 0.1481 26 H 4.1546 1.0500 -1.2275 H 1 UNL1111111111 0.1220 27 H 1.8504 1.8844 -1.6033 H 1 UNL1111111111 0.1346 28 H 1.9642 2.9123 -0.1746 H 1 UNL1111111111 0.1502 29 H 2.8491 -1.8684 1.2068 H 1 UNL1111111111 0.1561 30 H 3.0943 -2.4517 -0.4343 H 1 UNL1111111111 0.1525 31 H 4.9970 -0.8321 0.9928 H 1 UNL1111111111 0.1540 32 H -0.0792 1.9142 0.8112 H 1 UNL1111111111 0.1480 33 H -0.4141 2.4618 -0.8355 H 1 UNL1111111111 0.1331 34 H 0.6922 -2.9602 0.0563 H 1 UNL1111111111 0.1383 35 H -0.0135 -2.2699 -1.4068 H 1 UNL1111111111 0.1415 36 H 1.3158 0.9782 2.0713 H 1 UNL1111111111 0.1446 37 H 2.9095 0.2339 2.2632 H 1 UNL1111111111 0.1471 38 H 2.7799 1.9725 2.0250 H 1 UNL1111111111 0.1645 39 H -1.3099 -2.5861 1.3691 H 1 UNL1111111111 0.1537 40 H -1.8571 -3.2675 -0.1696 H 1 UNL1111111111 0.1511 41 H 5.6324 1.5847 0.4672 H 1 UNL1111111111 0.3175 42 H 4.7266 -1.2870 -1.7809 H 1 UNL1111111111 0.3152 43 H -2.3516 2.1133 -0.8008 H 1 UNL1111111111 0.1620 44 H -4.0230 -2.3358 0.6722 H 1 UNL1111111111 0.1766 45 H -4.5947 2.7934 -0.5524 H 1 UNL1111111111 0.3356 46 H -6.3780 0.2784 0.3459 H 1 UNL1111111111 0.3400 @BOND 1 1 9 1 2 1 41 1 3 2 12 1 4 2 42 1 5 3 21 1 6 3 45 1 7 4 22 1 8 4 46 1 9 5 6 1 10 5 9 1 11 5 10 1 12 5 15 1 13 6 7 1 14 6 11 1 15 6 23 1 16 7 8 1 17 7 14 1 18 7 24 1 19 8 13 1 20 8 16 1 21 8 25 1 22 9 12 1 23 9 26 1 24 10 13 1 25 10 27 1 26 10 28 1 27 11 12 1 28 11 29 1 29 11 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 17 1 34 14 34 1 35 14 35 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 18 ar 40 16 19 ar 41 17 18 1 42 17 39 1 43 17 40 1 44 18 20 ar 45 19 21 ar 46 19 43 1 47 20 22 ar 48 20 44 1 49 21 22 ar