@MOLECULE androsterone, benzoate 63 67 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0520 -0.9527 0.5300 O.3 1 UNL1111111111 -0.4391 2 O 5.9531 2.0975 1.1145 O.2 1 UNL1111111111 -0.4554 3 O -4.6376 -1.3024 -1.0234 O.2 1 UNL1111111111 -0.5146 4 C 1.4499 -0.4481 0.4571 C.3 1 UNL1111111111 -0.1387 5 C 0.3931 -1.5902 0.3683 C.3 1 UNL1111111111 0.0649 6 C 2.2613 -0.3466 -0.8653 C.3 1 UNL1111111111 -0.1160 7 C 3.2480 0.8068 -0.6933 C.3 1 UNL1111111111 -0.1387 8 C -0.5280 -1.2621 -0.8397 C.3 1 UNL1111111111 -0.1064 9 C 4.2551 0.4844 0.4437 C.3 1 UNL1111111111 -0.0387 10 C 2.3758 -0.6106 1.6810 C.3 1 UNL1111111111 -0.2810 11 C 1.3257 -0.0889 -2.0552 C.3 1 UNL1111111111 -0.2838 12 C 3.4802 0.4603 1.7562 C.3 1 UNL1111111111 -0.2730 13 C 0.2653 -1.1897 -2.1513 C.3 1 UNL1111111111 -0.2857 14 C -0.4840 -1.5654 1.6446 C.3 1 UNL1111111111 -0.2832 15 C 4.1434 1.2209 -1.8761 C.3 1 UNL1111111111 -0.2722 16 C -1.6815 -2.2657 -0.9660 C.3 1 UNL1111111111 -0.3373 17 C 1.0634 -2.9625 0.2336 C.3 1 UNL1111111111 -0.4607 18 C 5.2697 1.6104 0.2591 C.2 1 UNL1111111111 0.4655 19 C -1.6770 -2.5241 1.5643 C.3 1 UNL1111111111 -0.2963 20 C 5.2850 2.0157 -1.2061 C.3 1 UNL1111111111 -0.3881 21 C -2.5209 -2.2734 0.3116 C.3 1 UNL1111111111 0.1515 22 C 5.0561 -0.8092 0.2498 C.3 1 UNL1111111111 -0.4475 23 C -4.0869 -0.5607 -0.2466 C.2 1 UNL1111111111 0.6065 24 C -4.4202 0.8538 0.0093 C.ar 1 UNL1111111111 -0.1450 25 C -5.6363 1.3423 -0.4725 C.ar 1 UNL1111111111 -0.0796 26 C -3.5406 1.6886 0.7001 C.ar 1 UNL1111111111 -0.0770 27 C -5.9751 2.6757 -0.2563 C.ar 1 UNL1111111111 -0.1760 28 C -3.8842 3.0219 0.9110 C.ar 1 UNL1111111111 -0.1779 29 C -5.0996 3.5129 0.4348 C.ar 1 UNL1111111111 -0.1041 30 H 0.8927 0.5133 0.5828 H 1 UNL1111111111 0.1373 31 H 2.8107 -1.2985 -1.0408 H 1 UNL1111111111 0.1419 32 H 2.6586 1.7136 -0.3946 H 1 UNL1111111111 0.1430 33 H -0.9781 -0.2526 -0.6518 H 1 UNL1111111111 0.1444 34 H 2.8388 -1.6145 1.6716 H 1 UNL1111111111 0.1413 35 H 1.7738 -0.5644 2.6082 H 1 UNL1111111111 0.1368 36 H 1.9116 -0.0437 -2.9913 H 1 UNL1111111111 0.1351 37 H 0.8379 0.8986 -1.9533 H 1 UNL1111111111 0.1408 38 H 3.0404 1.4529 1.9664 H 1 UNL1111111111 0.1425 39 H 4.1578 0.2529 2.6062 H 1 UNL1111111111 0.1504 40 H -0.4177 -0.9835 -2.9967 H 1 UNL1111111111 0.1390 41 H 0.7369 -2.1630 -2.3751 H 1 UNL1111111111 0.1384 42 H -0.8572 -0.5361 1.8135 H 1 UNL1111111111 0.1461 43 H 0.1276 -1.8201 2.5292 H 1 UNL1111111111 0.1345 44 H 3.5959 1.8274 -2.6121 H 1 UNL1111111111 0.1411 45 H 4.5264 0.3425 -2.4192 H 1 UNL1111111111 0.1429 46 H -2.3223 -2.0024 -1.8323 H 1 UNL1111111111 0.1619 47 H -1.3019 -3.2818 -1.1756 H 1 UNL1111111111 0.1490 48 H 0.3257 -3.7557 0.0720 H 1 UNL1111111111 0.1462 49 H 1.7604 -2.9926 -0.6103 H 1 UNL1111111111 0.1455 50 H 1.6262 -3.2238 1.1357 H 1 UNL1111111111 0.1416 51 H -1.3308 -3.5746 1.5656 H 1 UNL1111111111 0.1457 52 H -2.3080 -2.4043 2.4675 H 1 UNL1111111111 0.1499 53 H 5.1382 3.1058 -1.3020 H 1 UNL1111111111 0.1692 54 H 6.2673 1.8046 -1.6591 H 1 UNL1111111111 0.1683 55 H -3.3744 -2.9838 0.2369 H 1 UNL1111111111 0.1353 56 H 4.4126 -1.6951 0.3014 H 1 UNL1111111111 0.1563 57 H 5.5659 -0.8366 -0.7194 H 1 UNL1111111111 0.1473 58 H 5.8176 -0.9142 1.0336 H 1 UNL1111111111 0.1559 59 H -6.3107 0.6772 -1.0179 H 1 UNL1111111111 0.1720 60 H -2.5909 1.2983 1.0723 H 1 UNL1111111111 0.1692 61 H -6.9216 3.0632 -0.6277 H 1 UNL1111111111 0.1558 62 H -3.2043 3.6798 1.4485 H 1 UNL1111111111 0.1548 63 H -5.3663 4.5556 0.6030 H 1 UNL1111111111 0.1482 @BOND 1 1 21 1 2 1 23 1 3 2 18 2 4 3 23 2 5 4 5 1 6 4 6 1 7 4 10 1 8 4 30 1 9 5 8 1 10 5 14 1 11 5 17 1 12 6 7 1 13 6 11 1 14 6 31 1 15 7 9 1 16 7 15 1 17 7 32 1 18 8 13 1 19 8 16 1 20 8 33 1 21 9 12 1 22 9 18 1 23 9 22 1 24 10 12 1 25 10 34 1 26 10 35 1 27 11 13 1 28 11 36 1 29 11 37 1 30 12 38 1 31 12 39 1 32 13 40 1 33 13 41 1 34 14 19 1 35 14 42 1 36 14 43 1 37 15 20 1 38 15 44 1 39 15 45 1 40 16 21 1 41 16 46 1 42 16 47 1 43 17 48 1 44 17 49 1 45 17 50 1 46 18 20 1 47 19 21 1 48 19 51 1 49 19 52 1 50 20 53 1 51 20 54 1 52 21 55 1 53 22 56 1 54 22 57 1 55 22 58 1 56 23 24 1 57 24 25 ar 58 24 26 ar 59 25 27 ar 60 25 59 1 61 26 28 ar 62 26 60 1 63 27 29 ar 64 27 61 1 65 28 29 ar 66 28 62 1 67 29 63 1