@MOLECULE sobuzoxane 70 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6693 2.9819 1.4031 O.2 1 UNL1111111111 -0.4628 2 O 5.3716 0.1029 -1.6590 O.2 1 UNL1111111111 -0.4629 3 O -3.7156 -1.6311 1.8009 O.2 1 UNL1111111111 -0.4550 4 O -4.5035 -0.6736 -2.5653 O.2 1 UNL1111111111 -0.4547 5 O 6.7132 1.5544 0.6454 O.3 1 UNL1111111111 -0.4155 6 O -6.3278 -0.6858 0.0870 O.3 1 UNL1111111111 -0.4220 7 O 8.1571 -0.0934 0.7009 O.3 1 UNL1111111111 -0.3705 8 O -8.3344 0.1063 0.4716 O.3 1 UNL1111111111 -0.3656 9 O 8.2841 1.4213 -1.0105 O.2 1 UNL1111111111 -0.5259 10 O -8.0979 -2.1094 -0.0574 O.2 1 UNL1111111111 -0.5552 11 N 2.0608 0.4066 -0.3579 N.3 1 UNL1111111111 -0.4124 12 N -1.6136 -0.1083 -0.5895 N.3 1 UNL1111111111 -0.4112 13 N 4.5599 1.5816 -0.1488 N.am 1 UNL1111111111 -0.5651 14 N -4.1751 -1.1484 -0.3703 N.am 1 UNL1111111111 -0.5492 15 C 0.7942 -0.3563 -0.3134 C.3 1 UNL1111111111 -0.1121 16 C -0.3431 0.6477 -0.6435 C.3 1 UNL1111111111 -0.1123 17 C 2.3874 1.0095 0.9469 C.3 1 UNL1111111111 -0.2132 18 C 3.1868 -0.4097 -0.8446 C.3 1 UNL1111111111 -0.2047 19 C -2.2064 -0.0912 0.7604 C.3 1 UNL1111111111 -0.2118 20 C -2.5874 0.3703 -1.5866 C.3 1 UNL1111111111 -0.2070 21 C 3.5650 1.9578 0.7765 C.2 1 UNL1111111111 0.6018 22 C 4.4571 0.4214 -0.9415 C.2 1 UNL1111111111 0.5909 23 C -3.4069 -1.0239 0.8079 C.2 1 UNL1111111111 0.5987 24 C -3.8252 -0.5131 -1.5825 C.2 1 UNL1111111111 0.5971 25 C 5.8236 2.3224 -0.1669 C.3 1 UNL1111111111 0.1786 26 C -5.4717 -1.7987 -0.2836 C.3 1 UNL1111111111 0.1824 27 C 9.3552 -2.0841 0.9325 C.3 1 UNL1111111111 -0.0817 28 C -10.3112 1.3005 0.8073 C.3 1 UNL1111111111 -0.0827 29 C 9.3194 -0.7597 0.1578 C.3 1 UNL1111111111 -0.0374 30 C -9.7603 -0.1123 0.5716 C.3 1 UNL1111111111 -0.0354 31 C 7.7681 0.9849 -0.0142 C.2 1 UNL1111111111 0.7267 32 C -7.6434 -1.0093 0.1462 C.2 1 UNL1111111111 0.7247 33 C 10.7317 -2.7277 0.7491 C.3 1 UNL1111111111 -0.4523 34 C 8.2449 -3.0144 0.4400 C.3 1 UNL1111111111 -0.4494 35 C -10.2363 2.1214 -0.4814 C.3 1 UNL1111111111 -0.4497 36 C -11.7544 1.1918 1.3050 C.3 1 UNL1111111111 -0.4539 37 H 0.7921 -1.1631 -1.0807 H 1 UNL1111111111 0.1605 38 H 0.6131 -0.8587 0.6584 H 1 UNL1111111111 0.1327 39 H -0.1686 1.0584 -1.6642 H 1 UNL1111111111 0.1608 40 H -0.3168 1.5183 0.0424 H 1 UNL1111111111 0.1330 41 H 2.6289 0.2752 1.7505 H 1 UNL1111111111 0.1596 42 H 1.5095 1.5983 1.3081 H 1 UNL1111111111 0.1817 43 H 3.4017 -1.3135 -0.2279 H 1 UNL1111111111 0.1595 44 H 2.9364 -0.7758 -1.8738 H 1 UNL1111111111 0.1906 45 H -1.4463 -0.4574 1.4934 H 1 UNL1111111111 0.1827 46 H -2.5263 0.9176 1.1132 H 1 UNL1111111111 0.1606 47 H -2.9063 1.4296 -1.4509 H 1 UNL1111111111 0.1603 48 H -2.1178 0.3044 -2.6016 H 1 UNL1111111111 0.1897 49 H 5.7332 3.2909 0.3803 H 1 UNL1111111111 0.1799 50 H 6.2017 2.4512 -1.2075 H 1 UNL1111111111 0.1768 51 H -5.5108 -2.5574 0.5300 H 1 UNL1111111111 0.1731 52 H -5.8078 -2.2036 -1.2653 H 1 UNL1111111111 0.1749 53 H 9.1886 -1.8658 2.0181 H 1 UNL1111111111 0.1512 54 H -9.6853 1.8000 1.5902 H 1 UNL1111111111 0.1515 55 H 10.1938 -0.1173 0.3562 H 1 UNL1111111111 0.1378 56 H 9.1978 -0.9001 -0.9303 H 1 UNL1111111111 0.1493 57 H -9.9444 -0.7946 1.4186 H 1 UNL1111111111 0.1391 58 H -10.1273 -0.5711 -0.3619 H 1 UNL1111111111 0.1454 59 H 11.5335 -2.0906 1.1390 H 1 UNL1111111111 0.1460 60 H 10.7901 -3.6847 1.2810 H 1 UNL1111111111 0.1492 61 H 10.9487 -2.9302 -0.3062 H 1 UNL1111111111 0.1489 62 H 8.3814 -3.2928 -0.6108 H 1 UNL1111111111 0.1471 63 H 7.2634 -2.5301 0.5246 H 1 UNL1111111111 0.1533 64 H 8.2085 -3.9386 1.0259 H 1 UNL1111111111 0.1434 65 H -10.5601 3.1545 -0.3159 H 1 UNL1111111111 0.1440 66 H -9.2071 2.1573 -0.8641 H 1 UNL1111111111 0.1574 67 H -10.8666 1.7006 -1.2721 H 1 UNL1111111111 0.1456 68 H -11.8177 0.6471 2.2537 H 1 UNL1111111111 0.1461 69 H -12.1864 2.1857 1.4723 H 1 UNL1111111111 0.1502 70 H -12.3968 0.6783 0.5807 H 1 UNL1111111111 0.1485 @BOND 1 1 21 2 2 2 22 2 3 3 23 2 4 4 24 2 5 5 25 1 6 5 31 1 7 6 26 1 8 6 32 1 9 7 29 1 10 7 31 1 11 8 30 1 12 8 32 1 13 9 31 2 14 10 32 2 15 11 15 1 16 11 17 1 17 11 18 1 18 12 16 1 19 12 19 1 20 12 20 1 21 13 21 am 22 13 22 am 23 13 25 1 24 14 23 am 25 14 24 am 26 14 26 1 27 15 16 1 28 15 37 1 29 15 38 1 30 16 39 1 31 16 40 1 32 17 21 1 33 17 41 1 34 17 42 1 35 18 22 1 36 18 43 1 37 18 44 1 38 19 23 1 39 19 45 1 40 19 46 1 41 20 24 1 42 20 47 1 43 20 48 1 44 25 49 1 45 25 50 1 46 26 51 1 47 26 52 1 48 27 29 1 49 27 33 1 50 27 34 1 51 27 53 1 52 28 30 1 53 28 35 1 54 28 36 1 55 28 54 1 56 29 55 1 57 29 56 1 58 30 57 1 59 30 58 1 60 33 59 1 61 33 60 1 62 33 61 1 63 34 62 1 64 34 63 1 65 34 64 1 66 35 65 1 67 35 66 1 68 35 67 1 69 36 68 1 70 36 69 1 71 36 70 1