@MOLECULE 13-hydroxyspartein-2-one 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1531 -0.9077 0.5214 O.3 1 UNL1111111111 -0.5664 2 O -0.1151 -1.8591 1.3329 O.2 1 UNL1111111111 -0.5867 3 N -0.4886 0.4392 -0.9615 N.3 1 UNL1111111111 -0.4515 4 N 1.4250 -0.2115 1.0697 N.am 1 UNL1111111111 -0.4800 5 C -0.0779 1.8173 1.0866 C.3 1 UNL1111111111 -0.1579 6 C 1.6847 1.6291 -0.6407 C.3 1 UNL1111111111 -0.1625 7 C -1.1316 1.3011 0.0673 C.3 1 UNL1111111111 0.0603 8 C 1.0024 2.6016 0.3303 C.3 1 UNL1111111111 -0.2938 9 C 2.3670 0.4905 0.1808 C.3 1 UNL1111111111 0.0949 10 C 0.6284 1.1289 -1.6482 C.3 1 UNL1111111111 -0.1189 11 C 0.6168 0.6985 1.8979 C.3 1 UNL1111111111 -0.0771 12 C -2.2227 0.5033 0.8037 C.3 1 UNL1111111111 -0.3781 13 C 3.1631 -0.4437 -0.7618 C.3 1 UNL1111111111 -0.3081 14 C -1.4823 -0.0365 -1.9581 C.3 1 UNL1111111111 -0.1071 15 C -3.2400 -0.0898 -0.1776 C.3 1 UNL1111111111 0.1826 16 C -2.5129 -0.9199 -1.2435 C.3 1 UNL1111111111 -0.3440 17 C 3.0283 -1.9170 -0.3754 C.3 1 UNL1111111111 -0.2455 18 C 0.8417 -1.4267 0.7154 C.2 1 UNL1111111111 0.6395 19 C 1.5471 -2.2777 -0.3155 C.3 1 UNL1111111111 -0.3549 20 H -0.6030 2.4891 1.8052 H 1 UNL1111111111 0.1412 21 H 2.4824 2.1606 -1.2093 H 1 UNL1111111111 0.1353 22 H -1.6061 2.1993 -0.4133 H 1 UNL1111111111 0.1097 23 H 0.5622 3.4552 -0.2151 H 1 UNL1111111111 0.1408 24 H 1.7343 3.0390 1.0323 H 1 UNL1111111111 0.1416 25 H 3.1055 0.9835 0.8783 H 1 UNL1111111111 0.1348 26 H 0.2840 1.9876 -2.2663 H 1 UNL1111111111 0.1144 27 H 1.0907 0.3947 -2.3459 H 1 UNL1111111111 0.1364 28 H 1.2947 1.1557 2.6549 H 1 UNL1111111111 0.1349 29 H -0.1371 0.1036 2.4676 H 1 UNL1111111111 0.1722 30 H -1.7541 -0.3315 1.3749 H 1 UNL1111111111 0.1921 31 H -2.7309 1.1408 1.5465 H 1 UNL1111111111 0.1507 32 H 4.2274 -0.1433 -0.7505 H 1 UNL1111111111 0.1415 33 H 2.8303 -0.3140 -1.8096 H 1 UNL1111111111 0.1448 34 H -0.9449 -0.6375 -2.7237 H 1 UNL1111111111 0.1338 35 H -1.9881 0.7960 -2.4923 H 1 UNL1111111111 0.1147 36 H -3.9049 0.6812 -0.6226 H 1 UNL1111111111 0.1330 37 H -3.2317 -1.3495 -1.9610 H 1 UNL1111111111 0.1520 38 H -1.9985 -1.7769 -0.7589 H 1 UNL1111111111 0.1723 39 H 3.5077 -2.1041 0.6063 H 1 UNL1111111111 0.1504 40 H 3.5577 -2.5588 -1.1032 H 1 UNL1111111111 0.1393 41 H 1.3981 -3.3482 -0.0685 H 1 UNL1111111111 0.1733 42 H 1.0498 -2.1177 -1.2948 H 1 UNL1111111111 0.1726 43 H -3.6820 -1.6040 1.0235 H 1 UNL1111111111 0.3235 @BOND 1 1 15 1 2 1 43 1 3 2 18 2 4 3 7 1 5 3 10 1 6 3 14 1 7 4 9 1 8 4 11 1 9 4 18 am 10 5 7 1 11 5 8 1 12 5 11 1 13 5 20 1 14 6 8 1 15 6 9 1 16 6 10 1 17 6 21 1 18 7 12 1 19 7 22 1 20 8 23 1 21 8 24 1 22 9 13 1 23 9 25 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 12 15 1 29 12 30 1 30 12 31 1 31 13 17 1 32 13 32 1 33 13 33 1 34 14 16 1 35 14 34 1 36 14 35 1 37 15 16 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 19 1 42 17 39 1 43 17 40 1 44 18 19 1 45 19 41 1 46 19 42 1