@MOLECULE (7alpha,9alpha,11alpha)-spartein-10-one 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.4999 -2.4771 0.5262 O.2 1 UNL111111111 -0.5754 2 N 1.2733 0.8617 -0.1649 N.3 1 UNL111111111 -0.4446 3 N -1.6957 -0.7277 -0.2524 N.am 1 UNL111111111 -0.4997 4 C -0.5679 0.8795 -1.8443 C.3 1 UNL111111111 -0.1487 5 C 0.5262 -1.2489 -1.2476 C.3 1 UNL111111111 -0.2171 6 C 1.7195 -0.4828 -0.6201 C.3 1 UNL111111111 0.0601 7 C -1.7197 0.6311 -0.8252 C.3 1 UNL111111111 0.1075 8 C -0.0728 -0.4571 -2.4124 C.3 1 UNL111111111 -0.2812 9 C 0.6610 1.6266 -1.2783 C.3 1 UNL111111111 -0.1278 10 C -0.5580 -1.5103 -0.2136 C.2 1 UNL111111111 0.6031 11 C 2.2818 -1.2686 0.5823 C.3 1 UNL111111111 -0.2949 12 C -1.7439 1.6956 0.2953 C.3 1 UNL111111111 -0.3221 13 C 2.4027 1.6327 0.4156 C.3 1 UNL111111111 -0.1083 14 C -2.7635 -0.9945 0.7256 C.3 1 UNL111111111 -0.0643 15 C 3.4461 -0.5084 1.2212 C.3 1 UNL111111111 -0.2590 16 C -2.9115 1.4522 1.2565 C.3 1 UNL111111111 -0.2592 17 C 2.9613 0.8837 1.6380 C.3 1 UNL111111111 -0.2721 18 C -2.7876 0.0482 1.8559 C.3 1 UNL111111111 -0.2987 19 H -0.9886 1.5072 -2.6670 H 1 UNL111111111 0.1383 20 H 0.8963 -2.2436 -1.6020 H 1 UNL111111111 0.1712 21 H 2.5191 -0.3959 -1.4029 H 1 UNL111111111 0.1146 22 H -2.6898 0.6960 -1.3968 H 1 UNL111111111 0.1307 23 H 0.6746 -0.2980 -3.2093 H 1 UNL111111111 0.1437 24 H -0.9037 -1.0194 -2.8802 H 1 UNL111111111 0.1546 25 H 1.3781 1.8188 -2.1076 H 1 UNL111111111 0.1157 26 H 0.3582 2.6226 -0.8895 H 1 UNL111111111 0.1387 27 H 2.5912 -2.2786 0.2617 H 1 UNL111111111 0.1455 28 H 1.4810 -1.4289 1.3362 H 1 UNL111111111 0.1764 29 H -1.8039 2.7043 -0.1434 H 1 UNL111111111 0.1342 30 H -0.7904 1.6470 0.8668 H 1 UNL111111111 0.1819 31 H 2.0112 2.6233 0.7340 H 1 UNL111111111 0.1318 32 H 3.2142 1.8194 -0.3195 H 1 UNL111111111 0.1109 33 H -2.6278 -2.0187 1.1493 H 1 UNL111111111 0.1691 34 H -3.7327 -0.9944 0.1777 H 1 UNL111111111 0.1310 35 H 4.2944 -0.4306 0.5182 H 1 UNL111111111 0.1296 36 H 3.8252 -1.0629 2.0996 H 1 UNL111111111 0.1384 37 H -3.8776 1.5653 0.7323 H 1 UNL111111111 0.1317 38 H -2.9064 2.2136 2.0575 H 1 UNL111111111 0.1345 39 H 2.1684 0.7899 2.4066 H 1 UNL111111111 0.1545 40 H 3.7783 1.4667 2.0959 H 1 UNL111111111 0.1311 41 H -1.8579 -0.0303 2.4538 H 1 UNL111111111 0.1566 42 H -3.6195 -0.1625 2.5488 H 1 UNL111111111 0.1378 @BOND 1 23 8 1 2 24 8 1 3 19 4 1 4 8 4 1 5 8 5 1 6 25 9 1 7 4 9 1 8 4 7 1 9 20 5 1 10 21 6 1 11 22 7 1 12 9 26 1 13 9 2 1 14 5 6 1 15 5 10 1 16 7 3 1 17 7 12 1 18 6 2 1 19 6 11 1 20 32 13 1 21 3 10 am 22 3 14 1 23 10 1 2 24 2 13 1 25 29 12 1 26 34 14 1 27 27 11 1 28 12 30 1 29 12 16 1 30 13 31 1 31 13 17 1 32 35 15 1 33 11 15 1 34 11 28 1 35 14 33 1 36 14 18 1 37 37 16 1 38 15 17 1 39 15 36 1 40 16 18 1 41 16 38 1 42 17 40 1 43 17 39 1 44 18 41 1 45 18 42 1