@MOLECULE monocrotaline 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6972 0.6874 -0.0872 O.3 1 UNL1111111111 -0.4469 2 O 0.2257 -2.2821 -0.1965 O.3 1 UNL1111111111 -0.4336 3 O 3.6671 0.6140 1.0615 O.3 1 UNL1111111111 -0.5451 4 O 1.9311 -1.3464 1.4738 O.3 1 UNL1111111111 -0.5647 5 O 0.3106 2.4480 -1.0583 O.2 1 UNL1111111111 -0.4968 6 O 0.7360 -0.8141 -1.8219 O.2 1 UNL1111111111 -0.4977 7 N -3.7307 0.0699 0.3153 N.3 1 UNL1111111111 -0.4264 8 C -2.7126 -0.4171 -0.6786 C.3 1 UNL1111111111 0.0078 9 C -1.7840 0.7795 -1.0114 C.3 1 UNL1111111111 0.1169 10 C -2.6356 2.0157 -0.6964 C.3 1 UNL1111111111 -0.3432 11 C -3.6594 1.5518 0.3612 C.3 1 UNL1111111111 -0.1068 12 C -2.0266 -1.5822 -0.0071 C.2 1 UNL1111111111 -0.0926 13 C -3.4215 -0.6112 1.6122 C.3 1 UNL1111111111 -0.1231 14 C -2.4095 -1.6776 1.2748 C.2 1 UNL1111111111 -0.1379 15 C 2.5566 0.5025 0.2013 C.3 1 UNL1111111111 0.3332 16 C 1.3677 1.2944 0.8174 C.3 1 UNL1111111111 -0.2429 17 C 2.2026 -1.0318 0.1267 C.3 1 UNL1111111111 0.1813 18 C -1.0883 -2.4699 -0.7330 C.3 1 UNL1111111111 -0.0071 19 C 0.3195 1.5762 -0.2304 C.2 1 UNL1111111111 0.6002 20 C 3.0333 1.0584 -1.1302 C.3 1 UNL1111111111 -0.4851 21 C 0.9825 -1.3059 -0.7531 C.2 1 UNL1111111111 0.5600 22 C 1.8285 2.6344 1.3878 C.3 1 UNL1111111111 -0.4172 23 C 3.3580 -1.8802 -0.3837 C.3 1 UNL1111111111 -0.4862 24 H -3.2686 -0.7303 -1.5949 H 1 UNL1111111111 0.1590 25 H -1.3692 0.7551 -2.0375 H 1 UNL1111111111 0.1557 26 H -3.1390 2.3819 -1.6075 H 1 UNL1111111111 0.1571 27 H -2.0171 2.8545 -0.3350 H 1 UNL1111111111 0.1697 28 H -3.3957 1.9374 1.3641 H 1 UNL1111111111 0.1265 29 H -4.6793 1.9250 0.1257 H 1 UNL1111111111 0.1461 30 H -4.3749 -1.0504 1.9800 H 1 UNL1111111111 0.1548 31 H -3.0433 0.0728 2.3972 H 1 UNL1111111111 0.1390 32 H -2.0918 -2.3882 2.0136 H 1 UNL1111111111 0.1556 33 H 0.9205 0.6788 1.6453 H 1 UNL1111111111 0.1924 34 H -1.2683 -3.5452 -0.5261 H 1 UNL1111111111 0.1505 35 H -1.0846 -2.3031 -1.8285 H 1 UNL1111111111 0.1561 36 H 3.1249 2.1539 -1.0894 H 1 UNL1111111111 0.1756 37 H 4.0245 0.6673 -1.3927 H 1 UNL1111111111 0.1649 38 H 2.3402 0.8282 -1.9529 H 1 UNL1111111111 0.1853 39 H 2.1451 3.3249 0.5922 H 1 UNL1111111111 0.1652 40 H 1.0290 3.1265 1.9532 H 1 UNL1111111111 0.1452 41 H 2.6877 2.5078 2.0607 H 1 UNL1111111111 0.1644 42 H 4.2888 -1.6191 0.1456 H 1 UNL1111111111 0.1828 43 H 3.1794 -2.9500 -0.2244 H 1 UNL1111111111 0.1573 44 H 3.5406 -1.7241 -1.4554 H 1 UNL1111111111 0.1707 45 H 3.4864 0.1645 1.9185 H 1 UNL1111111111 0.3332 46 H 1.5418 -2.2428 1.5665 H 1 UNL1111111111 0.3463 @BOND 1 1 9 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 15 1 6 3 45 1 7 4 17 1 8 4 46 1 9 5 19 2 10 6 21 2 11 7 8 1 12 7 11 1 13 7 13 1 14 8 9 1 15 8 12 1 16 8 24 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 10 27 1 22 11 28 1 23 11 29 1 24 12 14 2 25 12 18 1 26 13 14 1 27 13 30 1 28 13 31 1 29 14 32 1 30 15 16 1 31 15 17 1 32 15 20 1 33 16 19 1 34 16 22 1 35 16 33 1 36 17 21 1 37 17 23 1 38 18 34 1 39 18 35 1 40 20 36 1 41 20 37 1 42 20 38 1 43 22 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 23 44 1