@MOLECULE 6-methyl-8,9-didehydroergoline-8-carboxylic acid 36 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.8332 -2.3426 -0.0795 O.co2 1 UNL1 -0.6484 2 O 4.8465 -0.3640 -0.4610 O.co2 1 UNL1 -0.7344 3 N 1.5519 1.8942 0.3069 N.4 1 UNL1 -0.1181 4 N -4.2635 0.5187 -0.4212 N.ar 1 UNL1 -0.3680 5 C 0.2173 1.2143 -0.0043 C.3 1 UNL1 -0.0082 6 C 0.2025 -0.1651 0.7474 C.3 1 UNL1 -0.1410 7 C -0.9804 2.1167 0.3830 C.3 1 UNL1 -0.2865 8 C -1.0463 -0.9025 0.3509 C.ar 1 UNL1 0.0264 9 C 2.6866 1.0829 -0.3343 C.3 1 UNL1 -0.1477 10 C -2.2147 1.3536 0.0957 C.ar 1 UNL1 -0.1403 11 C -2.1461 -0.0761 0.0981 C.ar 1 UNL1 -0.1218 12 C 1.4617 -0.9290 0.4788 C.2 1 UNL1 -0.1845 13 C 2.5611 -0.3464 0.0195 C.2 1 UNL1 -0.1958 14 C 1.6131 3.3037 -0.1981 C.3 1 UNL1 -0.3467 15 C -3.4266 -0.5840 -0.2343 C.ar 1 UNL1 0.1166 16 C -3.5179 1.6915 -0.2219 C.ar 1 UNL1 -0.0253 17 C -1.2446 -2.2634 0.2533 C.ar 1 UNL1 -0.1758 18 C -3.6211 -1.9722 -0.3244 C.ar 1 UNL1 -0.2121 19 C -2.5228 -2.7778 -0.0824 C.ar 1 UNL1 -0.0953 20 C 3.9180 -1.1320 -0.2038 C.2 1 UNL1 0.7360 21 H 0.1847 1.0131 -1.1085 H 1 UNL1 0.1848 22 H 0.1328 0.0209 1.8557 H 1 UNL1 0.1648 23 H 1.6929 1.8887 1.3454 H 1 UNL1 0.2939 24 H -0.9744 3.0668 -0.1870 H 1 UNL1 0.1533 25 H -0.9474 2.3903 1.4588 H 1 UNL1 0.1588 26 H 2.6737 1.2106 -1.4409 H 1 UNL1 0.1802 27 H 3.6746 1.4867 0.0190 H 1 UNL1 0.2108 28 H 1.4488 -2.0003 0.7025 H 1 UNL1 0.1993 29 H 2.6456 3.6974 -0.1218 H 1 UNL1 0.1864 30 H 0.9570 3.9744 0.3802 H 1 UNL1 0.1689 31 H 1.3155 3.3595 -1.2612 H 1 UNL1 0.1844 32 H -3.9757 2.6570 -0.3221 H 1 UNL1 0.1676 33 H -0.4259 -2.9642 0.4250 H 1 UNL1 0.1805 34 H -5.2265 0.4827 -0.6596 H 1 UNL1 0.3166 35 H -4.5895 -2.3887 -0.5763 H 1 UNL1 0.1609 36 H -2.6320 -3.8625 -0.1504 H 1 UNL1 0.1598 @BOND 1 26 9 1 2 31 14 1 3 21 5 1 4 34 4 1 5 35 18 1 6 2 20 ar 7 4 15 ar 8 4 16 ar 9 9 27 1 10 9 13 1 11 9 3 1 12 18 15 ar 13 18 19 ar 14 32 16 1 15 15 11 ar 16 16 10 ar 17 20 1 ar 18 20 13 1 19 14 29 1 20 14 3 1 21 14 30 1 22 24 7 1 23 36 19 1 24 19 17 ar 25 5 3 1 26 5 7 1 27 5 6 1 28 13 12 2 29 10 11 ar 30 10 7 1 31 11 8 ar 32 17 8 ar 33 17 33 1 34 3 23 1 35 8 6 1 36 7 25 1 37 12 28 1 38 12 6 1 39 6 22 1