@MOLECULE (5xi,10xi)-8-(iodomethyl)-6-propylergoline 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.7787 0.7885 0.3108 I 1 UNL111111 -0.1118 2 N -0.0825 -1.3495 -0.4912 N.3 1 UNL111111 -0.4595 3 N 5.7828 -0.6939 0.6280 N.ar 1 UNL111111 -0.3840 4 C 1.3344 -0.8975 -0.5431 C.3 1 UNL111111 0.0633 5 C 1.3595 0.6132 -0.1022 C.3 1 UNL111111 -0.1325 6 C 0.4515 1.4600 -1.0010 C.3 1 UNL111111 -0.2861 7 C -0.9803 0.8977 -1.0335 C.3 1 UNL111111 -0.1103 8 C 2.2075 -1.7695 0.4147 C.3 1 UNL111111 -0.2775 9 C -0.9034 -0.5817 -1.4632 C.3 1 UNL111111 -0.1259 10 C 2.7684 1.1328 -0.0975 C.ar 1 UNL111111 0.0499 11 C 3.5721 -1.2152 0.4737 C.ar 1 UNL111111 -0.0857 12 C 3.7425 0.1820 0.2115 C.ar 1 UNL111111 -0.1288 13 C -0.2797 -2.8012 -0.7337 C.3 1 UNL111111 -0.1111 14 C -1.6288 1.0541 0.3421 C.3 1 UNL111111 -0.2713 15 C 5.1240 0.4912 0.3060 C.ar 1 UNL111111 0.1284 16 C 3.2059 2.4260 -0.3143 C.ar 1 UNL111111 -0.2323 17 C 4.8291 -1.7291 0.7251 C.ar 1 UNL111111 -0.0559 18 C -1.4983 -3.2551 0.0970 C.3 1 UNL111111 -0.2568 19 C 5.5567 1.8080 0.0816 C.ar 1 UNL111111 -0.2346 20 C 4.5836 2.7430 -0.2246 C.ar 1 UNL111111 -0.0908 21 C -1.7072 -4.7602 -0.0443 C.3 1 UNL111111 -0.4432 22 H 1.7594 -0.9713 -1.5745 H 1 UNL111111 0.1229 23 H 0.9778 0.6552 0.9523 H 1 UNL111111 0.1677 24 H 0.4413 2.5097 -0.6516 H 1 UNL111111 0.1450 25 H 0.8633 1.4895 -2.0289 H 1 UNL111111 0.1504 26 H -1.5595 1.4618 -1.8045 H 1 UNL111111 0.1421 27 H 2.2213 -2.8238 0.0732 H 1 UNL111111 0.1497 28 H 1.7414 -1.7800 1.4242 H 1 UNL111111 0.1710 29 H -1.9216 -1.0252 -1.4957 H 1 UNL111111 0.1448 30 H -0.5026 -0.6451 -2.4990 H 1 UNL111111 0.1192 31 H -0.4306 -3.0411 -1.8067 H 1 UNL111111 0.1156 32 H 0.6087 -3.3852 -0.4159 H 1 UNL111111 0.1383 33 H -1.4519 2.0550 0.7650 H 1 UNL111111 0.1535 34 H -1.2377 0.2918 1.0444 H 1 UNL111111 0.1864 35 H 2.5062 3.2205 -0.5539 H 1 UNL111111 0.1549 36 H 5.1321 -2.7287 0.9641 H 1 UNL111111 0.1653 37 H -1.3433 -2.9777 1.1579 H 1 UNL111111 0.1509 38 H -2.4056 -2.7072 -0.2171 H 1 UNL111111 0.1410 39 H 6.7590 -0.7991 0.7577 H 1 UNL111111 0.3108 40 H 6.6036 2.0758 0.1462 H 1 UNL111111 0.1556 41 H 4.8798 3.7768 -0.4061 H 1 UNL111111 0.1459 42 H -1.8808 -5.0479 -1.0869 H 1 UNL111111 0.1405 43 H -0.8406 -5.3244 0.3173 H 1 UNL111111 0.1408 44 H -2.5770 -5.0923 0.5347 H 1 UNL111111 0.1440 @BOND 1 30 9 1 2 25 6 1 3 31 13 1 4 26 7 1 5 22 4 1 6 29 9 1 7 9 7 1 8 9 2 1 9 42 21 1 10 7 6 1 11 7 14 1 12 6 24 1 13 6 5 1 14 13 2 1 15 13 32 1 16 13 18 1 17 35 16 1 18 4 2 1 19 4 5 1 20 4 8 1 21 41 20 1 22 16 20 ar 23 16 10 ar 24 20 19 ar 25 38 18 1 26 5 10 1 27 5 23 1 28 10 12 ar 29 21 18 1 30 21 43 1 31 21 44 1 32 27 8 1 33 19 40 1 34 19 15 ar 35 18 37 1 36 12 15 ar 37 12 11 ar 38 15 3 ar 39 1 14 1 40 14 33 1 41 14 34 1 42 8 11 1 43 8 28 1 44 11 17 ar 45 3 17 ar 46 3 39 1 47 17 36 1