@MOLECULE dihydroergotamine 80 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.5478 -0.8818 0.6788 C.3 1 UNL1 0.6004 2 C 4.9795 -0.9695 1.2418 C.3 1 UNL1 0.0464 3 C 1.8211 -2.3467 0.1159 C.3 1 UNL1 0.4220 4 C 4.4655 -0.3012 -1.6396 C.3 1 UNL1 0.0522 5 C -4.1815 -0.5209 0.7206 C.3 1 UNL1 -0.1383 6 C -3.8310 0.9954 0.4988 C.3 1 UNL1 0.0575 7 C -1.7339 -1.0371 0.7534 C.3 1 UNL1 -0.1970 8 C -5.9740 -2.0401 -0.3788 C.ar 1 UNL1 -0.2245 9 C -7.4229 2.2401 0.3775 C.ar 1 UNL1 -0.0562 10 C -8.2068 -1.1212 -0.8640 C.ar 1 UNL1 -0.2341 11 C -7.2980 -2.1651 -0.8666 C.ar 1 UNL1 -0.0914 12 C 3.6018 2.7692 -1.0145 C.ar 1 UNL1 -0.1805 13 C 1.5977 1.6482 -1.7664 C.ar 1 UNL1 -0.1746 14 C 2.8270 3.6543 -0.2705 C.ar 1 UNL1 -0.1389 15 C 0.8248 2.5495 -1.0386 C.ar 1 UNL1 -0.1585 16 C 1.4371 3.5453 -0.2805 C.ar 1 UNL1 -0.1596 17 C 3.8189 0.7819 -2.5334 C.3 1 UNL1 -0.3105 18 C 1.6856 -3.8476 0.0786 C.3 1 UNL1 -0.4758 19 C -2.1409 2.6813 1.1278 C.3 1 UNL1 -0.2795 20 H 2.5701 0.8595 0.4614 H 1 UNL1 0.3678 21 H 0.8544 -0.8293 1.1688 H 1 UNL1 0.3405 22 H -9.2920 1.5885 -0.4396 H 1 UNL1 0.3109 23 C 2.9909 1.7538 -1.7547 C.ar 1 UNL1 0.0090 24 O 2.1393 -1.9527 -2.3500 O.2 1 UNL1 -0.4263 25 O 6.3371 1.1594 -1.3343 O.2 1 UNL1 -0.5214 26 O -0.8794 -2.8900 -0.5292 O.2 1 UNL1 -0.5101 27 C 5.0935 -0.4374 2.6823 C.3 1 UNL1 -0.2790 28 C 6.8306 0.6068 1.2907 C.3 1 UNL1 -0.0528 29 C 6.4713 0.2433 2.7447 C.3 1 UNL1 -0.2859 30 C -3.0831 -1.4128 0.1320 C.3 1 UNL1 -0.2641 31 C -4.9103 1.9339 1.1218 C.3 1 UNL1 -0.2826 32 C -1.4539 0.4528 0.4774 C.3 1 UNL1 -0.1127 33 O 2.8804 0.2393 1.1669 O.3 1 UNL1 -0.6063 34 C -0.6518 -1.9329 0.1745 C.2 1 UNL1 0.5877 35 C 2.4338 -1.7608 -1.2073 C.2 1 UNL1 0.5230 36 C 5.6155 0.3209 -0.8303 C.2 1 UNL1 0.5326 37 C -5.5248 -0.8362 0.1298 C.ar 1 UNL1 0.0457 38 C -6.2343 1.5684 0.5853 C.ar 1 UNL1 -0.0938 39 O 2.8238 -2.0268 1.1001 O.3 1 UNL1 -0.4411 40 N 0.6510 -1.5854 0.5136 N.am 1 UNL1 -0.6685 41 N -2.5140 1.2497 1.1469 N.3 1 UNL1 -0.4172 42 C -7.7622 0.1068 -0.3484 C.ar 1 UNL1 0.1276 43 N 3.4794 -0.9363 -0.7781 N.am 1 UNL1 -0.6448 44 N 5.9011 -0.1585 0.4294 N.am 1 UNL1 -0.4894 45 N -8.3628 1.3545 -0.1892 N.ar 1 UNL1 -0.3833 46 C -6.4338 0.2237 0.1362 C.ar 1 UNL1 -0.1288 47 H 5.3174 -2.0418 1.1861 H 1 UNL1 0.1732 48 H -4.2408 -0.6918 1.8281 H 1 UNL1 0.1697 49 H -3.7972 1.1877 -0.6035 H 1 UNL1 0.1254 50 H 4.9183 -1.0926 -2.3099 H 1 UNL1 0.1800 51 H 4.2851 0.2861 2.9097 H 1 UNL1 0.1774 52 H 4.9928 -1.2475 3.4214 H 1 UNL1 0.1543 53 H 6.7358 1.6975 1.0975 H 1 UNL1 0.1508 54 H 7.8708 0.3187 1.0284 H 1 UNL1 0.1494 55 H -1.7786 -1.1978 1.8620 H 1 UNL1 0.1778 56 H 6.4495 1.1369 3.3889 H 1 UNL1 0.1489 57 H 7.2256 -0.4356 3.1776 H 1 UNL1 0.1449 58 H -3.3055 -2.4822 0.3209 H 1 UNL1 0.1589 59 H -3.0464 -1.3157 -0.9713 H 1 UNL1 0.1618 60 H 4.6241 1.3164 -3.0905 H 1 UNL1 0.1868 61 H 3.2048 0.2755 -3.3133 H 1 UNL1 0.1813 62 H -4.8936 1.8296 2.2285 H 1 UNL1 0.1679 63 H -4.6730 2.9928 0.9063 H 1 UNL1 0.1485 64 H 1.2197 -4.2364 0.9951 H 1 UNL1 0.1766 65 H 1.0404 -4.1619 -0.7647 H 1 UNL1 0.2049 66 H 2.6597 -4.3401 -0.0346 H 1 UNL1 0.1671 67 H -0.4749 0.7529 0.9102 H 1 UNL1 0.1349 68 H -1.3985 0.6315 -0.6188 H 1 UNL1 0.1284 69 H -5.3227 -2.9093 -0.4160 H 1 UNL1 0.1609 70 H -7.6860 3.2588 0.5793 H 1 UNL1 0.1649 71 H -9.2136 -1.2413 -1.2427 H 1 UNL1 0.1551 72 H -7.6049 -3.1346 -1.2612 H 1 UNL1 0.1473 73 H -2.7444 3.2103 1.8854 H 1 UNL1 0.1481 74 H -1.0891 2.8009 1.4370 H 1 UNL1 0.1437 75 H -2.2789 3.1766 0.1555 H 1 UNL1 0.1219 76 H 4.6890 2.8733 -1.0275 H 1 UNL1 0.1742 77 H 1.1169 0.8651 -2.3542 H 1 UNL1 0.1682 78 H 3.3084 4.4379 0.3119 H 1 UNL1 0.1514 79 H -0.2613 2.4848 -1.0744 H 1 UNL1 0.1510 80 H 0.8340 4.2454 0.2931 H 1 UNL1 0.1482 @BOND 1 61 17 1 2 60 17 1 3 17 23 1 4 17 4 1 5 77 13 1 6 24 35 2 7 50 4 1 8 13 23 ar 9 13 15 ar 10 23 12 ar 11 4 36 1 12 4 43 1 13 25 36 2 14 72 11 1 15 71 10 1 16 35 43 am 17 35 3 1 18 79 15 1 19 15 16 ar 20 76 12 1 21 12 14 ar 22 59 30 1 23 11 10 ar 24 11 8 ar 25 10 42 ar 26 36 44 am 27 43 1 1 28 65 18 1 29 68 32 1 30 49 6 1 31 26 34 2 32 22 45 1 33 69 8 1 34 8 37 ar 35 42 45 ar 36 42 46 ar 37 16 14 ar 38 16 80 1 39 14 78 1 40 45 9 ar 41 66 18 1 42 18 3 1 43 18 64 1 44 3 40 1 45 3 39 1 46 37 46 ar 47 37 5 1 48 30 58 1 49 30 5 1 50 30 7 1 51 46 38 ar 52 75 19 1 53 34 40 am 54 34 7 1 55 9 70 1 56 9 38 ar 57 44 2 1 58 44 28 1 59 20 33 1 60 32 7 1 61 32 67 1 62 32 41 1 63 6 5 1 64 6 31 1 65 6 41 1 66 40 21 1 67 38 31 1 68 1 39 1 69 1 33 1 70 1 2 1 71 5 48 1 72 7 55 1 73 63 31 1 74 54 28 1 75 53 28 1 76 31 62 1 77 19 41 1 78 19 74 1 79 19 73 1 80 47 2 1 81 2 27 1 82 28 29 1 83 27 29 1 84 27 51 1 85 27 52 1 86 29 57 1 87 29 56 1