@MOLECULE (5'alpha,10alpha)-2'-ethyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman 79 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.0826 -0.3371 1.1184 C.3 1 UNL1 0.0442 2 C 4.1473 0.4898 -1.6520 C.3 1 UNL1 0.0196 3 C 1.9524 -1.8874 0.2662 C.3 1 UNL1 0.3856 4 C 3.5979 -0.2729 0.7195 C.3 1 UNL1 0.6030 5 C -1.6751 -0.7375 0.7295 C.3 1 UNL1 -0.2022 6 C -4.1429 -0.3800 0.5759 C.3 1 UNL1 -0.1368 7 C -3.8989 1.1701 0.6717 C.3 1 UNL1 0.0551 8 C -5.7181 -1.7717 -0.9464 C.ar 1 UNL1 -0.2238 9 C -6.9898 -1.8879 -1.5593 C.ar 1 UNL1 -0.0915 10 C -7.9813 -0.9305 -1.4328 C.ar 1 UNL1 -0.2329 11 C -7.5680 2.1664 0.4893 C.ar 1 UNL1 -0.0553 12 C 1.9589 -3.4097 0.1985 C.3 1 UNL1 -0.2930 13 C -2.3906 2.8221 1.7120 C.3 1 UNL1 -0.2803 14 C 3.8972 2.9222 -0.8755 C.3 1 UNL1 -0.4746 15 C 3.9448 2.3603 -3.3213 C.3 1 UNL1 -0.4627 16 C 1.7495 -4.0382 1.5708 C.3 1 UNL1 -0.4263 17 H 0.7358 -1.0347 1.7525 H 1 UNL1 0.3257 18 H 2.0300 0.8622 1.1083 H 1 UNL1 0.3460 19 H -9.3167 1.5616 -0.5888 H 1 UNL1 0.3110 20 O 2.0882 -1.4894 -2.2100 O.2 1 UNL1 -0.3976 21 O -0.4989 -1.9108 -1.0242 O.2 1 UNL1 -0.4696 22 O 6.4166 1.2031 -1.8612 O.2 1 UNL1 -0.5220 23 C 7.2526 0.5584 0.6492 C.3 1 UNL1 -0.0668 24 C 6.9341 0.8907 2.1252 C.3 1 UNL1 -0.2945 25 C 5.4496 0.5415 2.3331 C.3 1 UNL1 -0.2844 26 C -5.0943 1.8946 1.3656 C.3 1 UNL1 -0.2801 27 C -1.4872 0.7927 0.7678 C.3 1 UNL1 -0.1099 28 C -2.9379 -1.0706 -0.0698 C.3 1 UNL1 -0.2633 29 O 2.9856 0.8041 1.3418 O.3 1 UNL1 -0.5594 30 C -0.4772 -1.3815 0.0601 C.2 1 UNL1 0.5628 31 C 5.5878 0.6559 -1.1612 C.2 1 UNL1 0.5498 32 C 2.3961 -1.2344 -1.0843 C.2 1 UNL1 0.5186 33 C -5.4083 -0.6639 -0.1805 C.ar 1 UNL1 0.0457 34 C -6.3437 1.5510 0.6615 C.ar 1 UNL1 -0.0928 35 C 3.5137 1.8865 -1.9321 C.3 1 UNL1 -0.0619 36 O 2.9705 -1.4755 1.1808 O.3 1 UNL1 -0.4729 37 N 0.7252 -1.2720 0.7659 N.am 1 UNL1 -0.6835 38 N -2.6562 1.3860 1.4679 N.3 1 UNL1 -0.4188 39 C -7.6778 0.2001 -0.6574 C.ar 1 UNL1 0.1276 40 N 5.9917 0.0798 0.0351 N.am 1 UNL1 -0.4909 41 N 3.3324 -0.2646 -0.7120 N.am 1 UNL1 -0.6259 42 N -8.3903 1.3471 -0.3118 N.ar 1 UNL1 -0.3830 43 C -6.3999 0.3104 -0.0506 C.ar 1 UNL1 -0.1282 44 H 5.3219 -1.4190 1.3443 H 1 UNL1 0.1794 45 H -4.2715 -0.7625 1.6230 H 1 UNL1 0.1688 46 H -3.8013 1.5727 -0.3680 H 1 UNL1 0.1267 47 H 7.6561 1.4358 0.0988 H 1 UNL1 0.1626 48 H 8.0059 -0.2534 0.5634 H 1 UNL1 0.1473 49 H 7.5796 0.3132 2.8065 H 1 UNL1 0.1447 50 H 7.1245 1.9539 2.3440 H 1 UNL1 0.1474 51 H 4.8329 1.4593 2.3723 H 1 UNL1 0.1704 52 H 5.2689 0.0134 3.2814 H 1 UNL1 0.1529 53 H 4.1840 -0.0913 -2.6246 H 1 UNL1 0.1943 54 H -1.7884 -1.1181 1.7750 H 1 UNL1 0.1714 55 H 1.1641 -3.7357 -0.5130 H 1 UNL1 0.1857 56 H 2.9170 -3.7580 -0.2400 H 1 UNL1 0.1636 57 H 2.4019 1.7542 -1.9226 H 1 UNL1 0.1512 58 H -4.9959 -2.5700 -1.0944 H 1 UNL1 0.1600 59 H -7.1863 -2.7789 -2.1572 H 1 UNL1 0.1476 60 H -8.9464 -1.0435 -1.9095 H 1 UNL1 0.1553 61 H -5.1458 1.5786 2.4302 H 1 UNL1 0.1680 62 H -4.9315 2.9889 1.3734 H 1 UNL1 0.1489 63 H -0.5715 1.0512 1.3407 H 1 UNL1 0.1304 64 H -1.3516 1.1871 -0.2634 H 1 UNL1 0.1325 65 H -2.8247 -0.7562 -1.1281 H 1 UNL1 0.1681 66 H -3.0892 -2.1672 -0.1063 H 1 UNL1 0.1548 67 H -7.9289 3.1046 0.8602 H 1 UNL1 0.1651 68 H -3.1144 3.1953 2.4559 H 1 UNL1 0.1481 69 H -1.3943 2.9471 2.1665 H 1 UNL1 0.1420 70 H -2.4459 3.4539 0.8133 H 1 UNL1 0.1242 71 H 4.9622 3.1818 -0.9295 H 1 UNL1 0.1566 72 H 3.3346 3.8520 -1.0130 H 1 UNL1 0.1487 73 H 3.6953 2.5645 0.1411 H 1 UNL1 0.1586 74 H 3.5830 1.6928 -4.1113 H 1 UNL1 0.1492 75 H 3.5595 3.3628 -3.5351 H 1 UNL1 0.1477 76 H 5.0414 2.4090 -3.4045 H 1 UNL1 0.1725 77 H 2.5060 -3.6929 2.2884 H 1 UNL1 0.1562 78 H 0.7644 -3.7958 1.9849 H 1 UNL1 0.1434 79 H 1.8210 -5.1311 1.5188 H 1 UNL1 0.1460 @BOND 1 74 15 1 2 75 15 1 3 76 15 1 4 15 35 1 5 53 2 1 6 20 32 2 7 59 9 1 8 35 57 1 9 35 2 1 10 35 14 1 11 60 10 1 12 22 31 2 13 2 31 1 14 2 41 1 15 9 10 ar 16 9 8 ar 17 10 39 ar 18 31 40 am 19 65 28 1 20 58 8 1 21 32 41 am 22 32 3 1 23 21 30 2 24 72 14 1 25 8 33 ar 26 71 14 1 27 14 73 1 28 41 4 1 29 39 42 ar 30 39 43 ar 31 19 42 1 32 55 12 1 33 46 7 1 34 42 11 ar 35 64 27 1 36 56 12 1 37 33 43 ar 38 33 6 1 39 66 28 1 40 28 6 1 41 28 5 1 42 43 34 ar 43 40 23 1 44 40 1 1 45 30 5 1 46 30 37 am 47 47 23 1 48 12 3 1 49 12 16 1 50 3 37 1 51 3 36 1 52 11 34 ar 53 11 67 1 54 48 23 1 55 6 7 1 56 6 45 1 57 23 24 1 58 34 26 1 59 7 26 1 60 7 38 1 61 4 1 1 62 4 36 1 63 4 29 1 64 5 27 1 65 5 54 1 66 37 17 1 67 27 63 1 68 27 38 1 69 70 13 1 70 18 29 1 71 1 44 1 72 1 25 1 73 26 62 1 74 26 61 1 75 38 13 1 76 79 16 1 77 16 78 1 78 16 77 1 79 13 69 1 80 13 68 1 81 24 25 1 82 24 50 1 83 24 49 1 84 25 51 1 85 25 52 1