@MOLECULE ergocryptine 83 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.0347 -1.3729 -1.0744 O.3 1 UNL1 -0.4498 2 O -0.9056 0.6016 -0.8186 O.3 1 UNL1 -0.5673 3 O -3.2659 -1.2987 2.2363 O.2 1 UNL1 -0.4665 4 O -4.3946 3.2998 0.0711 O.2 1 UNL1 -0.5259 5 O -0.0760 -3.3499 -1.2608 O.2 1 UNL1 -0.4808 6 N -2.8033 0.1130 0.4707 N.am 1 UNL1 -0.5918 7 N -3.8780 1.7450 -1.4700 N.am 1 UNL1 -0.4847 8 N -0.7959 -2.3324 0.6393 N.am 1 UNL1 -0.6739 9 N 3.9829 -2.8342 -0.5355 N.3 1 UNL1 -0.4050 10 N 6.0471 2.8262 -0.4051 N.ar 1 UNL1 -0.3809 11 C -3.0350 0.6378 -1.9570 C.3 1 UNL1 0.0484 12 C -2.1641 0.0177 -0.8454 C.3 1 UNL1 0.5961 13 C -3.2771 1.3922 0.9693 C.3 1 UNL1 0.0456 14 C -2.2227 1.2116 -3.1340 C.3 1 UNL1 -0.2827 15 C -2.1470 -2.1101 0.1549 C.3 1 UNL1 0.3710 16 C -4.1202 2.6900 -2.5840 C.3 1 UNL1 -0.0643 17 C -3.0987 2.3465 -3.6920 C.3 1 UNL1 -0.2942 18 C -3.8696 2.2324 -0.1764 C.2 1 UNL1 0.5385 19 C -2.8289 -1.0957 1.1361 C.2 1 UNL1 0.5180 20 C -2.1402 2.2245 1.5934 C.3 1 UNL1 -0.3159 21 C -2.9666 -3.3652 -0.1758 C.3 1 UNL1 -0.0912 22 C -1.5955 1.6037 2.8917 C.3 1 UNL1 -0.0381 23 C -3.0641 -4.2607 1.0580 C.3 1 UNL1 -0.4555 24 C -4.3568 -2.9585 -0.6655 C.3 1 UNL1 -0.4505 25 C 0.1927 -2.8623 -0.1909 C.2 1 UNL1 0.5899 26 C 1.6152 -2.7023 0.3348 C.3 1 UNL1 -0.2381 27 C 4.0627 -1.3580 -0.6747 C.3 1 UNL1 0.0479 28 C 2.5906 -3.2767 -0.7270 C.3 1 UNL1 -0.1040 29 C -0.3823 2.4170 3.3599 C.3 1 UNL1 -0.4582 30 C -2.6654 1.5691 3.9883 C.3 1 UNL1 -0.4621 31 C 2.9663 -0.6175 0.0891 C.2 1 UNL1 -0.0120 32 C 1.8877 -1.2516 0.5704 C.2 1 UNL1 -0.2196 33 C 5.5132 -0.8736 -0.3632 C.3 1 UNL1 -0.2648 34 C 3.1081 0.8342 0.1820 C.ar 1 UNL1 0.0062 35 C 5.5793 0.5989 -0.3801 C.ar 1 UNL1 -0.1032 36 C 4.3886 1.3295 -0.0734 C.ar 1 UNL1 -0.0974 37 C 4.5325 -3.3525 0.7352 C.3 1 UNL1 -0.2781 38 C 4.6928 2.7157 -0.0913 C.ar 1 UNL1 0.1104 39 C 6.5782 1.5326 -0.5799 C.ar 1 UNL1 -0.0429 40 C 2.1135 1.7661 0.4294 C.ar 1 UNL1 -0.1814 41 C 3.6778 3.6486 0.1721 C.ar 1 UNL1 -0.2061 42 C 2.4108 3.1497 0.4259 C.ar 1 UNL1 -0.1032 43 H -0.2046 -0.0708 -0.6298 H 1 UNL1 0.3571 44 H -0.5860 -2.0558 1.5897 H 1 UNL1 0.3265 45 H 6.5541 3.6722 -0.4984 H 1 UNL1 0.3117 46 H -3.7319 -0.1700 -2.3258 H 1 UNL1 0.1717 47 H -4.0888 1.2066 1.7307 H 1 UNL1 0.1900 48 H -2.0038 0.4390 -3.8875 H 1 UNL1 0.1545 49 H -1.2409 1.5989 -2.7970 H 1 UNL1 0.1770 50 H -4.0263 3.7422 -2.2382 H 1 UNL1 0.1589 51 H -5.1661 2.5543 -2.9318 H 1 UNL1 0.1449 52 H -3.6131 2.0343 -4.6154 H 1 UNL1 0.1433 53 H -2.4893 3.2250 -3.9580 H 1 UNL1 0.1470 54 H -2.5131 3.2508 1.7934 H 1 UNL1 0.1681 55 H -1.3164 2.3355 0.8581 H 1 UNL1 0.1649 56 H -2.4297 -3.9114 -0.9993 H 1 UNL1 0.1817 57 H -1.2682 0.5567 2.6843 H 1 UNL1 0.1273 58 H -3.5090 -3.7300 1.9121 H 1 UNL1 0.1675 59 H -2.0808 -4.6277 1.3719 H 1 UNL1 0.1493 60 H -3.6897 -5.1379 0.8579 H 1 UNL1 0.1490 61 H -4.9302 -2.4360 0.1106 H 1 UNL1 0.1558 62 H -4.9403 -3.8386 -0.9602 H 1 UNL1 0.1504 63 H -4.2976 -2.3018 -1.5427 H 1 UNL1 0.1539 64 H 1.7317 -3.2739 1.2888 H 1 UNL1 0.1713 65 H 3.8795 -1.1503 -1.7724 H 1 UNL1 0.1650 66 H 2.5572 -4.3861 -0.7254 H 1 UNL1 0.1488 67 H 2.2677 -2.9699 -1.7509 H 1 UNL1 0.1695 68 H -0.6600 3.4491 3.5983 H 1 UNL1 0.1453 69 H 0.4012 2.4516 2.5940 H 1 UNL1 0.1471 70 H 0.0624 1.9819 4.2608 H 1 UNL1 0.1422 71 H -3.1567 2.5382 4.1101 H 1 UNL1 0.1453 72 H -2.2337 1.2935 4.9564 H 1 UNL1 0.1420 73 H -3.4400 0.8226 3.7659 H 1 UNL1 0.1561 74 H 1.1459 -0.7163 1.1612 H 1 UNL1 0.1550 75 H 6.2053 -1.3381 -1.0946 H 1 UNL1 0.1637 76 H 5.8375 -1.2333 0.6374 H 1 UNL1 0.1598 77 H 5.6340 -3.3422 0.6692 H 1 UNL1 0.1456 78 H 4.2387 -4.4053 0.8714 H 1 UNL1 0.1412 79 H 4.2235 -2.7860 1.6264 H 1 UNL1 0.1294 80 H 7.6127 1.3952 -0.8269 H 1 UNL1 0.1672 81 H 1.0853 1.4553 0.6094 H 1 UNL1 0.1626 82 H 3.8789 4.7131 0.1705 H 1 UNL1 0.1558 83 H 1.5950 3.8463 0.6244 H 1 UNL1 0.1549 @BOND 1 52 17 1 2 53 17 1 3 48 14 1 4 17 14 1 5 17 16 1 6 14 49 1 7 14 11 1 8 51 16 1 9 16 50 1 10 16 7 1 11 46 11 1 12 11 7 1 13 11 12 1 14 65 27 1 15 67 28 1 16 63 24 1 17 7 18 am 18 5 25 2 19 75 33 1 20 1 12 1 21 1 15 1 22 56 21 1 23 62 24 1 24 12 2 1 25 12 6 1 26 80 39 1 27 2 43 1 28 28 66 1 29 28 9 1 30 28 26 1 31 27 9 1 32 27 33 1 33 27 31 1 34 24 21 1 35 24 61 1 36 39 10 ar 37 39 35 ar 38 9 37 1 39 45 10 1 40 10 38 ar 41 35 33 1 42 35 36 ar 43 33 76 1 44 25 26 1 45 25 8 am 46 18 4 2 47 18 13 1 48 21 15 1 49 21 23 1 50 38 36 ar 51 38 41 ar 52 36 34 ar 53 31 34 1 54 31 32 2 55 15 8 1 56 15 19 1 57 82 41 1 58 41 42 ar 59 34 40 ar 60 26 32 1 61 26 64 1 62 42 40 ar 63 42 83 1 64 40 81 1 65 6 13 1 66 6 19 am 67 32 74 1 68 8 44 1 69 77 37 1 70 37 78 1 71 37 79 1 72 60 23 1 73 55 20 1 74 13 20 1 75 13 47 1 76 23 59 1 77 23 58 1 78 19 3 2 79 20 54 1 80 20 22 1 81 69 29 1 82 57 22 1 83 22 29 1 84 22 30 1 85 29 68 1 86 29 70 1 87 73 30 1 88 30 71 1 89 30 72 1