@MOLECULE dihydroergocristine 87 94 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.4691 2.2113 -0.1331 O.3 1 UNL1 -0.4262 2 O -0.3563 0.4410 1.3062 O.3 1 UNL1 -0.5610 3 O -1.7568 0.2945 -2.7919 O.2 1 UNL1 -0.4959 4 O 2.2124 2.4225 -0.2985 O.2 1 UNL1 -0.5037 5 O -5.1302 0.0199 0.6144 O.2 1 UNL1 -0.5228 6 N 5.3822 0.3190 -0.0311 N.4 1 UNL1 -0.1811 7 N -1.8705 0.4307 -0.4743 N.am 1 UNL1 -0.5886 8 N -3.5316 1.2777 1.5840 N.am 1 UNL1 -0.4860 9 N 0.9550 1.1544 -1.7007 N.am 1 UNL1 -0.6724 10 N 0.8092 -0.6801 3.8098 N.ar 1 UNL1 -0.3743 11 C 4.3974 -0.4473 0.8777 C.3 1 UNL1 -0.0455 12 C 3.4852 -1.3357 -0.0131 C.3 1 UNL1 -0.1181 13 C -1.2091 1.2325 0.5732 C.3 1 UNL1 0.5819 14 C -2.1866 1.8864 1.5785 C.3 1 UNL1 0.0493 15 C 3.3678 0.7373 -1.6163 C.3 1 UNL1 -0.1789 16 C 3.2092 -0.7758 -1.4241 C.3 1 UNL1 -0.2538 17 C 4.6677 1.2964 -1.0388 C.3 1 UNL1 -0.2643 18 C -0.3078 1.8428 -1.4999 C.3 1 UNL1 0.3612 19 C 3.7340 0.5650 1.8473 C.3 1 UNL1 -0.3008 20 C -2.8580 -0.5365 -0.0093 C.3 1 UNL1 0.0637 21 C -2.4064 3.3876 1.3026 C.3 1 UNL1 -0.2821 22 C 2.2124 -1.7437 0.6724 C.ar 1 UNL1 0.0353 23 C -1.4218 0.7508 -1.7303 C.2 1 UNL1 0.5290 24 C -4.5112 2.3058 2.0011 C.3 1 UNL1 -0.0702 25 C -3.8251 3.6795 1.8198 C.3 1 UNL1 -0.2926 26 C 2.1597 1.5212 -1.1005 C.2 1 UNL1 0.5896 27 C 2.5889 -0.0486 2.5377 C.ar 1 UNL1 -0.0756 28 C 1.9090 -1.1248 1.8819 C.ar 1 UNL1 -0.1510 29 C -3.9512 0.2852 0.7115 C.2 1 UNL1 0.5370 30 C -0.5330 3.1372 -2.3085 C.3 1 UNL1 -0.0868 31 C 6.4363 -0.6305 -0.6932 C.3 1 UNL1 -0.4361 32 C -3.4733 -1.4015 -1.1151 C.3 1 UNL1 -0.3192 33 C 0.7793 -1.4807 2.6706 C.ar 1 UNL1 0.1593 34 C 1.3349 -2.7185 0.2303 C.ar 1 UNL1 -0.2439 35 C 1.8969 0.2149 3.7020 C.ar 1 UNL1 -0.0599 36 C -0.3671 2.8714 -3.8039 C.3 1 UNL1 -0.4564 37 C 0.4226 4.2320 -1.8375 C.3 1 UNL1 -0.4425 38 C -0.1002 -2.4758 2.2152 C.ar 1 UNL1 -0.2294 39 C 0.1980 -3.0629 0.9983 C.ar 1 UNL1 -0.0901 40 C -2.7212 -2.6879 -1.2652 C.ar 1 UNL1 0.0215 41 C -1.6598 -2.7921 -2.1658 C.ar 1 UNL1 -0.1535 42 C -3.0920 -3.7969 -0.5006 C.ar 1 UNL1 -0.1713 43 C -0.9721 -3.9962 -2.2986 C.ar 1 UNL1 -0.1499 44 C -2.4073 -5.0016 -0.6398 C.ar 1 UNL1 -0.1494 45 C -1.3461 -5.1029 -1.5383 C.ar 1 UNL1 -0.1657 46 H 0.5285 0.3318 0.8559 H 1 UNL1 0.3776 47 H 5.9392 0.9434 0.6039 H 1 UNL1 0.2267 48 H 0.9417 0.4215 -2.4047 H 1 UNL1 0.3256 49 H 0.0752 -0.6001 4.4715 H 1 UNL1 0.3102 50 H 5.0009 -1.1460 1.5093 H 1 UNL1 0.1275 51 H 4.0717 -2.2887 -0.1679 H 1 UNL1 0.1492 52 H -1.7552 1.7387 2.6110 H 1 UNL1 0.1799 53 H 3.3982 0.9253 -2.7274 H 1 UNL1 0.1474 54 H 2.2027 -1.1049 -1.7498 H 1 UNL1 0.1403 55 H 3.9153 -1.2693 -2.1277 H 1 UNL1 0.1441 56 H 5.3948 1.4918 -1.8413 H 1 UNL1 0.1257 57 H 4.4914 2.2494 -0.5116 H 1 UNL1 0.1458 58 H 3.3756 1.4631 1.2872 H 1 UNL1 0.1918 59 H 4.4893 0.9444 2.5619 H 1 UNL1 0.1423 60 H -2.3558 -1.2050 0.7580 H 1 UNL1 0.1901 61 H -2.3224 3.6176 0.2247 H 1 UNL1 0.1608 62 H -1.6393 4.0025 1.8001 H 1 UNL1 0.1587 63 H -4.7793 2.1188 3.0622 H 1 UNL1 0.1418 64 H -5.4495 2.2238 1.4113 H 1 UNL1 0.1593 65 H -4.3835 4.3139 1.1130 H 1 UNL1 0.1458 66 H -3.7960 4.2308 2.7732 H 1 UNL1 0.1410 67 H -1.5853 3.4680 -2.1110 H 1 UNL1 0.1457 68 H 5.9251 -1.2599 -1.4200 H 1 UNL1 0.1377 69 H 6.9077 -1.2544 0.0627 H 1 UNL1 0.1256 70 H 7.1896 -0.0339 -1.2036 H 1 UNL1 0.1244 71 H -3.5226 -0.8495 -2.0802 H 1 UNL1 0.1937 72 H -4.5454 -1.6045 -0.8767 H 1 UNL1 0.1890 73 H 1.5038 -3.2372 -0.7081 H 1 UNL1 0.1533 74 H 2.0777 0.9462 4.4630 H 1 UNL1 0.1636 75 H 0.6589 2.5853 -4.0574 H 1 UNL1 0.1465 76 H -0.6072 3.7676 -4.3875 H 1 UNL1 0.1480 77 H -1.0334 2.0687 -4.1527 H 1 UNL1 0.1701 78 H 1.4593 4.0228 -2.1276 H 1 UNL1 0.1551 79 H 0.4297 4.3168 -0.7395 H 1 UNL1 0.1735 80 H 0.1487 5.2065 -2.2507 H 1 UNL1 0.1378 81 H -0.9736 -2.7615 2.7872 H 1 UNL1 0.1582 82 H -0.4712 -3.8298 0.5993 H 1 UNL1 0.1589 83 H -1.3738 -1.9319 -2.7716 H 1 UNL1 0.1713 84 H -3.9209 -3.7210 0.2007 H 1 UNL1 0.1557 85 H -0.1453 -4.0733 -3.0005 H 1 UNL1 0.1430 86 H -2.7019 -5.8651 -0.0484 H 1 UNL1 0.1445 87 H -0.8122 -6.0432 -1.6460 H 1 UNL1 0.1439 @BOND 1 76 36 1 2 77 36 1 3 75 36 1 4 36 30 1 5 85 43 1 6 3 23 2 7 83 41 1 8 53 15 1 9 48 9 1 10 30 67 1 11 30 37 1 12 30 18 1 13 43 41 ar 14 43 45 ar 15 80 37 1 16 41 40 ar 17 55 16 1 18 78 37 1 19 71 32 1 20 56 17 1 21 37 79 1 22 54 16 1 23 23 18 1 24 23 7 am 25 9 18 1 26 9 26 am 27 87 45 1 28 15 16 1 29 15 26 1 30 15 17 1 31 45 44 ar 32 18 1 1 33 16 12 1 34 68 31 1 35 40 32 1 36 40 42 ar 37 70 31 1 38 32 72 1 39 32 20 1 40 26 4 2 41 17 57 1 42 17 6 1 43 73 34 1 44 31 6 1 45 31 69 1 46 44 42 ar 47 44 86 1 48 42 84 1 49 7 20 1 50 7 13 1 51 51 12 1 52 1 13 1 53 6 47 1 54 6 11 1 55 12 22 1 56 12 11 1 57 20 29 1 58 20 60 1 59 61 21 1 60 34 22 ar 61 34 39 ar 62 13 2 1 63 13 14 1 64 82 39 1 65 5 29 2 66 22 28 ar 67 29 8 am 68 46 2 1 69 11 50 1 70 11 19 1 71 39 38 ar 72 65 25 1 73 58 19 1 74 21 14 1 75 21 62 1 76 21 25 1 77 64 24 1 78 14 8 1 79 14 52 1 80 8 24 1 81 25 24 1 82 25 66 1 83 19 27 1 84 19 59 1 85 28 27 ar 86 28 33 ar 87 24 63 1 88 38 33 ar 89 38 81 1 90 27 35 ar 91 33 10 ar 92 35 10 ar 93 35 74 1 94 10 49 1