@MOLECULE ergocristine 84 91 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.2011 1.3278 -0.4826 C.3 1 UNL1 0.6022 2 C 4.2761 2.3675 -0.0902 C.3 1 UNL1 0.0508 3 C 4.7582 -0.6102 -0.0142 C.3 1 UNL1 0.0620 4 C 1.3493 0.7194 0.8575 C.3 1 UNL1 0.3715 5 C -1.9196 -1.0893 -0.0095 C.3 1 UNL1 -0.1888 6 C -4.8575 -1.3212 0.3181 C.3 1 UNL1 0.0481 7 C 2.4600 -2.5920 -1.4524 C.ar 1 UNL1 -0.1709 8 C 4.1332 -3.8017 -0.1962 C.ar 1 UNL1 -0.1618 9 C 1.5235 -3.5790 -1.1549 C.ar 1 UNL1 -0.1329 10 C 3.1958 -4.7911 0.0921 C.ar 1 UNL1 -0.1328 11 C 1.8883 -4.6774 -0.3785 C.ar 1 UNL1 -0.1546 12 C -4.7231 2.4869 0.0922 C.ar 1 UNL1 -0.1943 13 C -5.7186 3.4804 -0.0687 C.ar 1 UNL1 -0.1074 14 C -8.2438 -0.2078 -1.0678 C.ar 1 UNL1 -0.0465 15 C -7.0245 3.1942 -0.4307 C.ar 1 UNL1 -0.2123 16 C 4.7493 -1.5928 -1.2109 C.3 1 UNL1 -0.3127 17 C 2.2594 1.8911 2.8957 C.3 1 UNL1 -0.4522 18 C -0.0222 2.4872 2.0246 C.3 1 UNL1 -0.4404 19 C -4.5028 -3.6770 0.9035 C.3 1 UNL1 -0.2796 20 H 2.4055 0.6173 -2.1429 H 1 UNL1 0.3426 21 H -0.0437 0.6925 -0.7353 H 1 UNL1 0.3271 22 H -9.3971 1.5937 -1.1727 H 1 UNL1 0.3115 23 C 3.7633 -2.6919 -0.9599 C.ar 1 UNL1 0.0241 24 O 2.4857 -1.3633 1.6772 O.2 1 UNL1 -0.3850 25 O 7.0083 0.0392 -0.4974 O.2 1 UNL1 -0.5220 26 O -0.3605 -1.1818 1.8065 O.2 1 UNL1 -0.4913 27 C 4.3366 3.6135 -0.9907 C.3 1 UNL1 -0.2841 28 C 6.6006 2.7324 -0.6832 C.3 1 UNL1 -0.0558 29 C 5.8149 4.0368 -0.9297 C.3 1 UNL1 -0.2872 30 C -2.6179 -2.1768 0.8421 C.3 1 UNL1 -0.1031 31 C -6.0313 -1.6030 -0.6804 C.3 1 UNL1 -0.2627 32 O 3.1267 1.2261 -1.8591 O.3 1 UNL1 -0.5447 33 C -0.6440 -0.7133 0.7290 C.2 1 UNL1 0.5756 34 C 2.4431 -0.3876 0.9915 C.2 1 UNL1 0.5210 35 C 5.8785 0.4170 -0.2603 C.2 1 UNL1 0.5400 36 C -5.0282 1.1525 -0.1173 C.ar 1 UNL1 0.0196 37 C -6.9164 -0.4269 -0.7571 C.ar 1 UNL1 -0.0976 38 C 0.9968 1.3645 2.2135 C.3 1 UNL1 -0.1031 39 O 1.9310 1.7270 0.0256 O.3 1 UNL1 -0.4760 40 C -2.8179 0.0911 -0.1589 C.2 1 UNL1 -0.1842 41 N 0.2124 0.1940 0.1064 N.am 1 UNL1 -0.6569 42 N -3.9312 -2.4858 0.2327 N.3 1 UNL1 -0.4197 43 C -4.1444 -0.0103 0.0010 C.2 1 UNL1 -0.0104 44 C -7.3467 1.8447 -0.6444 C.ar 1 UNL1 0.1163 45 N 3.4691 0.0404 0.1437 N.am 1 UNL1 -0.6450 46 N 5.6219 1.7674 -0.1324 N.am 1 UNL1 -0.4918 47 N -8.5161 1.1746 -0.9994 N.ar 1 UNL1 -0.3815 48 C -6.3429 0.8559 -0.4858 C.ar 1 UNL1 -0.1059 49 H 4.0742 2.6733 0.9763 H 1 UNL1 0.1690 50 H -5.2942 -1.2142 1.3488 H 1 UNL1 0.1341 51 H 4.9930 -1.1799 0.9335 H 1 UNL1 0.1913 52 H 4.0345 3.3745 -2.0285 H 1 UNL1 0.1723 53 H 3.6565 4.4050 -0.6422 H 1 UNL1 0.1515 54 H 4.5201 -1.0475 -2.1476 H 1 UNL1 0.1638 55 H 5.7763 -1.9978 -1.3548 H 1 UNL1 0.1815 56 H 7.0521 2.3375 -1.6201 H 1 UNL1 0.1498 57 H 7.4256 2.8634 0.0483 H 1 UNL1 0.1501 58 H 6.1360 4.5342 -1.8574 H 1 UNL1 0.1477 59 H 5.9837 4.7562 -0.1105 H 1 UNL1 0.1454 60 H 0.5494 0.5558 2.8591 H 1 UNL1 0.1904 61 H 2.7095 2.7160 2.3337 H 1 UNL1 0.1459 62 H 2.0291 2.2704 3.8991 H 1 UNL1 0.1532 63 H 3.0171 1.1058 3.0211 H 1 UNL1 0.1564 64 H -0.9665 2.1115 1.6135 H 1 UNL1 0.1476 65 H -0.2569 2.9695 2.9808 H 1 UNL1 0.1460 66 H 0.3554 3.2606 1.3453 H 1 UNL1 0.1532 67 H 2.1713 -1.7374 -2.0575 H 1 UNL1 0.1388 68 H 5.1486 -3.8874 0.1856 H 1 UNL1 0.1537 69 H -1.6819 -1.5120 -1.0200 H 1 UNL1 0.1866 70 H 0.5038 -3.4905 -1.5227 H 1 UNL1 0.1447 71 H 3.4818 -5.6483 0.6982 H 1 UNL1 0.1452 72 H -2.3453 1.0379 -0.4076 H 1 UNL1 0.1520 73 H -1.9955 -3.0989 0.8523 H 1 UNL1 0.1548 74 H -2.6974 -1.8373 1.9006 H 1 UNL1 0.1421 75 H 1.1536 -5.4401 -0.1328 H 1 UNL1 0.1465 76 H -4.6232 -3.5693 1.9922 H 1 UNL1 0.1231 77 H -5.4833 -3.9216 0.4674 H 1 UNL1 0.1434 78 H -3.8398 -4.5408 0.7048 H 1 UNL1 0.1497 79 H -3.7223 2.7883 0.3897 H 1 UNL1 0.1560 80 H -5.5982 -1.8315 -1.6804 H 1 UNL1 0.1755 81 H -6.5798 -2.5127 -0.3707 H 1 UNL1 0.1501 82 H -5.4337 4.5185 0.1060 H 1 UNL1 0.1489 83 H -9.0179 -0.9023 -1.3277 H 1 UNL1 0.1669 84 H -7.7660 3.9749 -0.5475 H 1 UNL1 0.1562 @BOND 1 54 16 1 2 20 32 1 3 67 7 1 4 52 27 1 5 32 1 1 6 58 29 1 7 80 31 1 8 56 28 1 9 70 9 1 10 7 9 ar 11 7 23 ar 12 55 16 1 13 83 14 1 14 16 23 1 15 16 3 1 16 22 47 1 17 9 11 ar 18 14 47 ar 19 14 37 ar 20 69 5 1 21 47 44 ar 22 27 29 1 23 27 53 1 24 27 2 1 25 23 8 ar 26 29 28 1 27 29 59 1 28 37 31 1 29 37 48 ar 30 21 41 1 31 28 46 1 32 28 57 1 33 31 81 1 34 31 6 1 35 44 48 ar 36 44 15 ar 37 84 15 1 38 25 35 2 39 48 36 ar 40 1 2 1 41 1 39 1 42 1 45 1 43 15 13 ar 44 72 40 1 45 11 75 1 46 11 10 ar 47 35 46 am 48 35 3 1 49 8 10 ar 50 8 68 1 51 40 5 1 52 40 43 2 53 46 2 1 54 36 43 1 55 36 12 ar 56 2 49 1 57 13 12 ar 58 13 82 1 59 3 45 1 60 3 51 1 61 5 33 1 62 5 30 1 63 43 6 1 64 39 4 1 65 10 71 1 66 12 79 1 67 41 33 am 68 41 4 1 69 45 34 am 70 42 6 1 71 42 30 1 72 42 19 1 73 6 50 1 74 77 19 1 75 78 19 1 76 33 26 2 77 30 73 1 78 30 74 1 79 4 34 1 80 4 38 1 81 19 76 1 82 34 24 2 83 66 18 1 84 64 18 1 85 18 38 1 86 18 65 1 87 38 60 1 88 38 17 1 89 61 17 1 90 17 63 1 91 17 62 1