@MOLECULE Goserelin 91 96 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.8548 -2.6382 0.0000 O.2 4 UNK4 -0.2730 2 O 13.9726 -2.5226 0.0000 O.2 4 UNK4 -0.2699 3 O 10.1766 -3.9327 0.0000 O.2 4 UNK4 -0.2715 4 O 11.2019 -0.7961 0.0000 O.3 4 UNK4 -0.3562 5 O 8.7800 -1.3064 0.0000 O.2 4 UNK4 -0.2714 6 O 16.8589 -3.2421 0.0000 O.2 4 UNK4 -0.2457 7 O 10.3562 1.2163 0.0000 O.2 4 UNK4 -0.2715 8 O 3.2702 4.8341 0.0000 O.2 1 UNK1 -0.2715 9 O 2.3500 8.2734 0.0000 O.2 1 UNK1 -0.2733 10 O 3.8213 4.2201 0.0000 O.2 2 HIS2 -0.2715 11 O 5.2178 1.5938 0.0000 O.2 3 TRP3 -0.2715 12 O 7.8960 2.8883 0.0000 O.2 4 UNK4 -0.2714 13 O 7.1271 0.5358 0.0000 O.3 4 UNK4 -0.2179 14 O 12.4834 3.1249 0.0000 O.3 4 UNK4 -0.2866 15 N 13.1495 -4.0364 0.0000 N.am 4 UNK4 -0.2715 16 N 11.2402 -2.9784 0.0000 N.am 4 UNK4 -0.1964 17 N 15.2089 -3.2393 0.0000 N.am 4 UNK4 -0.0850 18 N 10.1383 -1.7503 0.0000 N.am 4 UNK4 -0.1963 19 N 15.6226 -2.5255 0.0000 N.am 4 UNK4 -0.0678 20 N 12.3806 -6.3890 0.0000 N.pl3 4 UNK4 -0.0865 21 N 9.2926 0.2619 0.0000 N.am 4 UNK4 -0.1937 22 N 3.1485 7.0391 0.0000 N.am 1 UNK1 -0.1978 23 N 4.3338 5.7884 0.0000 N.am 2 HIS2 -0.1959 24 N 16.8613 -1.8132 0.0000 N.am 4 UNK4 -0.0665 25 N 8.1907 1.4900 0.0000 N.am 4 UNK4 -0.1959 26 N 5.1795 3.7761 0.0000 N.am 3 TRP3 -0.1960 27 N 6.2814 2.5480 0.0000 N.am 4 UNK4 -0.1936 28 N 11.3170 -7.3433 0.0000 N.pl3 4 UNK4 0.1354 29 N 12.6753 -7.7873 0.0000 N.pl3 4 UNK4 0.1354 30 NE1 3.8596 0.7098 0.0000 N.ar 3 TRP3 -0.2442 31 ND1 6.7335 6.3823 0.0000 N.ar 2 HIS2 -0.2267 32 NE2 5.9507 7.4636 0.0000 N.ar 2 HIS2 -0.2212 33 C 13.9701 -3.9516 0.0000 C.3 4 UNK4 0.1552 34 C 14.3043 -4.7058 0.0000 C.3 4 UNK4 0.0311 35 C 13.6903 -5.2569 0.0000 C.3 4 UNK4 0.0237 36 C 12.9766 -4.8431 0.0000 C.3 4 UNK4 0.0939 37 C 12.5984 -3.4224 0.0000 C.2 4 UNK4 0.2458 38 C 11.7912 -3.5925 0.0000 C.3 4 UNK4 0.1714 39 C 14.3838 -3.2378 0.0000 C.2 4 UNK4 0.2788 40 C 11.5349 -4.3767 0.0000 C.3 4 UNK4 0.0347 41 C 12.0859 -4.9907 0.0000 C.3 4 UNK4 0.0492 42 C 9.8819 -2.5345 0.0000 C.3 4 UNK4 0.1728 43 C 10.4330 -3.1486 0.0000 C.2 4 UNK4 0.2616 44 C 9.0747 -2.7046 0.0000 C.3 4 UNK4 0.0311 45 C 8.8184 -3.4889 0.0000 C.3 4 UNK4 0.0022 46 C 11.8295 -5.7750 0.0000 C.3 4 UNK4 0.2205 47 C 8.0112 -3.6590 0.0000 C.3 4 UNK4 0.0001 48 C 9.3694 -4.1029 0.0000 C.3 4 UNK4 0.0001 49 C 9.5873 -1.1363 0.0000 C.2 4 UNK4 0.2642 50 C 9.8436 -0.3521 0.0000 C.3 4 UNK4 0.2021 51 C 10.6509 -0.1820 0.0000 C.3 4 UNK4 0.1729 52 C 16.4476 -2.5269 0.0000 C.2 4 UNK4 0.3786 53 C 2.9756 6.2324 0.0000 C.3 1 UNK1 0.1732 54 C 12.0091 -0.6259 0.0000 C.3 4 UNK4 0.0931 55 C 8.9979 1.6602 0.0000 C.3 4 UNK4 0.1771 56 C 9.5489 1.0461 0.0000 C.2 4 UNK4 0.2620 57 C 12.1242 -7.1732 0.0000 C.cat 4 UNK4 0.5346 58 C 2.1549 6.1475 0.0000 C.3 1 UNK1 0.0407 59 CA 4.8848 5.1744 0.0000 C.3 2 HIS2 0.1787 60 CA 4.9232 2.9920 0.0000 C.3 3 TRP3 0.1771 61 C 1.8207 6.9019 0.0000 C.3 1 UNK1 0.0891 62 C 9.2542 2.4444 0.0000 C.3 4 UNK4 0.0574 63 CB 4.1159 2.8219 0.0000 C.3 3 TRP3 0.0590 64 C 3.5266 5.6183 0.0000 C.2 1 UNK1 0.2616 65 C 2.4348 7.4528 0.0000 C.2 1 UNK1 0.2418 66 CB 5.6921 5.3445 0.0000 C.3 2 HIS2 0.0785 67 C 6.8324 1.9340 0.0000 C.3 4 UNK4 0.2055 68 C 4.6285 4.3902 0.0000 C.2 2 HIS2 0.2620 69 C 12.1793 -1.4332 0.0000 C.3 4 UNK4 0.0296 70 C 12.8164 -0.4557 0.0000 C.3 4 UNK4 0.0296 71 C 11.8389 0.1814 0.0000 C.3 4 UNK4 0.0296 72 CG 3.8596 2.0376 0.0000 C.ar 3 TRP3 0.0006 73 C 5.4742 2.3779 0.0000 C.2 3 TRP3 0.2620 74 C 7.6397 2.1041 0.0000 C.2 4 UNK4 0.2643 75 C 10.0615 2.6145 0.0000 C.ar 4 UNK4 -0.0198 76 CD2 3.0790 1.7862 0.0000 C.ar 3 TRP3 0.0152 77 CG 5.9484 6.1287 0.0000 C.ar 2 HIS2 0.0821 78 CD1 4.3411 1.3737 0.0000 C.ar 3 TRP3 0.0946 79 CE2 3.0790 0.9612 0.0000 C.ar 3 TRP3 0.0810 80 C 6.5761 1.1498 0.0000 C.3 4 UNK4 0.2130 81 CE3 2.3645 2.1987 0.0000 C.ar 3 TRP3 0.0012 82 C 10.3178 3.3987 0.0000 C.ar 4 UNK4 -0.0009 83 C 10.6125 2.0005 0.0000 C.ar 4 UNK4 -0.0009 84 CZ2 2.3645 0.5487 0.0000 C.ar 3 TRP3 0.0191 85 CD2 5.4646 6.7970 0.0000 C.ar 2 HIS2 0.1154 86 CZ3 1.6500 1.7862 0.0000 C.ar 3 TRP3 0.0001 87 CH2 1.6500 0.9612 0.0000 C.ar 3 TRP3 0.0015 88 C 11.1251 3.5688 0.0000 C.ar 4 UNK4 0.0417 89 C 11.4198 2.1706 0.0000 C.ar 4 UNK4 0.0417 90 CE1 6.7349 7.2073 0.0000 C.ar 2 HIS2 0.1986 91 C 11.6761 2.9548 0.0000 C.ar 4 UNK4 0.1957 @BOND 1 1 37 2 2 2 39 2 3 3 43 2 4 4 51 1 5 4 54 1 6 5 49 2 7 6 52 2 8 7 56 2 9 8 64 2 10 9 65 2 11 10 68 2 12 11 73 2 13 12 74 2 14 13 80 1 15 14 91 1 16 15 33 1 17 15 36 1 18 15 37 am 19 38 16 1 20 16 43 am 21 17 19 1 22 17 39 am 23 42 18 1 24 18 49 am 25 19 52 am 26 20 46 1 27 20 57 2 28 50 21 1 29 21 56 am 30 22 53 1 31 22 65 am 32 59 23 1 33 23 64 am 34 24 52 am 35 55 25 1 36 25 74 am 37 60 26 1 38 26 68 am 39 67 27 1 40 27 73 am 41 28 57 1 42 29 57 1 43 30 78 ar 44 30 79 ar 45 31 77 ar 46 31 90 ar 47 32 85 ar 48 32 90 ar 49 33 34 1 50 33 39 1 51 34 35 1 52 35 36 1 53 37 38 1 54 38 40 1 55 40 41 1 56 41 46 1 57 42 43 1 58 42 44 1 59 44 45 1 60 45 47 1 61 45 48 1 62 49 50 1 63 50 51 1 64 53 58 1 65 53 64 1 66 54 69 1 67 54 70 1 68 54 71 1 69 55 56 1 70 55 62 1 71 58 61 1 72 59 66 1 73 59 68 1 74 60 63 1 75 60 73 1 76 61 65 1 77 62 75 1 78 63 72 1 79 66 77 1 80 67 74 1 81 67 80 1 82 72 76 ar 83 72 78 ar 84 75 82 ar 85 75 83 ar 86 76 79 ar 87 76 81 ar 88 77 85 ar 89 79 84 ar 90 81 86 ar 91 82 88 ar 92 83 89 ar 93 84 87 ar 94 86 87 ar 95 88 91 ar 96 89 91 ar @MOLECULE Desmopressin 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0000 -7.8646 0.0000 N.am 1 LIG1 -0.0862 2 C 0.6741 -7.4601 0.0000 C.2 1 LIG1 0.2828 3 C 1.3932 -7.8646 0.0000 C.3 1 LIG1 0.2031 4 N 2.1122 -7.4601 0.0000 N.am 1 LIG1 -0.1939 5 C 2.8313 -7.8646 0.0000 C.2 1 LIG1 0.2617 6 C 3.5503 -7.4601 0.0000 C.3 1 LIG1 0.1729 7 N 4.2693 -7.8646 0.0000 N.am 1 LIG1 -0.1964 8 C 4.9435 -7.4601 0.0000 C.2 1 LIG1 0.2598 9 O 5.6625 -7.8646 0.0000 O.2 1 LIG1 -0.2715 10 O 0.6741 -6.6512 0.0000 O.2 1 LIG1 -0.2697 11 O 2.8313 -8.7184 0.0000 O.2 1 LIG1 -0.2715 12 C 3.5503 -6.6512 0.0000 C.3 1 LIG1 0.0348 13 C 2.8313 -6.2467 0.0000 C.3 1 LIG1 0.0492 14 C 2.8313 -5.4378 0.0000 C.3 1 LIG1 0.2205 15 N 2.1122 -5.0333 0.0000 N.pl3 1 LIG1 -0.0865 16 C 4.9435 -6.6512 0.0000 C.3 1 LIG1 0.1536 17 C 4.3143 -6.1568 0.0000 C.3 1 LIG1 0.0310 18 N 5.6176 -6.1568 0.0000 N.am 1 LIG1 -0.2715 19 C 4.5390 -5.3929 0.0000 C.3 1 LIG1 0.0237 20 C 5.3479 -5.3929 0.0000 C.3 1 LIG1 0.0939 21 C 6.3366 -6.5613 0.0000 C.2 1 LIG1 0.2467 22 C 7.0557 -6.1568 0.0000 C.3 1 LIG1 0.1828 23 N 7.7747 -6.5613 0.0000 N.am 1 LIG1 -0.1954 24 C 8.4488 -6.1568 0.0000 C.2 1 LIG1 0.2621 25 C 9.1678 -6.5613 0.0000 C.3 1 LIG1 0.1819 26 N 9.8869 -6.1568 0.0000 N.am 1 LIG1 -0.1958 27 O 6.3366 -7.4152 0.0000 O.2 1 LIG1 -0.2730 28 C 7.0557 -5.3479 0.0000 C.3 1 LIG1 0.0996 29 S 6.3366 -4.9435 0.0000 S.3 1 LIG1 -0.0798 30 S 6.3366 -4.1345 0.0000 S.3 1 LIG1 -0.0816 31 O 8.4488 -5.3479 0.0000 O.2 1 LIG1 -0.2715 32 C 9.1678 -7.4152 0.0000 C.3 1 LIG1 0.1195 33 C 9.8869 -7.8197 0.0000 C.2 1 LIG1 0.2630 34 O 9.8869 -8.6286 0.0000 O.2 1 LIG1 -0.2716 35 N 10.6060 -7.4152 0.0000 N.am 1 LIG1 -0.0877 36 C 9.8869 -5.3479 0.0000 C.2 1 LIG1 0.2616 37 C 10.6060 -4.9435 0.0000 C.3 1 LIG1 0.1733 38 O 9.1678 -4.9435 0.0000 O.2 1 LIG1 -0.2715 39 C 11.3250 -5.3479 0.0000 C.3 1 LIG1 0.0408 40 C 12.0441 -4.9435 0.0000 C.3 1 LIG1 0.0908 41 C 12.7631 -5.3479 0.0000 C.2 1 LIG1 0.2608 42 N 13.4822 -4.9435 0.0000 N.am 1 LIG1 -0.0878 43 O 12.7631 -6.2018 0.0000 O.2 1 LIG1 -0.2717 44 N 10.6060 -4.1345 0.0000 N.am 1 LIG1 -0.1963 45 C 11.3250 -2.8762 0.0000 C.ar 1 LIG1 -0.0200 46 C 11.3250 -3.7300 0.0000 C.ar 1 LIG1 -0.0042 47 C 10.6060 -2.4717 0.0000 C.3 1 LIG1 0.0574 48 C 9.8869 -2.8762 0.0000 C.3 1 LIG1 0.1771 49 C 9.8869 -3.7300 0.0000 C.2 1 LIG1 0.2619 50 C 12.7631 -2.8762 0.0000 C.ar 1 LIG1 -0.0003 51 C 12.7631 -3.7300 0.0000 C.ar 1 LIG1 -0.0000 52 C 12.0441 -2.4717 0.0000 C.ar 1 LIG1 -0.0042 53 C 12.0441 -4.1345 0.0000 C.ar 1 LIG1 -0.0003 54 N 7.0557 -2.8762 0.0000 N.am 1 LIG1 -0.1974 55 C 6.3366 -2.4717 0.0000 C.2 1 LIG1 0.2427 56 C 5.6176 -2.8762 0.0000 C.3 1 LIG1 0.0993 57 C 5.6176 -3.7300 0.0000 C.3 1 LIG1 0.0783 58 C 8.4488 -2.8762 0.0000 C.2 1 LIG1 0.2620 59 O 8.4488 -3.7300 0.0000 O.2 1 LIG1 -0.2715 60 C 7.7747 -2.4717 0.0000 C.3 1 LIG1 0.1770 61 N 9.1678 -2.4717 0.0000 N.am 1 LIG1 -0.1960 62 O 9.1678 -4.1345 0.0000 O.2 1 LIG1 -0.2715 63 C 7.7747 -1.6628 0.0000 C.3 1 LIG1 0.0574 64 C 9.1678 -1.6628 0.0000 C.ar 1 LIG1 -0.0009 65 C 8.4488 -1.2583 0.0000 C.ar 1 LIG1 -0.0198 66 C 9.8869 -1.2583 0.0000 C.ar 1 LIG1 0.0417 67 C 9.8869 -0.4045 0.0000 C.ar 1 LIG1 0.1957 68 C 8.4488 -0.4045 0.0000 C.ar 1 LIG1 -0.0009 69 C 9.1678 0.0000 0.0000 C.ar 1 LIG1 0.0417 70 O 6.3366 -1.6628 0.0000 O.2 1 LIG1 -0.2733 71 O 10.6060 0.0000 0.0000 O.3 1 LIG1 -0.2866 72 C 1.3932 -5.4378 0.0000 C.cat 1 LIG1 0.5346 73 N 1.3932 -6.2467 0.0000 N.pl3 1 LIG1 0.1354 74 N 0.6741 -5.0333 0.0000 N.pl3 1 LIG1 0.1354 @BOND 1 1 2 am 2 2 3 1 3 2 10 2 4 3 4 1 5 4 5 am 6 5 6 1 7 5 11 2 8 6 7 1 9 6 12 1 10 7 8 am 11 8 9 2 12 16 8 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 72 1 17 16 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 18 21 am 22 19 20 1 23 22 21 1 24 21 27 2 25 22 23 1 26 22 28 1 27 23 24 am 28 24 25 1 29 24 31 2 30 25 26 1 31 25 32 1 32 26 36 am 33 28 29 1 34 29 30 1 35 30 57 1 36 32 33 1 37 33 34 2 38 33 35 am 39 36 37 1 40 36 38 2 41 37 39 1 42 37 44 1 43 39 40 1 44 40 41 1 45 41 42 am 46 41 43 2 47 44 49 am 48 45 47 1 49 45 52 ar 50 45 46 ar 51 46 53 ar 52 48 47 1 53 48 61 1 54 48 49 1 55 49 62 2 56 50 51 ar 57 50 52 ar 58 51 53 ar 59 54 55 am 60 54 60 1 61 55 56 1 62 55 70 2 63 56 57 1 64 58 59 2 65 58 60 1 66 58 61 am 67 60 63 1 68 63 65 1 69 64 66 ar 70 64 65 ar 71 65 68 ar 72 66 67 ar 73 67 69 ar 74 67 71 1 75 68 69 ar 76 72 73 2 77 72 74 1