@MOLECULE allosamidin 85 88 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.1989 0.2585 0.6327 O.3 1 UNL1111111 -0.4805 2 O 5.1016 -0.7698 -0.9571 O.2 1 UNL1111111 -0.3972 3 O 4.5521 0.9936 3.1293 O.3 1 UNL1111111 -0.5588 4 O 0.0967 1.0421 1.0375 O.3 1 UNL1111111 -0.4322 5 O -2.0830 -0.3452 -0.3492 O.3 1 UNL1111111 -0.3929 6 O 3.6211 3.5660 0.0451 O.3 1 UNL1111111 -0.5575 7 O -0.4140 -1.8231 -1.9292 O.3 1 UNL1111111 -0.5239 8 O -4.0317 -1.4257 -0.3766 O.3 1 UNL1111111 -0.4510 9 O -0.3758 -1.9117 2.9863 O.3 1 UNL1111111 -0.5724 10 O -5.5143 0.7079 1.9993 O.3 1 UNL1111111 -0.5495 11 O -7.4460 -0.5067 0.4708 O.3 1 UNL1111111 -0.5317 12 O -5.3658 -3.9690 -0.4900 O.3 1 UNL1111111 -0.5368 13 O 1.4002 1.6096 -3.4387 O.2 1 UNL1111111 -0.5521 14 O -2.4066 2.9314 -0.9294 O.2 1 UNL1111111 -0.5710 15 N 5.0743 -1.8203 1.0758 N.2 1 UNL1111111 -0.5829 16 N -0.2124 1.0154 -1.9665 N.am 1 UNL1111111 -0.6127 17 N 4.8968 -3.0863 -1.0014 N.pl3 1 UNL1111111 -0.3620 18 N -3.2899 1.9582 0.9082 N.am 1 UNL1111111 -0.6087 19 C 4.2182 1.3093 -0.1208 C.3 1 UNL1111111 -0.2103 20 C 3.2813 1.0578 1.0789 C.3 1 UNL1111111 0.0879 21 C 5.3546 0.2932 -0.0194 C.3 1 UNL1111111 0.0604 22 C 5.2782 -0.4024 1.3885 C.3 1 UNL1111111 0.0053 23 C 4.0368 0.1714 2.1008 C.3 1 UNL1111111 0.1021 24 C 1.1201 0.9768 0.0823 C.3 1 UNL1111111 0.2857 25 C 4.7698 2.7371 -0.0770 C.3 1 UNL1111111 -0.0050 26 C 0.7124 0.1988 -1.1986 C.3 1 UNL1111111 -0.0278 27 C 0.0917 -1.1588 -0.8071 C.3 1 UNL1111111 0.1182 28 C -0.9970 -1.0203 0.2798 C.3 1 UNL1111111 -0.0007 29 C -0.4881 -0.1678 1.4536 C.3 1 UNL1111111 0.0699 30 C 4.9720 -1.9427 -0.2226 C.2 1 UNL1111111 0.5236 31 C -3.3023 -0.4337 0.3332 C.3 1 UNL1111111 0.2802 32 C -3.9859 0.9486 0.1284 C.3 1 UNL1111111 -0.0347 33 C 0.4776 -0.9840 2.3316 C.3 1 UNL1111111 -0.0326 34 C -5.4524 0.8597 0.5977 C.3 1 UNL1111111 0.0569 35 C -6.1713 -0.3152 -0.0864 C.3 1 UNL1111111 0.0417 36 C -5.3607 -1.6204 0.0757 C.3 1 UNL1111111 0.0225 37 C 0.2582 1.7463 -3.0481 C.2 1 UNL1111111 0.6228 38 C 4.4850 -4.3037 -0.2801 C.3 1 UNL1111111 -0.2537 39 C 4.2243 -2.9112 -2.3012 C.3 1 UNL1111111 -0.2532 40 C -5.8921 -2.7158 -0.8641 C.3 1 UNL1111111 -0.0113 41 C -0.7463 2.6677 -3.6710 C.3 1 UNL1111111 -0.5253 42 C -2.5107 2.9154 0.2816 C.2 1 UNL1111111 0.6458 43 C -1.8532 3.9009 1.2003 C.3 1 UNL1111111 -0.5271 44 H 3.6503 1.1555 -1.0768 H 1 UNL1111111 0.2012 45 H 2.9096 1.9955 1.5440 H 1 UNL1111111 0.1567 46 H 6.3531 0.6733 -0.2882 H 1 UNL1111111 0.1447 47 H 6.1909 -0.2676 2.0092 H 1 UNL1111111 0.1748 48 H 3.3955 -0.6234 2.5337 H 1 UNL1111111 0.1498 49 H 1.3484 2.0517 -0.1045 H 1 UNL1111111 0.1638 50 H 5.3027 2.9984 -1.0086 H 1 UNL1111111 0.1252 51 H 5.4224 2.9022 0.7986 H 1 UNL1111111 0.1232 52 H 1.6404 0.0007 -1.8147 H 1 UNL1111111 0.2005 53 H 0.8960 -1.8490 -0.4462 H 1 UNL1111111 0.1582 54 H -1.3296 -2.0262 0.6238 H 1 UNL1111111 0.1611 55 H -1.3376 0.2093 2.0736 H 1 UNL1111111 0.1503 56 H 3.8415 1.2861 3.7300 H 1 UNL1111111 0.3174 57 H -3.1944 -0.7394 1.3930 H 1 UNL1111111 0.1137 58 H -3.9408 1.2063 -0.9693 H 1 UNL1111111 0.2049 59 H -1.1167 1.1964 -1.5411 H 1 UNL1111111 0.3420 60 H 1.2493 -1.5155 1.7489 H 1 UNL1111111 0.1402 61 H 0.9590 -0.3465 3.0925 H 1 UNL1111111 0.1309 62 H -5.9947 1.8231 0.4445 H 1 UNL1111111 0.1715 63 H -6.3771 -0.0959 -1.1590 H 1 UNL1111111 0.1644 64 H 3.8876 4.5031 0.0855 H 1 UNL1111111 0.3156 65 H -5.3503 -1.9777 1.1267 H 1 UNL1111111 0.1360 66 H -1.1979 -1.3335 -2.2779 H 1 UNL1111111 0.3377 67 H -3.4410 1.9492 1.9058 H 1 UNL1111111 0.3226 68 H -6.9868 -2.8419 -0.7582 H 1 UNL1111111 0.1612 69 H -5.6293 -2.5130 -1.9193 H 1 UNL1111111 0.1360 70 H 3.4029 -4.3479 -0.0779 H 1 UNL1111111 0.1386 71 H 5.0162 -4.3655 0.6902 H 1 UNL1111111 0.1739 72 H 4.7802 -5.1810 -0.8804 H 1 UNL1111111 0.1507 73 H 4.6754 -2.0592 -2.8455 H 1 UNL1111111 0.1722 74 H 3.1410 -2.7273 -2.2145 H 1 UNL1111111 0.1476 75 H 4.3839 -3.8180 -2.9096 H 1 UNL1111111 0.1525 76 H 0.1423 -2.6564 3.3468 H 1 UNL1111111 0.3249 77 H -5.0908 -0.1288 2.2896 H 1 UNL1111111 0.3168 78 H -7.4602 -0.2189 1.4174 H 1 UNL1111111 0.3336 79 H -1.6920 2.1616 -3.9072 H 1 UNL1111111 0.1749 80 H -0.3513 3.1027 -4.5996 H 1 UNL1111111 0.1794 81 H -0.9945 3.4947 -2.9846 H 1 UNL1111111 0.1900 82 H -4.3825 -3.9261 -0.5061 H 1 UNL1111111 0.3243 83 H -2.5837 4.4813 1.7777 H 1 UNL1111111 0.1724 84 H -1.2447 4.6151 0.6212 H 1 UNL1111111 0.1900 85 H -1.1688 3.3994 1.9033 H 1 UNL1111111 0.1870 @BOND 1 80 41 1 2 79 41 1 3 41 37 1 4 41 81 1 5 13 37 2 6 37 16 am 7 75 39 1 8 73 39 1 9 39 74 1 10 39 17 1 11 66 7 1 12 16 59 1 13 16 26 1 14 7 27 1 15 69 40 1 16 52 26 1 17 26 27 1 18 26 24 1 19 63 35 1 20 44 19 1 21 17 38 1 22 17 30 1 23 50 25 1 24 58 32 1 25 2 30 1 26 2 21 1 27 14 42 2 28 72 38 1 29 40 68 1 30 40 12 1 31 40 36 1 32 27 53 1 33 27 28 1 34 82 12 1 35 8 36 1 36 8 31 1 37 5 28 1 38 5 31 1 39 38 70 1 40 38 71 1 41 46 21 1 42 30 15 2 43 19 25 1 44 19 21 1 45 19 20 1 46 49 24 1 47 35 36 1 48 35 11 1 49 35 34 1 50 25 6 1 51 25 51 1 52 21 22 1 53 6 64 1 54 36 65 1 55 24 1 1 56 24 4 1 57 32 31 1 58 32 34 1 59 32 18 1 60 42 18 am 61 42 43 1 62 28 54 1 63 28 29 1 64 31 57 1 65 62 34 1 66 11 78 1 67 34 10 1 68 84 43 1 69 1 20 1 70 18 67 1 71 4 29 1 72 15 22 1 73 20 45 1 74 20 23 1 75 43 83 1 76 43 85 1 77 22 47 1 78 22 23 1 79 29 55 1 80 29 33 1 81 60 33 1 82 10 77 1 83 23 48 1 84 23 3 1 85 33 9 1 86 33 61 1 87 9 76 1 88 3 56 1