@MOLECULE (1r,2r,3s,4r,6s)-4,6-diamino-2-{[2-o-{2-[(3-aminopropyl)amino]ethyl}-3-o-(2,6-diamino-2,6-dideoxy-beta-l-idopyranosyl)-beta-d-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-d-glucopyranoside 106 109 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1583 1.1746 0.8108 C.3 1 UNL1111111111 0.2768 2 O 3.6178 0.5686 -0.3758 O.3 1 UNL1111111111 -0.4030 3 C 2.8039 2.6378 0.4583 C.3 1 UNL1111111111 -0.0244 4 N 1.9266 2.6816 -0.7224 N.3 1 UNL1111111111 -0.6531 5 C 4.0768 3.4554 0.1379 C.3 1 UNL1111111111 0.1342 6 O 3.6802 4.8013 0.3249 O.3 1 UNL1111111111 -0.5591 7 C 5.2217 3.1849 1.1451 C.3 1 UNL1111111111 0.0309 8 O 6.3605 3.7032 0.4817 O.3 1 UNL1111111111 -0.5558 9 C 5.4021 1.6757 1.3761 C.3 1 UNL1111111111 0.0391 10 O 4.1627 1.1274 1.7908 O.3 1 UNL1111111111 -0.4490 11 C 6.3632 1.3182 2.5148 C.3 1 UNL1111111111 -0.0242 12 O 7.0112 0.1374 2.0625 O.3 1 UNL1111111111 -0.5610 13 C 3.3137 -3.4361 -1.7081 C.3 1 UNL1111111111 -0.0080 14 N 3.1877 -4.9054 -1.6420 N.3 1 UNL1111111111 -0.6557 15 C 4.6706 -2.9015 -1.2208 C.3 1 UNL1111111111 -0.3589 16 C 4.6944 -1.3579 -1.2731 C.3 1 UNL1111111111 0.0443 17 N 6.0399 -0.8985 -0.9066 N.3 1 UNL1111111111 -0.6421 18 C 3.5624 -0.8453 -0.3374 C.3 1 UNL1111111111 0.0122 19 C 2.2122 -1.3025 -0.9338 C.3 1 UNL1111111111 0.0544 20 O 1.2221 -0.7383 -0.0920 O.3 1 UNL1111111111 -0.4502 21 C 2.1561 -2.8432 -0.8577 C.3 1 UNL1111111111 0.0936 22 O 0.9113 -3.2295 -1.3936 O.3 1 UNL1111111111 -0.5724 23 C -0.0421 -0.6281 -0.6904 C.3 1 UNL1111111111 0.2889 24 C -0.9370 0.1146 0.3322 C.3 1 UNL1111111111 -0.0235 25 O -1.8388 -0.7683 0.9484 O.3 1 UNL1111111111 -0.3577 26 C -1.7782 1.0713 -0.5605 C.3 1 UNL1111111111 0.0469 27 C -1.1712 0.9239 -1.9779 C.3 1 UNL1111111111 0.0386 28 O 0.0727 0.2484 -1.8142 O.3 1 UNL1111111111 -0.4744 29 C -0.8769 2.2400 -2.6966 C.3 1 UNL1111111111 -0.0333 30 O -3.0940 0.5808 -0.7111 O.3 1 UNL1111111111 -0.3899 31 O -1.1876 2.1035 -4.0668 O.3 1 UNL1111111111 -0.5365 32 C -1.2205 -1.6662 1.8679 C.3 1 UNL1111111111 -0.0849 33 C -2.3095 -2.7246 2.1009 C.3 1 UNL1111111111 -0.1263 34 N -2.2923 -3.8018 1.0855 N.3 1 UNL1111111111 -0.5414 35 C -2.3285 -5.1474 1.7006 C.3 1 UNL1111111111 -0.1142 36 C -2.3367 -6.2032 0.5836 C.3 1 UNL1111111111 -0.2932 37 C -2.9199 -7.5286 1.1041 C.3 1 UNL1111111111 -0.1016 38 N -2.7211 -8.5664 0.0671 N.3 1 UNL1111111111 -0.6473 39 C -4.0019 1.0902 0.2370 C.3 1 UNL1111111111 0.2834 40 C -5.3364 0.3772 -0.0738 C.3 1 UNL1111111111 -0.0361 41 N -5.7110 0.5265 -1.4978 N.3 1 UNL1111111111 -0.6464 42 C -6.4342 1.0584 0.7820 C.3 1 UNL1111111111 0.0868 43 O -6.1136 0.6840 2.1105 O.3 1 UNL1111111111 -0.5713 44 C -6.4205 2.6020 0.6966 C.3 1 UNL1111111111 0.0450 45 O -7.0845 3.0069 -0.4742 O.3 1 UNL1111111111 -0.5572 46 C -4.9909 3.1869 0.7429 C.3 1 UNL1111111111 0.0871 47 O -4.1158 2.4637 -0.1021 O.3 1 UNL1111111111 -0.4556 48 C -4.9593 4.6097 0.1441 C.3 1 UNL1111111111 -0.1200 49 N -3.8512 5.3610 0.7681 N.3 1 UNL1111111111 -0.6458 50 H 2.3223 0.6182 1.2904 H 1 UNL1111111111 0.1562 51 H 2.3195 3.1052 1.3589 H 1 UNL1111111111 0.1516 52 H 1.5406 1.7758 -0.9592 H 1 UNL1111111111 0.2859 53 H 1.1898 3.3581 -0.6153 H 1 UNL1111111111 0.2583 54 H 4.4104 3.2965 -0.9119 H 1 UNL1111111111 0.1621 55 H 4.3372 5.4016 -0.0833 H 1 UNL1111111111 0.3267 56 H 5.0637 3.7492 2.0876 H 1 UNL1111111111 0.1443 57 H 7.1769 3.5271 0.9862 H 1 UNL1111111111 0.3151 58 H 5.7328 1.1882 0.4276 H 1 UNL1111111111 0.1663 59 H 7.1083 2.1060 2.7080 H 1 UNL1111111111 0.1135 60 H 5.8135 1.0753 3.4461 H 1 UNL1111111111 0.1471 61 H 7.7934 -0.0596 2.6075 H 1 UNL1111111111 0.3184 62 H 3.1551 -3.1371 -2.7797 H 1 UNL1111111111 0.1578 63 H 3.7875 -5.3682 -2.3044 H 1 UNL1111111111 0.2554 64 H 3.3811 -5.2665 -0.7216 H 1 UNL1111111111 0.2513 65 H 4.8986 -3.2527 -0.1993 H 1 UNL1111111111 0.1507 66 H 5.4952 -3.2904 -1.8507 H 1 UNL1111111111 0.1691 67 H 4.4904 -1.0080 -2.3204 H 1 UNL1111111111 0.1551 68 H 6.1996 0.0496 -1.2208 H 1 UNL1111111111 0.2591 69 H 6.2129 -0.9227 0.0897 H 1 UNL1111111111 0.2685 70 H 3.7021 -1.2099 0.7021 H 1 UNL1111111111 0.1463 71 H 2.0744 -0.9302 -1.9733 H 1 UNL1111111111 0.1678 72 H 2.1767 -3.2004 0.1937 H 1 UNL1111111111 0.1303 73 H 0.9804 -4.1276 -1.7968 H 1 UNL1111111111 0.3492 74 H -0.4268 -1.6073 -1.0384 H 1 UNL1111111111 0.1671 75 H -0.3432 0.6588 1.0920 H 1 UNL1111111111 0.1413 76 H -1.7770 2.1107 -0.1773 H 1 UNL1111111111 0.1607 77 H -1.8235 0.2705 -2.6101 H 1 UNL1111111111 0.1670 78 H -1.5526 3.0553 -2.3699 H 1 UNL1111111111 0.1591 79 H 0.1787 2.5533 -2.5891 H 1 UNL1111111111 0.1479 80 H -0.5659 1.4793 -4.4950 H 1 UNL1111111111 0.3166 81 H -0.9793 -1.1071 2.7887 H 1 UNL1111111111 0.1217 82 H -0.2927 -2.0922 1.4465 H 1 UNL1111111111 0.1406 83 H -3.3142 -2.2353 2.0078 H 1 UNL1111111111 0.1697 84 H -2.2400 -3.1105 3.1372 H 1 UNL1111111111 0.1241 85 H -1.5072 -3.6996 0.4448 H 1 UNL1111111111 0.2693 86 H -3.2676 -5.2157 2.2937 H 1 UNL1111111111 0.1361 87 H -1.4865 -5.3335 2.3993 H 1 UNL1111111111 0.1029 88 H -1.3212 -6.3542 0.1783 H 1 UNL1111111111 0.1426 89 H -2.9437 -5.8470 -0.2767 H 1 UNL1111111111 0.1774 90 H -4.0127 -7.4122 1.2789 H 1 UNL1111111111 0.1391 91 H -2.4615 -7.8009 2.0773 H 1 UNL1111111111 0.1025 92 H -1.7589 -8.8481 -0.0037 H 1 UNL1111111111 0.2459 93 H -3.2932 -9.3764 0.2307 H 1 UNL1111111111 0.2463 94 H -3.6447 0.9608 1.2767 H 1 UNL1111111111 0.1417 95 H -5.2579 -0.7000 0.2230 H 1 UNL1111111111 0.1671 96 H -5.0229 1.0934 -1.9849 H 1 UNL1111111111 0.2756 97 H -5.7616 -0.3686 -1.9607 H 1 UNL1111111111 0.2584 98 H -7.4382 0.6676 0.5034 H 1 UNL1111111111 0.1439 99 H -6.8827 0.7932 2.6999 H 1 UNL1111111111 0.3212 100 H -7.0411 3.0468 1.5075 H 1 UNL1111111111 0.1383 101 H -6.7665 2.4612 -1.2381 H 1 UNL1111111111 0.3530 102 H -4.5868 3.1580 1.7790 H 1 UNL1111111111 0.1382 103 H -4.7809 4.5236 -0.9543 H 1 UNL1111111111 0.1670 104 H -5.9483 5.0992 0.2662 H 1 UNL1111111111 0.1310 105 H -3.4897 6.0755 0.1603 H 1 UNL1111111111 0.2512 106 H -4.1165 5.7760 1.6433 H 1 UNL1111111111 0.2406 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 1 50 1 5 2 18 1 6 3 4 1 7 3 5 1 8 3 51 1 9 4 52 1 10 4 53 1 11 5 6 1 12 5 7 1 13 5 54 1 14 6 55 1 15 7 8 1 16 7 9 1 17 7 56 1 18 8 57 1 19 9 10 1 20 9 11 1 21 9 58 1 22 11 12 1 23 11 59 1 24 11 60 1 25 12 61 1 26 13 14 1 27 13 15 1 28 13 21 1 29 13 62 1 30 14 63 1 31 14 64 1 32 15 16 1 33 15 65 1 34 15 66 1 35 16 17 1 36 16 18 1 37 16 67 1 38 17 68 1 39 17 69 1 40 18 19 1 41 18 70 1 42 19 20 1 43 19 21 1 44 19 71 1 45 20 23 1 46 21 22 1 47 21 72 1 48 22 73 1 49 23 24 1 50 23 28 1 51 23 74 1 52 24 25 1 53 24 26 1 54 24 75 1 55 25 32 1 56 26 27 1 57 26 30 1 58 26 76 1 59 27 28 1 60 27 29 1 61 27 77 1 62 29 31 1 63 29 78 1 64 29 79 1 65 30 39 1 66 31 80 1 67 32 33 1 68 32 81 1 69 32 82 1 70 33 34 1 71 33 83 1 72 33 84 1 73 34 35 1 74 34 85 1 75 35 36 1 76 35 86 1 77 35 87 1 78 36 37 1 79 36 88 1 80 36 89 1 81 37 38 1 82 37 90 1 83 37 91 1 84 38 92 1 85 38 93 1 86 39 40 1 87 39 47 1 88 39 94 1 89 40 41 1 90 40 42 1 91 40 95 1 92 41 96 1 93 41 97 1 94 42 43 1 95 42 44 1 96 42 98 1 97 43 99 1 98 44 45 1 99 44 46 1 100 44 100 1 101 45 101 1 102 46 47 1 103 46 48 1 104 46 102 1 105 48 49 1 106 48 103 1 107 48 104 1 108 49 105 1 109 49 106 1