@MOLECULE {(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0974 0.8486 -2.8784 N.2 1 UNL1111111111 -0.5444 2 O -1.0226 -0.0983 2.6942 O.3 1 UNL1111111111 -0.5594 3 O -3.3442 -0.8260 1.0716 O.3 1 UNL1111111111 -0.5601 4 N -1.7791 -0.2026 -1.5618 N.pl3 1 UNL1111111111 -0.5233 5 N 0.1753 0.9516 -0.5855 N.pl3 1 UNL1111111111 -0.4659 6 C -0.5478 0.5107 -1.6808 C.cat 1 UNL1111111111 0.6059 7 C 1.2131 1.9875 -0.7887 C.3 1 UNL1111111111 -0.0710 8 C 0.2733 0.2196 0.6903 C.3 1 UNL1111111111 0.0585 9 C -1.1489 0.1065 1.2991 C.3 1 UNL1111111111 0.0500 10 C -1.9778 -1.0993 0.8300 C.3 1 UNL1111111111 0.0806 11 C -1.8320 -1.3758 -0.6839 C.3 1 UNL1111111111 0.0700 12 C -2.9858 0.6455 -1.6958 C.3 1 UNL1111111111 -0.0767 13 C 2.6226 1.4691 -0.8500 C.ar 1 UNL1111111111 -0.0420 14 C 3.0477 0.7131 -1.9433 C.ar 1 UNL1111111111 -0.1301 15 C 4.3726 0.2969 -2.0287 C.ar 1 UNL1111111111 -0.1727 16 C 5.2765 0.6396 -1.0217 C.ar 1 UNL1111111111 -0.0590 17 C 4.8494 1.3830 0.0779 C.ar 1 UNL1111111111 -0.1520 18 C 3.5232 1.7992 0.1635 C.ar 1 UNL1111111111 -0.1518 19 C 1.0338 -1.1231 0.5706 C.3 1 UNL1111111111 -0.3222 20 C 2.2273 -1.1742 1.4780 C.ar 1 UNL1111111111 0.0125 21 C 2.0714 -0.9919 2.8540 C.ar 1 UNL1111111111 -0.1782 22 C 3.1813 -1.0312 3.6926 C.ar 1 UNL1111111111 -0.1457 23 C 4.4494 -1.2708 3.1649 C.ar 1 UNL1111111111 -0.1559 24 C 4.6019 -1.4814 1.7965 C.ar 1 UNL1111111111 -0.1422 25 C 3.4935 -1.4338 0.9533 C.ar 1 UNL1111111111 -0.1671 26 C -2.9644 -2.3182 -1.1621 C.3 1 UNL1111111111 -0.2993 27 C -2.7449 -3.6817 -0.5847 C.ar 1 UNL1111111111 0.0081 28 C -3.3926 -4.0498 0.5965 C.ar 1 UNL1111111111 -0.1687 29 C -3.1710 -5.3083 1.1494 C.ar 1 UNL1111111111 -0.1425 30 C -2.3039 -6.2028 0.5236 C.ar 1 UNL1111111111 -0.1599 31 C -1.6603 -5.8371 -0.6575 C.ar 1 UNL1111111111 -0.1385 32 C -1.8787 -4.5784 -1.2127 C.ar 1 UNL1111111111 -0.1716 33 C -3.0272 1.8565 -0.8021 C.ar 1 UNL1111111111 -0.0680 34 C -2.2175 2.9614 -1.0719 C.ar 1 UNL1111111111 -0.1410 35 C -2.2034 4.0480 -0.2030 C.ar 1 UNL1111111111 -0.1739 36 C -3.0144 4.0399 0.9325 C.ar 1 UNL1111111111 -0.0506 37 C -3.8616 2.9604 1.1777 C.ar 1 UNL1111111111 -0.1719 38 C -3.8782 1.8764 0.3039 C.ar 1 UNL1111111111 -0.1300 39 C -0.7784 0.6385 -4.0176 C.1 1 UNL1111111111 0.2951 40 N -1.2534 0.5206 -5.0739 N.1 1 UNL1111111111 -0.3347 41 C -2.9650 5.1905 1.8932 C.3 1 UNL1111111111 -0.0142 42 C 6.7048 0.1928 -1.1153 C.3 1 UNL1111111111 -0.0122 43 O -4.1435 5.2843 2.6659 O.3 1 UNL1111111111 -0.5355 44 O 7.5679 1.0149 -0.3566 O.3 1 UNL1111111111 -0.5365 45 H -0.8535 0.7455 3.1585 H 1 UNL1111111111 0.3230 46 H -3.4748 -0.6477 2.0290 H 1 UNL1111111111 0.3296 47 H 0.9942 2.5581 -1.7306 H 1 UNL1111111111 0.1858 48 H 1.0897 2.7253 0.0426 H 1 UNL1111111111 0.1484 49 H 0.8668 0.8817 1.3910 H 1 UNL1111111111 0.1687 50 H -1.7106 1.0564 1.1227 H 1 UNL1111111111 0.1605 51 H -1.7123 -2.0150 1.4165 H 1 UNL1111111111 0.1556 52 H -0.8569 -1.9250 -0.8463 H 1 UNL1111111111 0.1587 53 H -3.8826 0.0026 -1.5187 H 1 UNL1111111111 0.1734 54 H -3.0463 0.9581 -2.7704 H 1 UNL1111111111 0.1648 55 H 2.3394 0.4636 -2.7391 H 1 UNL1111111111 0.1832 56 H 4.7009 -0.2868 -2.8867 H 1 UNL1111111111 0.1557 57 H 5.5513 1.6241 0.8776 H 1 UNL1111111111 0.1664 58 H 3.1971 2.3763 1.0261 H 1 UNL1111111111 0.1484 59 H 0.3782 -1.9822 0.8293 H 1 UNL1111111111 0.1695 60 H 1.3427 -1.2861 -0.4844 H 1 UNL1111111111 0.1688 61 H 1.0768 -0.8329 3.2719 H 1 UNL1111111111 0.1689 62 H 3.0580 -0.8812 4.7631 H 1 UNL1111111111 0.1467 63 H 5.3173 -1.2971 3.8198 H 1 UNL1111111111 0.1501 64 H 5.5901 -1.6747 1.3829 H 1 UNL1111111111 0.1504 65 H 3.6222 -1.5830 -0.1179 H 1 UNL1111111111 0.1574 66 H -3.9579 -1.9186 -0.8668 H 1 UNL1111111111 0.1739 67 H -2.9748 -2.3513 -2.2730 H 1 UNL1111111111 0.1720 68 H -4.0659 -3.3457 1.0855 H 1 UNL1111111111 0.1620 69 H -3.6745 -5.5936 2.0706 H 1 UNL1111111111 0.1467 70 H -2.1310 -7.1852 0.9562 H 1 UNL1111111111 0.1462 71 H -0.9857 -6.5366 -1.1468 H 1 UNL1111111111 0.1463 72 H -1.3765 -4.2963 -2.1364 H 1 UNL1111111111 0.1564 73 H -1.5885 2.9753 -1.9634 H 1 UNL1111111111 0.1643 74 H -1.5616 4.9009 -0.4146 H 1 UNL1111111111 0.1557 75 H -4.5040 2.9630 2.0593 H 1 UNL1111111111 0.1678 76 H -4.5457 1.0333 0.4938 H 1 UNL1111111111 0.1718 77 H -2.7930 6.1603 1.3882 H 1 UNL1111111111 0.1266 78 H -2.1794 5.0407 2.6644 H 1 UNL1111111111 0.1538 79 H 6.8498 -0.8064 -0.6516 H 1 UNL1111111111 0.1543 80 H 7.0740 0.1634 -2.1585 H 1 UNL1111111111 0.1274 81 H -4.9252 5.3989 2.0866 H 1 UNL1111111111 0.3153 82 H 7.4778 1.9506 -0.6294 H 1 UNL1111111111 0.3137 @BOND 1 1 6 2 2 1 39 1 3 2 9 1 4 2 45 1 5 3 10 1 6 3 46 1 7 4 6 1 8 4 11 1 9 4 12 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 13 1 14 7 47 1 15 7 48 1 16 8 9 1 17 8 19 1 18 8 49 1 19 9 10 1 20 9 50 1 21 10 11 1 22 10 51 1 23 11 26 1 24 11 52 1 25 12 33 1 26 12 53 1 27 12 54 1 28 13 14 ar 29 13 18 ar 30 14 15 ar 31 14 55 1 32 15 16 ar 33 15 56 1 34 16 17 ar 35 16 42 1 36 17 18 ar 37 17 57 1 38 18 58 1 39 19 20 1 40 19 59 1 41 19 60 1 42 20 21 ar 43 20 25 ar 44 21 22 ar 45 21 61 1 46 22 23 ar 47 22 62 1 48 23 24 ar 49 23 63 1 50 24 25 ar 51 24 64 1 52 25 65 1 53 26 27 1 54 26 66 1 55 26 67 1 56 27 28 ar 57 27 32 ar 58 28 29 ar 59 28 68 1 60 29 30 ar 61 29 69 1 62 30 31 ar 63 30 70 1 64 31 32 ar 65 31 71 1 66 32 72 1 67 33 34 ar 68 33 38 ar 69 34 35 ar 70 34 73 1 71 35 36 ar 72 35 74 1 73 36 37 ar 74 36 41 1 75 37 38 ar 76 37 75 1 77 38 76 1 78 39 40 3 79 41 43 1 80 41 77 1 81 41 78 1 82 42 44 1 83 42 79 1 84 42 80 1 85 43 81 1 86 44 82 1