@MOLECULE (2r,3r,4r,5r)-2,5-bis(benzyloxy)-3,4-dihydroxy-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-n'-[(2s)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]hexanediamide 89 92 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0256 1.6579 -2.3301 C.ar 1 UNL1111111111 -0.0133 2 C -1.6836 2.0766 -3.4893 C.ar 1 UNL1111111111 -0.1888 3 C -2.7814 2.9281 -3.3944 C.ar 1 UNL1111111111 -0.1484 4 C -3.2273 3.3620 -2.1463 C.ar 1 UNL1111111111 -0.1651 5 C -2.5736 2.9389 -0.9913 C.ar 1 UNL1111111111 -0.1293 6 C -1.4734 2.0880 -1.0826 C.ar 1 UNL1111111111 -0.1537 7 C 1.2776 2.4511 2.2293 C.ar 1 UNL1111111111 -0.0168 8 C 1.5821 2.6893 0.8888 C.ar 1 UNL1111111111 -0.1364 9 C 2.6820 3.4761 0.5565 C.ar 1 UNL1111111111 -0.1442 10 C 3.4857 4.0137 1.5605 C.ar 1 UNL1111111111 -0.1589 11 C 3.1875 3.7640 2.8990 C.ar 1 UNL1111111111 -0.1497 12 C 2.0847 2.9822 3.2362 C.ar 1 UNL1111111111 -0.1755 13 C 0.0692 1.6409 2.5913 C.3 1 UNL1111111111 -0.0602 14 O -0.0126 0.6586 1.5573 O.3 1 UNL1111111111 -0.3579 15 C -0.8587 -0.4284 1.8325 C.3 1 UNL1111111111 -0.0315 16 C -0.5421 -1.4331 0.6909 C.3 1 UNL1111111111 0.1005 17 C 0.9659 -1.4296 0.3416 C.3 1 UNL1111111111 0.0881 18 C 1.1888 -0.9285 -1.1087 C.3 1 UNL1111111111 -0.0274 19 C 2.6509 -0.5728 -1.4177 C.2 1 UNL1111111111 0.5495 20 O 2.9405 0.2496 -2.2657 O.2 1 UNL1111111111 -0.5566 21 N 3.6155 -1.2709 -0.7378 N.am 1 UNL1111111111 -0.5789 22 O 0.4000 0.2369 -1.1545 O.3 1 UNL1111111111 -0.3598 23 C 0.1707 0.7638 -2.4624 C.3 1 UNL1111111111 -0.0595 24 O 1.4994 -2.7211 0.4832 O.3 1 UNL1111111111 -0.5532 25 O -0.9565 -2.7132 1.0993 O.3 1 UNL1111111111 -0.5682 26 C -2.3302 0.0014 1.7718 C.2 1 UNL1111111111 0.5402 27 O -2.6917 1.1594 1.7892 O.2 1 UNL1111111111 -0.5345 28 N -3.2289 -1.0402 1.7274 N.am 1 UNL1111111111 -0.5887 29 C -4.6424 -0.7802 1.5081 C.3 1 UNL1111111111 0.0264 30 C -5.0255 -0.6710 0.0501 C.ar 1 UNL1111111111 -0.0822 31 C -6.2147 -1.3753 -0.2069 C.ar 1 UNL1111111111 -0.0094 32 C -4.3745 0.0166 -0.9544 C.ar 1 UNL1111111111 -0.1304 33 C -4.9244 0.0008 -2.2413 C.ar 1 UNL1111111111 -0.1563 34 C -6.1044 -0.6908 -2.4972 C.ar 1 UNL1111111111 -0.1370 35 C -5.5294 -1.9792 2.0196 C.3 1 UNL1111111111 0.1434 36 O -4.8038 -3.1798 1.9961 O.3 1 UNL1111111111 -0.5475 37 C -6.7629 -1.3890 -1.4767 C.ar 1 UNL1111111111 -0.1759 38 C -6.7196 -2.0518 1.0288 C.3 1 UNL1111111111 -0.3542 39 C 5.0269 -0.9379 -0.9023 C.3 1 UNL1111111111 -0.0104 40 C 5.5472 0.1043 0.1358 C.3 1 UNL1111111111 -0.0804 41 C 5.2395 1.5147 -0.3661 C.3 1 UNL1111111111 -0.4588 42 C 4.9393 -0.1209 1.5203 C.3 1 UNL1111111111 -0.4545 43 C 5.8161 -2.2427 -0.6972 C.2 1 UNL1111111111 0.5467 44 O 5.4614 -3.1034 0.0825 O.2 1 UNL1111111111 -0.5342 45 N 6.9693 -2.3640 -1.4364 N.am 1 UNL1111111111 -0.5863 46 C 7.8133 -3.5506 -1.2966 C.3 1 UNL1111111111 -0.2255 47 H -1.3395 1.7440 -4.4647 H 1 UNL1111111111 0.1447 48 H -3.2912 3.2575 -4.2964 H 1 UNL1111111111 0.1422 49 H -4.0845 4.0268 -2.0749 H 1 UNL1111111111 0.1471 50 H -2.9227 3.2591 -0.0081 H 1 UNL1111111111 0.1639 51 H -0.9778 1.7564 -0.1635 H 1 UNL1111111111 0.1905 52 H 0.9622 2.2568 0.0968 H 1 UNL1111111111 0.1843 53 H 2.9099 3.6707 -0.4907 H 1 UNL1111111111 0.1542 54 H 4.3428 4.6299 1.3004 H 1 UNL1111111111 0.1451 55 H 3.8157 4.1817 3.6820 H 1 UNL1111111111 0.1440 56 H 1.8559 2.7926 4.2814 H 1 UNL1111111111 0.1454 57 H -0.8569 2.2564 2.5588 H 1 UNL1111111111 0.1706 58 H 0.1535 1.1580 3.5789 H 1 UNL1111111111 0.1227 59 H -0.6315 -0.8659 2.8303 H 1 UNL1111111111 0.1473 60 H -1.1794 -1.2392 -0.2061 H 1 UNL1111111111 0.1766 61 H 1.5669 -0.8328 1.0723 H 1 UNL1111111111 0.1830 62 H 0.8403 -1.6808 -1.8528 H 1 UNL1111111111 0.1484 63 H 3.3926 -1.9656 -0.0253 H 1 UNL1111111111 0.3524 64 H 1.0748 1.3406 -2.7592 H 1 UNL1111111111 0.1713 65 H 0.0100 -0.0505 -3.1895 H 1 UNL1111111111 0.1286 66 H 1.0209 -3.3783 -0.0727 H 1 UNL1111111111 0.3351 67 H -0.3472 -3.0937 1.7752 H 1 UNL1111111111 0.3403 68 H -2.9181 -2.0049 1.6636 H 1 UNL1111111111 0.3397 69 H -4.9320 0.1680 2.0414 H 1 UNL1111111111 0.1800 70 H -3.4560 0.5707 -0.7493 H 1 UNL1111111111 0.1785 71 H -4.4211 0.5434 -3.0413 H 1 UNL1111111111 0.1588 72 H -6.5244 -0.6906 -3.5012 H 1 UNL1111111111 0.1482 73 H -5.8181 -1.8797 3.0812 H 1 UNL1111111111 0.1488 74 H -4.5937 -3.4510 1.0763 H 1 UNL1111111111 0.3237 75 H -7.6827 -1.9270 -1.6841 H 1 UNL1111111111 0.1520 76 H -7.0255 -3.0986 0.8533 H 1 UNL1111111111 0.1701 77 H -7.6118 -1.5399 1.4330 H 1 UNL1111111111 0.1676 78 H 5.1811 -0.5269 -1.9389 H 1 UNL1111111111 0.1759 79 H 6.6565 -0.0147 0.2119 H 1 UNL1111111111 0.1335 80 H 5.4777 2.2693 0.3916 H 1 UNL1111111111 0.1489 81 H 5.7997 1.7611 -1.2732 H 1 UNL1111111111 0.1408 82 H 4.1710 1.6261 -0.6086 H 1 UNL1111111111 0.1743 83 H 5.0284 -1.1703 1.8324 H 1 UNL1111111111 0.1599 84 H 5.4388 0.4947 2.2763 H 1 UNL1111111111 0.1471 85 H 3.8754 0.1443 1.5445 H 1 UNL1111111111 0.1549 86 H 7.2646 -1.6701 -2.0981 H 1 UNL1111111111 0.3096 87 H 7.4153 -4.2289 -0.5142 H 1 UNL1111111111 0.1782 88 H 7.8504 -4.1168 -2.2429 H 1 UNL1111111111 0.1385 89 H 8.8380 -3.2653 -1.0044 H 1 UNL1111111111 0.1377 @BOND 1 1 2 ar 2 1 6 ar 3 1 23 1 4 2 3 ar 5 2 47 1 6 3 4 ar 7 3 48 1 8 4 5 ar 9 4 49 1 10 5 6 ar 11 5 50 1 12 6 51 1 13 7 8 ar 14 7 12 ar 15 7 13 1 16 8 9 ar 17 8 52 1 18 9 10 ar 19 9 53 1 20 10 11 ar 21 10 54 1 22 11 12 ar 23 11 55 1 24 12 56 1 25 13 14 1 26 13 57 1 27 13 58 1 28 14 15 1 29 15 16 1 30 15 26 1 31 15 59 1 32 16 17 1 33 16 25 1 34 16 60 1 35 17 18 1 36 17 24 1 37 17 61 1 38 18 19 1 39 18 22 1 40 18 62 1 41 19 20 2 42 19 21 am 43 21 39 1 44 21 63 1 45 22 23 1 46 23 64 1 47 23 65 1 48 24 66 1 49 25 67 1 50 26 27 2 51 26 28 am 52 28 29 1 53 28 68 1 54 29 30 1 55 29 35 1 56 29 69 1 57 30 31 ar 58 30 32 ar 59 31 37 ar 60 31 38 1 61 32 33 ar 62 32 70 1 63 33 34 ar 64 33 71 1 65 34 37 ar 66 34 72 1 67 35 36 1 68 35 38 1 69 35 73 1 70 36 74 1 71 37 75 1 72 38 76 1 73 38 77 1 74 39 40 1 75 39 43 1 76 39 78 1 77 40 41 1 78 40 42 1 79 40 79 1 80 41 80 1 81 41 81 1 82 41 82 1 83 42 83 1 84 42 84 1 85 42 85 1 86 43 44 2 87 43 45 am 88 45 46 1 89 45 86 1 90 46 87 1 91 46 88 1 92 46 89 1