@MOLECULE (2s,2's)-n,n'-[(2s,3s,4s,5s)-1-cyclohexyl-3,4-dihydroxy-6-phenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide) 122 125 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.9523 -0.1587 1.3204 C.3 1 UNL1 0.0319 2 C -1.4782 0.0028 2.7850 C.3 1 UNL1 0.0597 3 C -0.1573 0.8015 2.8957 C.3 1 UNL1 0.0585 4 C 0.9293 0.3048 1.9128 C.3 1 UNL1 0.0723 5 C -4.0111 -3.2011 0.2762 C.3 1 UNL1 -0.0014 6 C 3.6269 2.6401 0.5090 C.3 1 UNL1 0.0090 7 C 3.7633 -1.4693 1.3614 C.ar 1 UNL1 -0.1721 8 C 1.8164 -2.1453 0.0966 C.ar 1 UNL1 -0.1651 9 C 4.5829 -1.8872 0.3167 C.ar 1 UNL1 -0.1477 10 C 2.6405 -2.5558 -0.9477 C.ar 1 UNL1 -0.1295 11 C 4.0242 -2.4240 -0.8411 C.ar 1 UNL1 -0.1866 12 C -6.4734 1.4913 0.9079 C.ar 1 UNL1 -0.2221 13 C 7.3465 -1.8071 -1.8824 C.ar 1 UNL1 -0.2591 14 C -5.9838 2.7637 1.1890 C.ar 1 UNL1 -0.0899 15 C -6.6154 3.4278 -1.0317 C.ar 1 UNL1 0.0532 16 C -6.0576 3.7547 0.2116 C.ar 1 UNL1 -0.2384 17 C 7.4724 -3.1015 -1.3817 C.ar 1 UNL1 -0.0770 18 C 8.4165 -2.1686 0.6162 C.ar 1 UNL1 0.0624 19 C 8.0047 -3.2947 -0.1096 C.ar 1 UNL1 -0.2458 20 C -2.4251 1.1735 0.7158 C.3 1 UNL1 -0.3365 21 C 1.4881 -1.0708 2.3363 C.3 1 UNL1 -0.3175 22 C -7.6194 -0.0937 -0.7203 C.3 1 UNL1 -0.0803 23 C 7.6427 0.7140 -1.5264 C.3 1 UNL1 -0.0837 24 C -2.7445 -5.2839 0.8650 C.3 1 UNL1 -0.4550 25 C -4.8139 -5.4533 -0.5411 C.3 1 UNL1 -0.4576 26 C 2.5649 4.7127 1.4525 C.3 1 UNL1 -0.4587 27 C 4.6026 4.9084 -0.0043 C.3 1 UNL1 -0.4529 28 C -6.0517 -0.6815 -2.5541 C.3 1 UNL1 -0.2580 29 C 5.4595 0.5496 -2.7123 C.3 1 UNL1 -0.2493 30 H -3.9311 -0.9324 1.5551 H 1 UNL1 0.3392 31 H -2.7660 1.4617 3.2036 H 1 UNL1 0.3151 32 H 2.6312 1.3451 2.6290 H 1 UNL1 0.3220 33 H -0.3265 0.7027 4.8621 H 1 UNL1 0.3312 34 H -4.7112 -2.7569 -1.6907 H 1 UNL1 0.3254 35 H 3.7636 1.9064 -1.4674 H 1 UNL1 0.3310 36 C 2.3773 -1.5888 1.2486 C.ar 1 UNL1 0.0219 37 C -7.0286 1.2522 -0.3564 C.ar 1 UNL1 0.1396 38 C 7.7467 -0.7309 -1.0766 C.ar 1 UNL1 0.1544 39 O -1.6792 -2.5697 0.0354 O.2 1 UNL1 -0.5601 40 O 1.5598 1.7480 -0.3343 O.2 1 UNL1 -0.5591 41 O -5.9257 -1.3890 0.9131 O.2 1 UNL1 -0.6153 42 O 6.2813 1.9269 0.4945 O.2 1 UNL1 -0.5479 43 C -3.1235 2.4517 -1.3192 C.3 1 UNL1 -0.2907 44 C -1.6235 0.4651 -1.6111 C.3 1 UNL1 -0.2844 45 C -3.5436 2.3730 -2.7911 C.3 1 UNL1 -0.2677 46 C -2.0298 0.3726 -3.0872 C.3 1 UNL1 -0.2570 47 C -2.4230 1.7507 -3.6338 C.3 1 UNL1 -0.2638 48 O -2.4313 0.6348 3.6042 O.3 1 UNL1 -0.5525 49 O 0.3832 0.6146 4.1889 O.3 1 UNL1 -0.5599 50 C -2.7715 -2.3090 0.5006 C.2 1 UNL1 0.5634 51 C 2.3019 1.8635 0.6233 C.2 1 UNL1 0.5632 52 C -5.7849 -1.6117 -0.2834 C.2 1 UNL1 0.7040 53 C 5.6542 1.7053 -0.5248 C.2 1 UNL1 0.7070 54 C -2.7759 1.0514 -0.7807 C.3 1 UNL1 -0.0852 55 C -3.5833 -4.6019 -0.2203 C.3 1 UNL1 -0.0779 56 C 3.3073 4.1356 0.2440 C.3 1 UNL1 -0.0858 57 N -2.9922 -1.1850 1.2628 N.am 1 UNL1 -0.5804 58 N 2.0053 1.2972 1.8407 N.am 1 UNL1 -0.5844 59 N -4.8183 -2.4971 -0.7262 N.am 1 UNL1 -0.6109 60 N 4.3021 2.0029 -0.6196 N.am 1 UNL1 -0.6227 61 N -7.0923 2.2015 -1.3119 N.ar 1 UNL1 -0.3943 62 N 8.2939 -0.9174 0.1412 N.ar 1 UNL1 -0.3689 63 N -6.6360 -1.0492 -1.2553 N.am 1 UNL1 -0.4568 64 N 6.2789 1.2290 -1.7019 N.am 1 UNL1 -0.4772 65 H -3.6668 0.3890 -0.8838 H 1 UNL1 0.1250 66 H -3.3125 1.5543 1.2561 H 1 UNL1 0.1362 67 H -1.6258 1.9327 0.8359 H 1 UNL1 0.1603 68 H -2.2473 3.1206 -1.2169 H 1 UNL1 0.1478 69 H -3.9319 2.9037 -0.7192 H 1 UNL1 0.1279 70 H -1.3471 -0.5447 -1.2467 H 1 UNL1 0.1538 71 H -0.7130 1.0890 -1.5001 H 1 UNL1 0.1640 72 H -1.0682 -0.5326 0.7100 H 1 UNL1 0.1897 73 H -4.4738 1.7843 -2.8912 H 1 UNL1 0.1320 74 H -3.7866 3.3822 -3.1699 H 1 UNL1 0.1286 75 H -1.1917 -0.0427 -3.6775 H 1 UNL1 0.1322 76 H -2.8670 -0.3375 -3.2057 H 1 UNL1 0.1206 77 H -2.7397 1.6686 -4.6882 H 1 UNL1 0.1247 78 H -1.5392 2.4170 -3.6276 H 1 UNL1 0.1390 79 H -1.3799 -0.9966 3.2771 H 1 UNL1 0.1707 80 H -0.3378 1.8925 2.7644 H 1 UNL1 0.1349 81 H 0.4756 0.2102 0.8773 H 1 UNL1 0.1840 82 H 2.0184 -0.9893 3.3072 H 1 UNL1 0.1703 83 H 0.6534 -1.7741 2.5320 H 1 UNL1 0.1635 84 H -4.5921 -3.3045 1.2356 H 1 UNL1 0.1842 85 H -2.9545 -4.4852 -1.1385 H 1 UNL1 0.1548 86 H 4.2617 2.5486 1.4316 H 1 UNL1 0.1845 87 H -3.2840 -5.3645 1.8137 H 1 UNL1 0.1440 88 H -2.4603 -6.2974 0.5624 H 1 UNL1 0.1456 89 H -1.8091 -4.7344 1.0510 H 1 UNL1 0.1731 90 H -5.4332 -5.0091 -1.3268 H 1 UNL1 0.1429 91 H -4.5217 -6.4529 -0.8826 H 1 UNL1 0.1480 92 H -5.4543 -5.5841 0.3397 H 1 UNL1 0.1524 93 H 2.6531 4.2082 -0.6596 H 1 UNL1 0.1498 94 H 4.2094 -1.0422 2.2569 H 1 UNL1 0.1529 95 H 0.7325 -2.2545 0.0086 H 1 UNL1 0.1754 96 H 3.1753 4.6709 2.3616 H 1 UNL1 0.1489 97 H 2.3049 5.7641 1.2857 H 1 UNL1 0.1464 98 H 1.6287 4.1775 1.6497 H 1 UNL1 0.1501 99 H 5.0983 4.5761 -0.9249 H 1 UNL1 0.1521 100 H 4.4174 5.9824 -0.0978 H 1 UNL1 0.1409 101 H 5.3241 4.7619 0.8106 H 1 UNL1 0.1605 102 H 5.6634 -1.7869 0.4069 H 1 UNL1 0.1523 103 H 2.2017 -2.9797 -1.8483 H 1 UNL1 0.1454 104 H 4.6683 -2.7474 -1.6538 H 1 UNL1 0.1397 105 H -8.1044 -0.5520 0.1791 H 1 UNL1 0.1772 106 H -8.4236 0.0287 -1.4887 H 1 UNL1 0.1717 107 H -6.0445 -1.5687 -3.2105 H 1 UNL1 0.1491 108 H -6.6614 0.0975 -3.0523 H 1 UNL1 0.1769 109 H -5.0274 -0.2757 -2.4720 H 1 UNL1 0.1471 110 H 8.1664 1.3729 -0.7745 H 1 UNL1 0.2052 111 H 8.1864 0.8452 -2.4915 H 1 UNL1 0.1524 112 H 4.7485 1.2702 -3.1573 H 1 UNL1 0.1498 113 H 6.0925 0.1886 -3.5404 H 1 UNL1 0.1504 114 H 4.8900 -0.3060 -2.3039 H 1 UNL1 0.1484 115 H -6.4305 0.6903 1.6494 H 1 UNL1 0.1971 116 H 6.9529 -1.6402 -2.8793 H 1 UNL1 0.1633 117 H -5.5562 2.9834 2.1665 H 1 UNL1 0.1567 118 H -6.6930 4.1632 -1.8402 H 1 UNL1 0.1684 119 H -5.6944 4.7595 0.4044 H 1 UNL1 0.1658 120 H 7.1577 -3.9550 -1.9818 H 1 UNL1 0.1550 121 H 8.8610 -2.2546 1.6150 H 1 UNL1 0.1727 122 H 8.1045 -4.2902 0.3112 H 1 UNL1 0.1665 @BOND 1 77 47 1 2 75 46 1 3 47 78 1 4 47 46 1 5 47 45 1 6 113 29 1 7 107 28 1 8 76 46 1 9 74 45 1 10 112 29 1 11 46 44 1 12 108 28 1 13 73 45 1 14 116 13 1 15 45 43 1 16 29 114 1 17 29 64 1 18 28 109 1 19 28 63 1 20 111 23 1 21 120 17 1 22 13 17 ar 23 13 38 ar 24 103 10 1 25 118 15 1 26 64 23 1 27 64 53 am 28 34 59 1 29 104 11 1 30 44 71 1 31 44 70 1 32 44 54 1 33 23 38 1 34 23 110 1 35 106 22 1 36 35 60 1 37 17 19 ar 38 90 25 1 39 43 68 1 40 43 54 1 41 43 69 1 42 61 15 ar 43 61 37 ar 44 63 22 1 45 63 52 am 46 85 55 1 47 38 62 ar 48 15 16 ar 49 10 11 ar 50 10 8 ar 51 99 27 1 52 65 54 1 53 91 25 1 54 11 9 ar 55 54 20 1 56 59 52 am 57 59 5 1 58 22 37 1 59 22 105 1 60 93 56 1 61 60 53 am 62 60 6 1 63 25 55 1 64 25 92 1 65 53 42 2 66 37 12 ar 67 40 51 2 68 52 41 2 69 55 5 1 70 55 24 1 71 19 122 1 72 19 18 ar 73 100 27 1 74 27 56 1 75 27 101 1 76 95 8 1 77 39 50 2 78 8 36 ar 79 62 18 ar 80 16 119 1 81 16 14 ar 82 56 6 1 83 56 26 1 84 5 50 1 85 5 84 1 86 9 102 1 87 9 7 ar 88 50 57 am 89 6 51 1 90 6 86 1 91 88 24 1 92 18 121 1 93 51 58 am 94 72 1 1 95 20 67 1 96 20 66 1 97 20 1 1 98 24 89 1 99 24 87 1 100 81 4 1 101 12 14 ar 102 12 115 1 103 14 117 1 104 36 7 ar 105 36 21 1 106 57 1 1 107 57 30 1 108 97 26 1 109 1 2 1 110 7 94 1 111 26 98 1 112 26 96 1 113 58 4 1 114 58 32 1 115 4 21 1 116 4 3 1 117 21 83 1 118 21 82 1 119 80 3 1 120 2 3 1 121 2 79 1 122 2 48 1 123 3 49 1 124 31 48 1 125 49 33 1