@MOLECULE n,beta,beta-trimethyl-l-tryptophyl-n-[(3s,4e)-5-carboxy-2-methyl-4-hexen-3-yl]-n,3-dimethyl-l-valinamide 81 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3849 2.1688 -1.7052 O.2 1 UNL11 -0.5833 2 O -0.7262 -0.5454 0.5820 O.2 1 UNL11 -0.6279 3 O -6.3889 -1.9896 0.2898 O.3 1 UNL11 -0.5461 4 O -6.7691 0.0420 -0.5278 O.2 1 UNL11 -0.5179 5 N 1.3881 -0.0456 -1.2497 N.am 1 UNL11 -0.5839 6 N -1.8869 1.0152 -0.5283 N.am 1 UNL11 -0.4706 7 N 4.0977 2.4649 -1.2580 N.3 1 UNL11 -0.4983 8 N 1.1294 -1.1634 2.3759 N.ar 1 UNL11 -0.3442 9 C 3.3831 1.4035 0.8874 C.3 1 UNL11 0.1338 10 C -0.2756 -1.6142 -2.2664 C.3 1 UNL11 0.1236 11 C 0.0018 -0.1882 -1.6855 C.3 1 UNL11 -0.0194 12 C 3.4021 1.3032 -0.6835 C.3 1 UNL11 -0.0531 13 C 2.6961 0.1884 1.4089 C.ar 1 UNL11 -0.1919 14 C 1.9650 1.2099 -1.2277 C.2 1 UNL11 0.5438 15 C 2.6544 2.6836 1.3264 C.3 1 UNL11 -0.4651 16 C 4.8278 1.4520 1.4078 C.3 1 UNL11 -0.4445 17 C -0.8954 0.0708 -0.4620 C.2 1 UNL11 0.5701 18 C 0.1166 -2.7254 -1.2897 C.3 1 UNL11 -0.4746 19 C -1.7752 -1.7162 -2.5836 C.3 1 UNL11 -0.4751 20 C 0.5320 -1.7609 -3.5644 C.3 1 UNL11 -0.4592 21 C -2.7498 1.2254 0.6466 C.3 1 UNL11 0.0645 22 C 3.1060 -1.1820 1.2172 C.ar 1 UNL11 -0.0864 23 C -2.7178 2.7003 1.1395 C.3 1 UNL11 -0.0873 24 C 1.4910 0.1563 2.0945 C.ar 1 UNL11 0.0164 25 C 2.0817 -2.0019 1.7961 C.ar 1 UNL11 0.0991 26 C -2.1088 1.8402 -1.7153 C.3 1 UNL11 -0.2347 27 C 4.4651 2.2335 -2.6719 C.3 1 UNL11 -0.2781 28 C -4.1476 0.7949 0.2748 C.2 1 UNL11 -0.1356 29 C 4.1896 -1.8069 0.5925 C.ar 1 UNL11 -0.1253 30 C -3.6411 2.8418 2.3531 C.3 1 UNL11 -0.4580 31 C -1.2879 3.0955 1.5173 C.3 1 UNL11 -0.4500 32 C 2.1253 -3.4009 1.7444 C.ar 1 UNL11 -0.2055 33 C 4.2265 -3.1883 0.5350 C.ar 1 UNL11 -0.1897 34 C 3.2057 -3.9778 1.1045 C.ar 1 UNL11 -0.1268 35 C -4.6022 -0.4593 0.4124 C.2 1 UNL11 -0.0776 36 C -3.8508 -1.6191 0.9496 C.3 1 UNL11 -0.4429 37 C -5.9976 -0.7204 0.0008 C.2 1 UNL11 0.6255 38 H -0.1858 0.5633 -2.5005 H 1 UNL11 0.1816 39 H 3.9659 0.3746 -0.9611 H 1 UNL11 0.1636 40 H 1.7369 -0.7889 -0.6468 H 1 UNL11 0.3363 41 H 2.5495 2.7238 2.4159 H 1 UNL11 0.1510 42 H 1.6561 2.7591 0.8802 H 1 UNL11 0.1512 43 H 3.2141 3.5782 1.0273 H 1 UNL11 0.1555 44 H 5.3760 2.2923 0.9589 H 1 UNL11 0.1654 45 H 4.8467 1.5706 2.4961 H 1 UNL11 0.1469 46 H 5.3828 0.5403 1.1684 H 1 UNL11 0.1436 47 H -0.3452 -2.5822 -0.3029 H 1 UNL11 0.1708 48 H 1.2003 -2.7799 -1.1335 H 1 UNL11 0.1528 49 H -0.2004 -3.7067 -1.6581 H 1 UNL11 0.1481 50 H -2.0122 -2.6844 -3.0397 H 1 UNL11 0.1537 51 H -2.1008 -0.9419 -3.2851 H 1 UNL11 0.1440 52 H -2.3895 -1.6329 -1.6781 H 1 UNL11 0.1571 53 H 1.6051 -1.6252 -3.3812 H 1 UNL11 0.1568 54 H 0.3960 -2.7549 -4.0021 H 1 UNL11 0.1462 55 H 0.2331 -1.0238 -4.3165 H 1 UNL11 0.1444 56 H -2.3602 0.5824 1.4929 H 1 UNL11 0.1836 57 H 3.5110 3.3005 -1.1781 H 1 UNL11 0.2701 58 H -3.0757 3.3774 0.3275 H 1 UNL11 0.1354 59 H 0.8586 0.9689 2.4057 H 1 UNL11 0.1693 60 H 0.1963 -1.4443 2.6002 H 1 UNL11 0.3235 61 H -2.9389 2.5503 -1.5625 H 1 UNL11 0.1547 62 H -1.2010 2.4346 -1.9523 H 1 UNL11 0.1706 63 H -2.3698 1.2140 -2.5871 H 1 UNL11 0.1445 64 H -4.7837 1.5825 -0.1392 H 1 UNL11 0.1695 65 H 3.6047 2.0345 -3.3315 H 1 UNL11 0.1312 66 H 4.9876 3.1288 -3.0469 H 1 UNL11 0.1417 67 H 5.1681 1.3882 -2.7385 H 1 UNL11 0.1430 68 H 4.9901 -1.2121 0.1594 H 1 UNL11 0.1533 69 H -3.3347 2.1842 3.1741 H 1 UNL11 0.1495 70 H -3.6307 3.8683 2.7378 H 1 UNL11 0.1487 71 H -4.6815 2.5994 2.1076 H 1 UNL11 0.1478 72 H -0.8977 2.4754 2.3318 H 1 UNL11 0.1448 73 H -1.2366 4.1397 1.8433 H 1 UNL11 0.1455 74 H -0.6061 2.9867 0.6622 H 1 UNL11 0.1603 75 H 1.3382 -3.9989 2.1894 H 1 UNL11 0.1562 76 H 5.0588 -3.6884 0.0452 H 1 UNL11 0.1477 77 H 3.2793 -5.0621 1.0347 H 1 UNL11 0.1461 78 H -3.9331 -2.4996 0.2912 H 1 UNL11 0.1705 79 H -2.7732 -1.4203 1.0740 H 1 UNL11 0.1811 80 H -4.2447 -1.9296 1.9307 H 1 UNL11 0.1675 81 H -7.3270 -2.1715 0.0317 H 1 UNL11 0.3512 @BOND 1 1 14 2 2 2 17 2 3 3 37 1 4 3 81 1 5 4 37 2 6 5 11 1 7 5 14 am 8 5 40 1 9 6 17 am 10 6 21 1 11 6 26 1 12 7 12 1 13 7 27 1 14 7 57 1 15 8 24 ar 16 8 25 ar 17 8 60 1 18 9 12 1 19 9 13 1 20 9 15 1 21 9 16 1 22 10 11 1 23 10 18 1 24 10 19 1 25 10 20 1 26 11 17 1 27 11 38 1 28 12 14 1 29 12 39 1 30 13 22 ar 31 13 24 ar 32 15 41 1 33 15 42 1 34 15 43 1 35 16 44 1 36 16 45 1 37 16 46 1 38 18 47 1 39 18 48 1 40 18 49 1 41 19 50 1 42 19 51 1 43 19 52 1 44 20 53 1 45 20 54 1 46 20 55 1 47 21 23 1 48 21 28 1 49 21 56 1 50 22 25 ar 51 22 29 ar 52 23 30 1 53 23 31 1 54 23 58 1 55 24 59 1 56 25 32 ar 57 26 61 1 58 26 62 1 59 26 63 1 60 27 65 1 61 27 66 1 62 27 67 1 63 28 35 2 64 28 64 1 65 29 33 ar 66 29 68 1 67 30 69 1 68 30 70 1 69 30 71 1 70 31 72 1 71 31 73 1 72 31 74 1 73 32 34 ar 74 32 75 1 75 33 34 ar 76 33 76 1 77 34 77 1 78 35 36 1 79 35 37 1 80 36 78 1 81 36 79 1 82 36 80 1