@MOLECULE n-acetyl-l-leucyl-n-[(4s,5s,7r)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-l-methioninamide 89 88 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.2764 0.4379 0.6536 C.2 1 UNL1111 0.6325 2 O 7.1564 -0.5229 1.3770 O.2 1 UNL1111 -0.5152 3 C 8.2815 1.5293 0.9204 C.3 1 UNL1111 -0.5289 4 N 6.5437 0.5893 -0.5240 N.am 1 UNL1111 -0.6100 5 C 5.3819 -0.2403 -0.8381 C.3 1 UNL1111 0.0295 6 C 4.2052 0.2093 0.0564 C.2 1 UNL1111 0.5384 7 O 4.3503 0.8837 1.0536 O.2 1 UNL1111 -0.5298 8 C 5.6223 -1.7481 -0.6607 C.3 1 UNL1111 -0.3111 9 C 6.7375 -2.2600 -1.5909 C.3 1 UNL1111 -0.0466 10 C 7.1889 -3.6511 -1.1304 C.3 1 UNL1111 -0.4558 11 C 6.2597 -2.3173 -3.0470 C.3 1 UNL1111 -0.4569 12 N 2.9453 -0.1335 -0.3876 N.am 1 UNL1111 -0.6073 13 C 1.7694 0.3255 0.3501 C.3 1 UNL1111 0.0155 14 C 0.6069 -0.6292 0.0138 C.2 1 UNL1111 0.5481 15 O 0.5693 -1.2412 -1.0347 O.2 1 UNL1111 -0.5331 16 C 1.3145 1.7399 -0.0950 C.3 1 UNL1111 -0.2890 17 C 2.3229 2.7871 0.3533 C.3 1 UNL1111 -0.3077 18 S 1.6254 4.4672 0.0849 S.3 1 UNL1111 -0.0341 19 C 3.1097 5.4983 0.3040 C.3 1 UNL1111 -0.4970 20 N -0.4208 -0.6590 0.9248 N.am 1 UNL1111 -0.6039 21 C -1.6297 -1.4548 0.6611 C.3 1 UNL1111 0.0406 22 C -2.8854 -0.5685 0.8930 C.3 1 UNL1111 0.1214 23 O -2.8997 -0.1009 2.2255 O.3 1 UNL1111 -0.5603 24 C -1.6526 -2.6834 1.5889 C.3 1 UNL1111 -0.3249 25 C -2.7161 -3.7158 1.1719 C.3 1 UNL1111 -0.0540 26 C -2.4112 -4.3166 -0.2038 C.3 1 UNL1111 -0.4563 27 C -2.7704 -4.8298 2.2265 C.3 1 UNL1111 -0.4552 28 C -2.9640 0.5969 -0.0967 C.3 1 UNL1111 -0.3251 29 C -4.2956 1.3439 0.0595 C.3 1 UNL1111 -0.1692 30 C -4.2583 2.6791 -0.6831 C.3 1 UNL1111 -0.4462 31 C -5.4125 0.4840 -0.5246 C.2 1 UNL1111 0.5741 32 O -5.2185 -0.4329 -1.2986 O.2 1 UNL1111 -0.5477 33 C -7.8187 -0.0027 -0.6374 C.3 1 UNL1111 -0.0622 34 N -6.6936 0.7882 -0.1164 N.am 1 UNL1111 -0.6154 35 C -9.1323 0.7796 -0.4980 C.3 1 UNL1111 -0.3051 36 C -10.3017 -0.0655 -1.0180 C.3 1 UNL1111 -0.2439 37 C -11.6263 0.6748 -0.8375 C.3 1 UNL1111 -0.4385 38 H 9.2889 1.0959 1.0145 H 1 UNL1111 0.1812 39 H 8.3214 2.3132 0.1597 H 1 UNL1111 0.1585 40 H 8.0499 2.0067 1.8871 H 1 UNL1111 0.1874 41 H 6.5818 1.4708 -1.0141 H 1 UNL1111 0.3025 42 H 5.1151 -0.0414 -1.9150 H 1 UNL1111 0.1523 43 H 5.8917 -1.9670 0.3979 H 1 UNL1111 0.1937 44 H 4.6852 -2.3048 -0.8457 H 1 UNL1111 0.1480 45 H 7.6099 -1.5640 -1.5212 H 1 UNL1111 0.1410 46 H 6.3643 -4.3709 -1.1497 H 1 UNL1111 0.1448 47 H 7.9864 -4.0421 -1.7701 H 1 UNL1111 0.1390 48 H 7.5794 -3.6195 -0.1054 H 1 UNL1111 0.1525 49 H 7.0399 -2.7282 -3.6985 H 1 UNL1111 0.1416 50 H 5.3768 -2.9548 -3.1562 H 1 UNL1111 0.1464 51 H 6.0106 -1.3243 -3.4308 H 1 UNL1111 0.1351 52 H 2.7694 -0.6902 -1.2153 H 1 UNL1111 0.3379 53 H 2.0041 0.3271 1.4497 H 1 UNL1111 0.1775 54 H 1.1888 1.7571 -1.1986 H 1 UNL1111 0.1665 55 H 0.3094 1.9453 0.3263 H 1 UNL1111 0.1518 56 H 2.5924 2.6585 1.4205 H 1 UNL1111 0.1738 57 H 3.2713 2.6857 -0.2058 H 1 UNL1111 0.1600 58 H 3.5158 5.4163 1.3180 H 1 UNL1111 0.1655 59 H 3.8991 5.2358 -0.4066 H 1 UNL1111 0.1594 60 H 2.8321 6.5453 0.1324 H 1 UNL1111 0.1711 61 H -0.3277 -0.2734 1.8498 H 1 UNL1111 0.3126 62 H -1.6165 -1.7905 -0.4145 H 1 UNL1111 0.1817 63 H -0.6548 -3.1631 1.5924 H 1 UNL1111 0.1520 64 H -1.8428 -2.3572 2.6310 H 1 UNL1111 0.1560 65 H -3.7156 -3.2162 1.1326 H 1 UNL1111 0.1344 66 H -1.4069 -4.7519 -0.2407 H 1 UNL1111 0.1468 67 H -3.1262 -5.1067 -0.4571 H 1 UNL1111 0.1447 68 H -2.4707 -3.5640 -0.9990 H 1 UNL1111 0.1494 69 H -2.9901 -4.4288 3.2215 H 1 UNL1111 0.1419 70 H -3.5499 -5.5613 1.9886 H 1 UNL1111 0.1434 71 H -1.8198 -5.3701 2.2880 H 1 UNL1111 0.1443 72 H -3.8051 -1.2028 0.8503 H 1 UNL1111 0.1612 73 H -2.3413 0.6909 2.3340 H 1 UNL1111 0.3098 74 H -2.1137 1.2888 0.0446 H 1 UNL1111 0.1519 75 H -2.8662 0.2132 -1.1371 H 1 UNL1111 0.1837 76 H -4.4867 1.5211 1.1479 H 1 UNL1111 0.1620 77 H -5.1981 3.2322 -0.5814 H 1 UNL1111 0.1433 78 H -3.4557 3.3246 -0.3038 H 1 UNL1111 0.1569 79 H -4.0796 2.5346 -1.7574 H 1 UNL1111 0.1616 80 H -7.6227 -0.2614 -1.7063 H 1 UNL1111 0.1609 81 H -7.8710 -0.9705 -0.0869 H 1 UNL1111 0.1420 82 H -6.8986 1.5299 0.5243 H 1 UNL1111 0.3074 83 H -9.3086 1.0566 0.5583 H 1 UNL1111 0.1415 84 H -9.0736 1.7313 -1.0595 H 1 UNL1111 0.1464 85 H -10.1483 -0.3110 -2.0869 H 1 UNL1111 0.1397 86 H -10.3373 -1.0361 -0.4863 H 1 UNL1111 0.1377 87 H -12.4682 0.0767 -1.2048 H 1 UNL1111 0.1434 88 H -11.8208 0.9005 0.2171 H 1 UNL1111 0.1427 89 H -11.6351 1.6237 -1.3854 H 1 UNL1111 0.1436 @BOND 1 1 2 2 2 1 3 1 3 1 4 am 4 3 38 1 5 3 39 1 6 3 40 1 7 4 5 1 8 4 41 1 9 5 6 1 10 5 8 1 11 5 42 1 12 6 7 2 13 6 12 am 14 8 9 1 15 8 43 1 16 8 44 1 17 9 10 1 18 9 11 1 19 9 45 1 20 10 46 1 21 10 47 1 22 10 48 1 23 11 49 1 24 11 50 1 25 11 51 1 26 12 13 1 27 12 52 1 28 13 14 1 29 13 16 1 30 13 53 1 31 14 15 2 32 14 20 am 33 16 17 1 34 16 54 1 35 16 55 1 36 17 18 1 37 17 56 1 38 17 57 1 39 18 19 1 40 19 58 1 41 19 59 1 42 19 60 1 43 20 21 1 44 20 61 1 45 21 22 1 46 21 24 1 47 21 62 1 48 22 23 1 49 22 28 1 50 22 72 1 51 23 73 1 52 24 25 1 53 24 63 1 54 24 64 1 55 25 26 1 56 25 27 1 57 25 65 1 58 26 66 1 59 26 67 1 60 26 68 1 61 27 69 1 62 27 70 1 63 27 71 1 64 28 29 1 65 28 74 1 66 28 75 1 67 29 30 1 68 29 31 1 69 29 76 1 70 30 77 1 71 30 78 1 72 30 79 1 73 31 32 2 74 31 34 am 75 33 34 1 76 33 35 1 77 33 80 1 78 33 81 1 79 34 82 1 80 35 36 1 81 35 83 1 82 35 84 1 83 36 37 1 84 36 85 1 85 36 86 1 86 37 87 1 87 37 88 1 88 37 89 1