@MOLECULE benzyl N-[(1S)-1-[[(1S)-1-[[(1S,2S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate 81 82 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3152 -0.9180 0.2498 C.2 1 UNL111111111 0.7183 2 O 4.4196 -2.1243 0.3117 O.2 1 UNL111111111 -0.5765 3 O 5.3677 -0.0710 0.0298 O.3 1 UNL111111111 -0.4128 4 C 6.6310 -0.7500 -0.0990 C.3 1 UNL111111111 -0.0183 5 C 7.6187 0.3656 -0.2421 C.ar 1 UNL111111111 -0.0383 6 C 7.9599 1.1348 0.8713 C.ar 1 UNL111111111 -0.1293 7 C 8.8843 2.1688 0.7444 C.ar 1 UNL111111111 -0.1545 8 C 9.4645 2.4375 -0.4943 C.ar 1 UNL111111111 -0.1396 9 C 9.1176 1.6737 -1.6077 C.ar 1 UNL111111111 -0.1530 10 C 8.1915 0.6391 -1.4837 C.ar 1 UNL111111111 -0.1383 11 N 3.1603 -0.1958 0.3909 N.am 1 UNL111111111 -0.5819 12 C 1.9176 -0.9025 0.6927 C.3 1 UNL111111111 0.0226 13 C 0.7975 -0.2092 -0.1037 C.2 1 UNL111111111 0.5509 14 O 0.8714 0.9449 -0.4711 O.2 1 UNL111111111 -0.5364 15 C 1.5598 -0.8262 2.1899 C.3 1 UNL111111111 -0.3192 16 C 2.4999 -1.6928 3.0505 C.3 1 UNL111111111 -0.0465 17 C 2.1838 -1.4556 4.5328 C.3 1 UNL111111111 -0.4574 18 C 2.3574 -3.1794 2.7105 C.3 1 UNL111111111 -0.4629 19 N -0.2979 -0.9915 -0.3832 N.am 1 UNL111111111 -0.5861 20 C -1.4391 -0.4307 -1.1051 C.3 1 UNL111111111 0.0154 21 C -2.7121 -0.9454 -0.4131 C.2 1 UNL111111111 0.5416 22 O -2.6868 -1.8763 0.3705 O.2 1 UNL111111111 -0.5554 23 C -1.4628 -0.9041 -2.5723 C.3 1 UNL111111111 -0.3136 24 C -0.3061 -0.3022 -3.3946 C.3 1 UNL111111111 -0.0480 25 C -0.2974 -0.9445 -4.7875 C.3 1 UNL111111111 -0.4617 26 C -0.4351 1.2197 -3.5099 C.3 1 UNL111111111 -0.4636 27 C -5.6719 -2.0968 -0.7122 C.3 1 UNL111111111 -0.0034 28 O -7.0111 -2.2470 -0.3131 O.3 1 UNL111111111 -0.5394 29 O -5.2640 -3.9806 0.6518 O.2 1 UNL111111111 -0.4338 30 C -4.8384 -3.2873 -0.2392 C.2 1 UNL111111111 0.3204 31 C -5.1472 -0.7565 -0.1074 C.3 1 UNL111111111 0.0778 32 C -6.2207 0.3281 -0.3242 C.3 1 UNL111111111 -0.3099 33 C -5.7974 1.6485 0.2332 C.ar 1 UNL111111111 -0.0664 34 C -5.8910 1.8919 1.6048 C.ar 1 UNL111111111 -0.0902 35 C -5.5245 3.1275 2.1319 C.ar 1 UNL111111111 -0.2896 36 C -5.0583 4.1122 1.2554 C.ar 1 UNL111111111 0.2796 37 O -4.6798 5.3562 1.6651 O.3 1 UNL111111111 -0.4680 38 C -4.9514 3.8881 -0.1224 C.ar 1 UNL111111111 -0.2302 39 C -5.3239 2.6480 -0.6238 C.ar 1 UNL111111111 -0.1202 40 N -3.9009 -0.3632 -0.7819 N.am 1 UNL111111111 -0.6063 41 H 6.7948 -1.3602 0.8107 H 1 UNL111111111 0.1486 42 H 6.5820 -1.4274 -0.9729 H 1 UNL111111111 0.1463 43 H 7.4992 0.9285 1.8377 H 1 UNL111111111 0.1572 44 H 9.1513 2.7700 1.6112 H 1 UNL111111111 0.1498 45 H 10.1873 3.2456 -0.5927 H 1 UNL111111111 0.1487 46 H 9.5654 1.8881 -2.5756 H 1 UNL111111111 0.1494 47 H 7.9144 0.0522 -2.3570 H 1 UNL111111111 0.1536 48 H 3.1242 0.8115 0.2894 H 1 UNL111111111 0.3486 49 H 2.0179 -1.9812 0.3778 H 1 UNL111111111 0.1867 50 H 1.6065 0.2264 2.5330 H 1 UNL111111111 0.1580 51 H 0.5116 -1.1479 2.3448 H 1 UNL111111111 0.1566 52 H 3.5563 -1.3834 2.8542 H 1 UNL111111111 0.1408 53 H 1.1563 -1.7460 4.7760 H 1 UNL111111111 0.1468 54 H 2.8502 -2.0408 5.1759 H 1 UNL111111111 0.1431 55 H 2.3094 -0.4031 4.8071 H 1 UNL111111111 0.1410 56 H 1.3118 -3.4989 2.6979 H 1 UNL111111111 0.1426 57 H 2.8080 -3.4094 1.7345 H 1 UNL111111111 0.1618 58 H 2.8796 -3.8046 3.4438 H 1 UNL111111111 0.1452 59 H -0.4182 -1.9280 -0.0156 H 1 UNL111111111 0.3365 60 H -1.3943 0.6947 -1.0622 H 1 UNL111111111 0.1898 61 H -1.4011 -2.0096 -2.6092 H 1 UNL111111111 0.1534 62 H -2.4270 -0.6371 -3.0432 H 1 UNL111111111 0.1445 63 H 0.6619 -0.5367 -2.8835 H 1 UNL111111111 0.1480 64 H -1.2293 -0.7509 -5.3273 H 1 UNL111111111 0.1414 65 H 0.5213 -0.5460 -5.3981 H 1 UNL111111111 0.1485 66 H -0.1606 -2.0292 -4.7329 H 1 UNL111111111 0.1420 67 H -1.4369 1.5300 -3.8139 H 1 UNL111111111 0.1351 68 H -0.1943 1.7098 -2.5544 H 1 UNL111111111 0.1683 69 H 0.2720 1.6224 -4.2450 H 1 UNL111111111 0.1480 70 H -4.9518 -0.8968 0.9901 H 1 UNL111111111 0.1666 71 H -6.4818 0.4034 -1.3998 H 1 UNL111111111 0.1596 72 H -7.1713 -0.0094 0.1538 H 1 UNL111111111 0.1873 73 H -6.2595 1.1108 2.2702 H 1 UNL111111111 0.1564 74 H -5.6038 3.3205 3.1959 H 1 UNL111111111 0.1625 75 H -4.6961 5.4428 2.6506 H 1 UNL111111111 0.3268 76 H -4.5855 4.6786 -0.7695 H 1 UNL111111111 0.1756 77 H -5.2543 2.4629 -1.6938 H 1 UNL111111111 0.1474 78 H -3.9326 0.4650 -1.3589 H 1 UNL111111111 0.3222 79 H -7.0687 -2.8147 0.4967 H 1 UNL111111111 0.3423 80 H -5.7222 -2.0470 -1.8223 H 1 UNL111111111 0.1597 81 H -3.8885 -3.4929 -0.7374 H 1 UNL111111111 0.1370 @BOND 1 1 2 2 2 3 1 1 3 3 4 1 4 4 5 1 5 4 41 1 6 4 42 1 7 5 6 ar 8 6 7 ar 9 6 43 1 10 7 44 1 11 8 7 ar 12 8 45 1 13 9 8 ar 14 9 46 1 15 10 5 ar 16 10 9 ar 17 10 47 1 18 11 1 am 19 11 48 1 20 12 11 1 21 12 49 1 22 13 12 1 23 14 13 2 24 15 12 1 25 15 16 1 26 15 50 1 27 15 51 1 28 16 52 1 29 17 16 1 30 17 53 1 31 17 54 1 32 17 55 1 33 18 16 1 34 18 56 1 35 18 57 1 36 18 58 1 37 19 13 am 38 19 59 1 39 20 23 1 40 20 19 1 41 20 60 1 42 21 20 1 43 22 21 2 44 23 61 1 45 23 62 1 46 24 23 1 47 24 26 1 48 24 63 1 49 25 24 1 50 25 64 1 51 25 65 1 52 25 66 1 53 26 67 1 54 26 68 1 55 26 69 1 56 27 31 1 57 27 80 1 58 28 27 1 59 28 79 1 60 29 30 2 61 30 27 1 62 30 81 1 63 31 40 1 64 31 70 1 65 32 31 1 66 32 33 1 67 32 71 1 68 32 72 1 69 33 39 ar 70 34 33 ar 71 34 35 ar 72 34 73 1 73 35 36 ar 74 35 74 1 75 36 38 ar 76 36 37 1 77 37 75 1 78 38 76 1 79 39 38 ar 80 39 77 1 81 40 21 am 82 40 78 1