@MOLECULE n-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-l-phenylalanyl-n~5~-(3-iodobenzoyl)-l-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-d-alaninamide 109 112 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9379 -0.6677 1.1994 C.2 1 UNL111111 0.6050 2 C 3.8713 0.4905 1.0783 C.ar 1 UNL111111 -0.1204 3 C 4.1344 1.1782 2.2615 C.ar 1 UNL111111 -0.1169 4 C 5.0381 2.2458 2.2815 C.ar 1 UNL111111 0.0314 5 C 5.6757 2.5787 1.0864 C.ar 1 UNL111111 -0.0302 6 C 5.4111 1.9116 -0.1053 C.ar 1 UNL111111 -0.1465 7 C 4.5027 0.8543 -0.1102 C.ar 1 UNL111111 -0.1319 8 C 5.2833 2.9644 3.5603 C.3 1 UNL111111 -0.4520 9 O 2.8943 -1.3256 2.2178 O.2 1 UNL111111 -0.5185 10 BR 6.9791 3.9621 1.0507 Br 1 UNL111111 -0.0549 11 N 2.1798 -0.9797 0.0780 N.am 1 UNL111111 -0.5895 12 C 1.1312 -1.9972 0.0974 C.3 1 UNL111111 0.0426 13 C -0.1160 -1.3837 0.7754 C.2 1 UNL111111 0.5362 14 O -0.0476 -0.4596 1.5549 O.2 1 UNL111111 -0.5077 15 C 1.5148 -3.2969 0.8345 C.3 1 UNL111111 -0.3197 16 C 2.6795 -3.9603 0.1671 C.ar 1 UNL111111 0.0421 17 C 2.4612 -4.8430 -0.8933 C.ar 1 UNL111111 -0.1929 18 C 3.9853 -3.7058 0.5919 C.ar 1 UNL111111 -0.1665 19 C 3.5379 -5.4446 -1.5392 C.ar 1 UNL111111 -0.1025 20 C 5.0657 -4.2858 -0.0659 C.ar 1 UNL111111 -0.1235 21 C 4.8425 -5.1492 -1.1405 C.ar 1 UNL111111 -0.1001 22 C 6.0076 -5.7810 -1.8600 C.3 1 UNL111111 0.4021 23 F 5.7442 -6.0461 -3.1454 F 1 UNL111111 -0.1710 24 F 7.0758 -4.9737 -1.9158 F 1 UNL111111 -0.1702 25 P 6.7739 -7.3790 -1.2695 P.3 1 UNL111111 0.2944 26 O 7.9368 -7.8897 -1.9749 O.2 1 UNL111111 -0.2314 27 O 7.1048 -7.1840 0.2794 O.3 1 UNL111111 -0.3652 28 O 5.4301 -8.2486 -1.2974 O.3 1 UNL111111 -0.4403 29 N -1.3406 -1.9191 0.4234 N.am 1 UNL111111 -0.6080 30 N -1.9194 3.4131 -0.4502 N.am 1 UNL111111 -0.5997 31 C -2.5564 -1.3218 0.9749 C.3 1 UNL111111 0.0202 32 C -3.6741 -2.3763 0.9459 C.2 1 UNL111111 0.5487 33 C -3.0833 -0.1503 0.1139 C.3 1 UNL111111 -0.3001 34 C -2.1566 1.0586 0.2070 C.3 1 UNL111111 -0.2960 35 C -2.8518 2.2859 -0.4047 C.3 1 UNL111111 -0.0659 36 C -1.5633 3.9770 -1.6567 C.2 1 UNL111111 0.5751 37 C -0.5656 5.0791 -1.5457 C.ar 1 UNL111111 -0.1160 38 C -0.9589 6.3685 -1.8969 C.ar 1 UNL111111 -0.1038 39 C -0.0544 7.4194 -1.7605 C.ar 1 UNL111111 -0.1391 40 C 1.2374 7.1791 -1.2929 C.ar 1 UNL111111 -0.1361 41 C 1.6179 5.8758 -0.9813 C.ar 1 UNL111111 -0.0634 42 C 0.7283 4.8124 -1.1016 C.ar 1 UNL111111 -0.1374 43 O -3.7507 -3.2172 0.0759 O.2 1 UNL111111 -0.5271 44 O -2.0623 3.6203 -2.7030 O.2 1 UNL111111 -0.5089 45 I 3.5858 5.4943 -0.3099 I 1 UNL111111 -0.0010 46 N -4.6774 -2.1945 1.8819 N.am 1 UNL111111 -0.5867 47 N -7.4569 -1.3284 1.2648 N.am 1 UNL111111 -0.5963 48 C -5.8267 -3.0972 1.8803 C.3 1 UNL111111 -0.0404 49 C -5.5934 -4.1809 2.9441 C.2 1 UNL111111 0.5448 50 C -7.1220 -2.3256 2.2725 C.3 1 UNL111111 -0.0779 51 C -8.2855 -1.6593 0.2043 C.2 1 UNL111111 0.6049 52 C -8.4106 -0.6031 -0.8760 C.3 1 UNL111111 -0.3670 53 C -9.7276 0.0995 -0.7667 C.ar 1 UNL111111 -0.0018 54 C -10.8681 -0.5003 -1.3166 C.ar 1 UNL111111 -0.2206 55 C -12.0751 0.1778 -1.2697 C.ar 1 UNL111111 0.1118 56 C -12.1552 1.4442 -0.6477 C.ar 1 UNL111111 0.2003 57 C -11.0253 2.0249 -0.0834 C.ar 1 UNL111111 -0.1946 58 C -9.8077 1.3457 -0.1511 C.ar 1 UNL111111 -0.1651 59 C -13.3621 -1.6240 -2.1010 C.3 1 UNL111111 -0.1866 60 O -5.0720 -3.9202 4.0085 O.2 1 UNL111111 -0.5240 61 O -8.8436 -2.7345 0.1661 O.2 1 UNL111111 -0.5315 62 O -13.2542 -0.2348 -1.8187 O.3 1 UNL111111 -0.3430 63 O -13.3128 2.1483 -0.5707 O.3 1 UNL111111 -0.4497 64 N -6.0214 -5.4504 2.6453 N.am 1 UNL111111 -0.6665 65 H 3.6352 0.8654 3.1850 H 1 UNL111111 0.1835 66 H 5.9062 2.1993 -1.0347 H 1 UNL111111 0.1734 67 H 4.3146 0.3123 -1.0358 H 1 UNL111111 0.1617 68 H 5.1018 4.0471 3.4631 H 1 UNL111111 0.1714 69 H 4.6351 2.6094 4.3755 H 1 UNL111111 0.1625 70 H 6.3226 2.8408 3.9058 H 1 UNL111111 0.1698 71 H 2.1262 -0.3201 -0.6865 H 1 UNL111111 0.3146 72 H 0.8969 -2.2509 -0.9753 H 1 UNL111111 0.1567 73 H 1.7427 -3.0807 1.9076 H 1 UNL111111 0.2091 74 H 0.6374 -3.9755 0.8702 H 1 UNL111111 0.1594 75 H 1.4476 -5.0708 -1.2140 H 1 UNL111111 0.1517 76 H 4.1628 -3.0456 1.4449 H 1 UNL111111 0.1812 77 H 3.3432 -6.1490 -2.3498 H 1 UNL111111 0.1659 78 H 6.0776 -4.0518 0.2708 H 1 UNL111111 0.1681 79 H 6.2543 -6.9654 0.8067 H 1 UNL111111 0.3124 80 H 5.6514 -9.2401 -1.2415 H 1 UNL111111 0.3371 81 H -1.4673 -2.6473 -0.2654 H 1 UNL111111 0.3331 82 H -1.4817 3.6825 0.4147 H 1 UNL111111 0.3155 83 H -2.3430 -0.9646 2.0211 H 1 UNL111111 0.1833 84 H -3.1852 -0.4751 -0.9418 H 1 UNL111111 0.1620 85 H -4.1029 0.1236 0.4492 H 1 UNL111111 0.1446 86 H -1.8624 1.2556 1.2575 H 1 UNL111111 0.1630 87 H -1.2017 0.8588 -0.3187 H 1 UNL111111 0.1607 88 H -3.7433 2.5764 0.1953 H 1 UNL111111 0.1318 89 H -3.2151 2.0552 -1.4365 H 1 UNL111111 0.1708 90 H -1.9667 6.5478 -2.2765 H 1 UNL111111 0.1721 91 H -0.3571 8.4335 -2.0219 H 1 UNL111111 0.1631 92 H 1.9279 8.0171 -1.1849 H 1 UNL111111 0.1667 93 H 1.0183 3.7873 -0.8655 H 1 UNL111111 0.1724 94 H -4.5044 -1.6983 2.7490 H 1 UNL111111 0.3267 95 H -6.9142 -0.4825 1.2675 H 1 UNL111111 0.3109 96 H -5.9511 -3.5401 0.8528 H 1 UNL111111 0.1959 97 H -6.9967 -1.8314 3.2635 H 1 UNL111111 0.1579 98 H -7.9654 -3.0537 2.3800 H 1 UNL111111 0.1806 99 H -7.5710 0.1206 -0.8585 H 1 UNL111111 0.1660 100 H -8.3232 -1.1107 -1.8658 H 1 UNL111111 0.1880 101 H -10.7920 -1.4895 -1.7647 H 1 UNL111111 0.1767 102 H -11.1023 2.9965 0.4008 H 1 UNL111111 0.1770 103 H -8.9205 1.8030 0.2807 H 1 UNL111111 0.1529 104 H -14.4261 -1.7291 -2.3521 H 1 UNL111111 0.1520 105 H -12.7349 -1.8843 -2.9600 H 1 UNL111111 0.1355 106 H -13.1095 -2.2284 -1.2236 H 1 UNL111111 0.1407 107 H -14.0663 1.6351 -0.9663 H 1 UNL111111 0.3387 108 H -6.4383 -5.6876 1.7707 H 1 UNL111111 0.3123 109 H -5.8910 -6.1938 3.3048 H 1 UNL111111 0.3171 @BOND 1 23 22 1 2 105 59 1 3 44 36 2 4 104 59 1 5 77 19 1 6 90 38 1 7 59 62 1 8 59 106 1 9 91 39 1 10 26 25 2 11 24 22 1 12 38 39 ar 13 38 37 ar 14 100 52 1 15 22 25 1 16 22 21 1 17 62 55 1 18 101 54 1 19 39 40 ar 20 36 37 1 21 36 30 am 22 37 42 ar 23 19 21 ar 24 19 17 ar 25 89 35 1 26 54 55 ar 27 54 53 ar 28 28 25 1 29 28 80 1 30 40 92 1 31 40 41 ar 32 55 56 ar 33 25 27 1 34 75 17 1 35 21 20 ar 36 42 41 ar 37 42 93 1 38 67 7 1 39 66 6 1 40 41 45 1 41 72 12 1 42 107 63 1 43 84 33 1 44 17 16 ar 45 52 99 1 46 52 53 1 47 52 51 1 48 53 58 ar 49 71 11 1 50 56 63 1 51 56 57 ar 52 30 35 1 53 30 82 1 54 35 88 1 55 35 34 1 56 87 34 1 57 81 29 1 58 58 57 ar 59 58 103 1 60 7 6 ar 61 7 2 ar 62 6 5 ar 63 57 102 1 64 20 78 1 65 20 18 ar 66 43 32 2 67 11 12 1 68 11 1 am 69 12 13 1 70 12 15 1 71 33 34 1 72 33 85 1 73 33 31 1 74 61 51 2 75 16 18 ar 76 16 15 1 77 51 47 am 78 34 86 1 79 27 79 1 80 29 13 am 81 29 31 1 82 18 76 1 83 13 14 2 84 15 74 1 85 15 73 1 86 96 48 1 87 32 31 1 88 32 46 am 89 31 83 1 90 10 5 1 91 2 1 1 92 2 3 ar 93 5 4 ar 94 1 9 2 95 47 95 1 96 47 50 1 97 108 64 1 98 48 46 1 99 48 50 1 100 48 49 1 101 46 94 1 102 3 4 ar 103 3 65 1 104 50 98 1 105 50 97 1 106 4 8 1 107 64 49 am 108 64 109 1 109 49 60 2 110 68 8 1 111 8 70 1 112 8 69 1