@MOLECULE o-[2-(9h-carbazol-9-yl)ethyl]-n-[2-(4-fluorobenzoyl)phenyl]tyrosine 72 77 0 0 0 SMALL USER_CHARGES @ATOM 1 F 5.5860 -3.9746 -0.0030 F 1 UNL111 -0.1747 2 O -3.3630 -1.4643 -2.3008 O.3 1 UNL111 -0.3378 3 O -2.4771 4.3984 0.8166 O.3 1 UNL111 -0.5660 4 OXT -1.4792 2.8648 2.0982 O.2 1 UNL111 -0.4604 5 O 1.6234 0.5617 1.5326 O.2 1 UNL111 -0.4880 6 N -3.1323 -2.7583 0.1981 N.ar 1 UNL111 -0.3527 7 N 0.7571 2.8458 0.4809 N.pl3 1 UNL111 -0.5092 8 C -3.1743 -1.6464 1.0716 C.ar 1 UNL111 0.1509 9 C -1.7751 -3.0100 -0.1042 C.ar 1 UNL111 0.1681 10 C -1.8378 -1.2815 1.4314 C.ar 1 UNL111 -0.0865 11 C -0.9512 -2.1609 0.7019 C.ar 1 UNL111 -0.0903 12 C -4.2054 -3.0655 -0.7320 C.3 1 UNL111 -0.1000 13 C -4.5598 -1.8807 -1.6598 C.3 1 UNL111 -0.0818 14 C -4.2755 -0.9803 1.6009 C.ar 1 UNL111 -0.2439 15 C -1.2181 -3.9555 -0.9622 C.ar 1 UNL111 -0.2342 16 C 0.4269 -2.2966 0.6655 C.ar 1 UNL111 -0.0877 17 C -1.6171 -0.2333 2.3109 C.ar 1 UNL111 -0.0820 18 C 0.1703 -4.0537 -0.9952 C.ar 1 UNL111 -0.1021 19 C -4.0251 0.0685 2.4830 C.ar 1 UNL111 -0.1104 20 CA -0.3361 3.7375 0.1033 C.3 1 UNL111 0.0215 21 C 0.9807 -3.2441 -0.1924 C.ar 1 UNL111 -0.2123 22 C -2.7220 0.4382 2.8315 C.ar 1 UNL111 -0.1841 23 C -0.8702 3.4747 -1.3231 C.3 1 UNL111 -0.2984 24 C -1.5408 2.1462 -1.4776 C.ar 1 UNL111 -0.0648 25 C -2.8290 -0.2640 -1.9266 C.ar 1 UNL111 0.2451 26 C -0.7963 1.0059 -1.7987 C.ar 1 UNL111 -0.1005 27 C -2.9273 2.0592 -1.3503 C.ar 1 UNL111 -0.1041 28 C -1.4322 -0.2068 -2.0244 C.ar 1 UNL111 -0.2209 29 C -3.5853 0.8546 -1.5776 C.ar 1 UNL111 -0.2696 30 C 1.9835 2.9089 -0.1251 C.ar 1 UNL111 0.3456 31 C -1.4491 3.5653 1.1269 C.2 1 UNL111 0.6151 32 C 2.9159 1.8483 0.0436 C.ar 1 UNL111 -0.3402 33 C 2.3698 4.0420 -0.8943 C.ar 1 UNL111 -0.3401 34 C 4.2091 1.9904 -0.4805 C.ar 1 UNL111 -0.0076 35 C 2.5639 0.6244 0.7640 C.2 1 UNL111 0.5086 36 C 3.6442 4.1323 -1.4126 C.ar 1 UNL111 -0.0085 37 C 4.5809 3.1099 -1.2008 C.ar 1 UNL111 -0.2905 38 C 3.3871 -0.5959 0.5412 C.ar 1 UNL111 -0.1742 39 C 3.6357 -1.0531 -0.7540 C.ar 1 UNL111 -0.0631 40 C 3.8564 -1.2972 1.6534 C.ar 1 UNL111 -0.0504 41 C 4.3853 -2.2095 -0.9518 C.ar 1 UNL111 -0.2412 42 C 4.6147 -2.4517 1.4788 C.ar 1 UNL111 -0.2404 43 C 4.8647 -2.8784 0.1748 C.ar 1 UNL111 0.2219 44 H -5.1090 -3.3641 -0.1485 H 1 UNL111 0.1546 45 H -3.9098 -3.9491 -1.3456 H 1 UNL111 0.1617 46 H -5.0584 -1.0720 -1.1018 H 1 UNL111 0.1404 47 H -5.2069 -2.2039 -2.4961 H 1 UNL111 0.1462 48 H -5.2872 -1.2676 1.3464 H 1 UNL111 0.1513 49 H -1.8373 -4.5906 -1.5838 H 1 UNL111 0.1556 50 H 1.0554 -1.6692 1.2996 H 1 UNL111 0.1762 51 H -0.6009 0.0622 2.5778 H 1 UNL111 0.1761 52 HA 0.0172 4.8095 0.1682 H 1 UNL111 0.1714 53 H -0.0316 3.5630 -2.0477 H 1 UNL111 0.1641 54 H -1.5731 4.2946 -1.5924 H 1 UNL111 0.1681 55 H 0.6363 -4.7798 -1.6597 H 1 UNL111 0.1431 56 H -4.8640 0.6130 2.9117 H 1 UNL111 0.1406 57 H -2.5641 1.2707 3.5159 H 1 UNL111 0.1621 58 H 2.0609 -3.3598 -0.2367 H 1 UNL111 0.1495 59 H 0.5019 2.0004 1.0139 H 1 UNL111 0.3684 60 H 0.2894 1.0669 -1.8710 H 1 UNL111 0.1563 61 H -3.5046 2.9432 -1.0784 H 1 UNL111 0.1544 62 H -0.8702 -1.1092 -2.2617 H 1 UNL111 0.1815 63 H -4.6657 0.8019 -1.4931 H 1 UNL111 0.1603 64 H 1.6696 4.8541 -1.0572 H 1 UNL111 0.1595 65 H 4.9447 1.1980 -0.3117 H 1 UNL111 0.1530 66 H 3.9358 5.0097 -1.9918 H 1 UNL111 0.1404 67 H 5.5852 3.2038 -1.6000 H 1 UNL111 0.1571 68 H -3.2408 4.3250 1.4419 H 1 UNL111 0.3596 69 H 3.2350 -0.5102 -1.6131 H 1 UNL111 0.1670 70 H 3.6196 -0.9419 2.6600 H 1 UNL111 0.1722 71 H 4.5853 -2.5790 -1.9552 H 1 UNL111 0.1750 72 H 4.9907 -3.0068 2.3358 H 1 UNL111 0.1761 @BOND 1 47 13 1 2 2 25 1 3 2 13 1 4 62 28 1 5 53 23 1 6 28 25 ar 7 28 26 ar 8 66 36 1 9 71 41 1 10 25 29 ar 11 60 26 1 12 26 24 ar 13 13 46 1 14 13 12 1 15 55 18 1 16 69 39 1 17 67 37 1 18 54 23 1 19 49 15 1 20 29 63 1 21 29 27 ar 22 24 27 ar 23 24 23 1 24 36 37 ar 25 36 33 ar 26 27 61 1 27 45 12 1 28 23 20 1 29 37 34 ar 30 64 33 1 31 18 15 ar 32 18 21 ar 33 15 9 ar 34 41 39 ar 35 41 43 ar 36 33 30 ar 37 39 38 ar 38 12 44 1 39 12 6 1 40 34 65 1 41 34 32 ar 42 58 21 1 43 21 16 ar 44 30 32 ar 45 30 7 1 46 9 6 ar 47 9 11 ar 48 1 43 1 49 32 35 1 50 20 52 1 51 20 7 1 52 20 31 1 53 43 42 ar 54 6 8 ar 55 7 59 1 56 38 35 1 57 38 40 ar 58 16 11 ar 59 16 50 1 60 11 10 ar 61 35 5 2 62 3 31 1 63 3 68 1 64 8 10 ar 65 8 14 ar 66 31 4 2 67 48 14 1 68 10 17 ar 69 42 40 ar 70 42 72 1 71 14 19 ar 72 40 70 1 73 17 51 1 74 17 22 ar 75 19 22 ar 76 19 56 1 77 22 57 1