@MOLECULE n-{[4-(2-butyn-1-yloxy)phenyl]sulfonyl}-5-methyl-d-tryptophan 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1692 2.2126 0.8332 C.ar 1 UNL1111111111 -0.2227 2 C 0.8494 2.0923 1.2874 C.ar 1 UNL1111111111 0.0853 3 C -0.2599 2.0410 0.3854 C.ar 1 UNL1111111111 -0.0660 4 C -0.0244 2.0986 -0.9914 C.ar 1 UNL1111111111 -0.1486 5 C 1.2811 2.1944 -1.4413 C.ar 1 UNL1111111111 -0.0033 6 C 2.3653 2.2562 -0.5327 C.ar 1 UNL1111111111 -0.1397 7 S -2.4174 -2.1256 0.0983 S.O2 1 UNL1111111111 2.3702 8 C -0.6972 -1.8529 0.0237 C.ar 1 UNL1111111111 -0.4698 9 C -0.0663 -1.7680 -1.2242 C.ar 1 UNL1111111111 0.0035 10 C 1.2970 -1.5463 -1.3050 C.ar 1 UNL1111111111 -0.2831 11 C 2.0321 -1.3993 -0.1130 C.ar 1 UNL1111111111 0.3085 12 C 1.4183 -1.4817 1.1394 C.ar 1 UNL1111111111 -0.3442 13 C 0.0452 -1.7104 1.1940 C.ar 1 UNL1111111111 0.0344 14 O 3.3486 -1.2003 -0.3376 O.3 1 UNL1111111111 -0.3181 15 C 4.1771 -0.9144 0.8076 C.3 1 UNL1111111111 -0.0006 16 C 5.5015 -0.7721 0.2771 C.1 1 UNL1111111111 -0.1697 17 C 6.6166 -0.6604 -0.1845 C.1 1 UNL1111111111 -0.0004 18 C 7.9361 -0.5300 -0.7128 C.3 1 UNL1111111111 -0.4120 19 O -2.9073 -2.2565 -1.2546 O.2 1 UNL1111111111 -0.9215 20 O -2.7452 -3.0875 1.1235 O.2 1 UNL1111111111 -0.8958 21 N 0.3516 1.9995 2.5875 N.ar 1 UNL1111111111 -0.3874 22 C -1.0412 1.8901 2.5173 C.ar 1 UNL1111111111 -0.0368 23 C -1.4452 1.9185 1.1919 C.ar 1 UNL1111111111 -0.0896 24 C -2.8326 1.8494 0.6927 C.3 1 UNL1111111111 -0.2651 25 C -3.0609 0.5541 -0.1314 C.3 1 UNL1111111111 0.0647 26 C -4.4334 0.6947 -0.7946 C.2 1 UNL1111111111 0.5958 27 N -3.0280 -0.6148 0.7290 N.3 1 UNL1111111111 -0.8657 28 O -4.3064 1.3264 -1.9873 O.3 1 UNL1111111111 -0.5659 29 O -5.5047 0.3633 -0.3670 O.2 1 UNL1111111111 -0.5072 30 C 1.5757 2.2345 -2.9036 C.3 1 UNL1111111111 -0.4455 31 H 2.9974 2.2776 1.5294 H 1 UNL1111111111 0.1558 32 H -0.8603 2.0714 -1.6871 H 1 UNL1111111111 0.1622 33 H 3.3761 2.3378 -0.9321 H 1 UNL1111111111 0.1585 34 H -0.6450 -1.8786 -2.1522 H 1 UNL1111111111 0.1785 35 H 1.8084 -1.4748 -2.2609 H 1 UNL1111111111 0.1738 36 H 1.9804 -1.3673 2.0573 H 1 UNL1111111111 0.1605 37 H -0.4367 -1.7771 2.1762 H 1 UNL1111111111 0.1615 38 H 3.8049 0.0226 1.2806 H 1 UNL1111111111 0.1499 39 H 4.1023 -1.7595 1.5269 H 1 UNL1111111111 0.1491 40 H 8.7035 -0.5239 0.0840 H 1 UNL1111111111 0.1720 41 H 8.1907 -1.3641 -1.3949 H 1 UNL1111111111 0.1751 42 H 8.0626 0.4056 -1.2895 H 1 UNL1111111111 0.1726 43 H -1.6334 1.7970 3.4074 H 1 UNL1111111111 0.1648 44 H -3.5603 1.8997 1.5297 H 1 UNL1111111111 0.1589 45 H -3.0455 2.7339 0.0499 H 1 UNL1111111111 0.1635 46 H -2.2659 0.4877 -0.9286 H 1 UNL1111111111 0.1829 47 H -3.8001 -0.6671 1.3906 H 1 UNL1111111111 0.3196 48 H -5.1526 1.4144 -2.4881 H 1 UNL1111111111 0.3551 49 H 2.0742 3.1739 -3.1838 H 1 UNL1111111111 0.1583 50 H 2.2422 1.4096 -3.1972 H 1 UNL1111111111 0.1586 51 H 0.6707 2.1524 -3.5200 H 1 UNL1111111111 0.1550 52 H 0.8926 2.0304 3.4167 H 1 UNL1111111111 0.3101 @BOND 1 1 2 ar 2 1 31 1 3 2 21 ar 4 3 2 ar 5 3 23 ar 6 4 3 ar 7 4 32 1 8 5 4 ar 9 5 6 ar 10 6 1 ar 11 6 33 1 12 7 8 1 13 7 19 2 14 8 13 ar 15 9 8 ar 16 9 10 ar 17 9 34 1 18 10 11 ar 19 10 35 1 20 11 14 1 21 11 12 ar 22 12 36 1 23 13 12 ar 24 13 37 1 25 14 15 1 26 15 16 1 27 15 38 1 28 15 39 1 29 16 17 3 30 17 18 1 31 18 40 1 32 18 41 1 33 18 42 1 34 20 7 2 35 21 52 1 36 22 21 ar 37 22 43 1 38 23 22 ar 39 24 23 1 40 24 25 1 41 24 44 1 42 24 45 1 43 25 26 1 44 25 27 1 45 25 46 1 46 26 28 1 47 27 7 1 48 27 47 1 49 28 48 1 50 29 26 2 51 30 5 1 52 30 49 1 53 30 50 1 54 30 51 1