@MOLECULE 1-[(4-{[(1s)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-d-prolyl-beta-alanine 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7678 -3.4984 0.3939 C.3 0 UNK0 -0.2758 2 C -2.2854 -2.7189 -0.8521 C.3 0 UNK0 -0.0450 3 N -2.1271 -1.3160 -0.4048 N.3 0 UNK0 -0.8052 4 C -2.9185 -1.1001 0.8098 C.3 0 UNK0 0.0402 5 C -2.8224 -2.4639 1.5347 C.3 0 UNK0 -0.2663 6 C -4.4156 -0.7878 0.5588 C.2 0 UNK0 0.5258 7 O -5.2923 -1.5945 0.8051 O.2 0 UNK0 -0.5558 8 N -4.7213 0.4771 0.1271 N.am 0 UNK0 -0.5983 9 S -1.7397 -0.0661 -1.5355 S.O2 0 UNK0 2.3675 10 C 0.0122 -0.0211 -1.4199 C.ar 0 UNK0 -0.3378 11 O -2.1133 -0.5112 -2.8513 O.2 0 UNK0 -0.8841 12 O -2.2722 1.1562 -0.9544 O.2 0 UNK0 -0.9536 13 C 0.7850 -0.7918 -2.2861 C.ar 0 UNK0 -0.0904 14 C 2.1688 -0.8258 -2.1283 C.ar 0 UNK0 -0.1172 15 C 2.7629 -0.0877 -1.1038 C.ar 0 UNK0 -0.0838 16 C 1.9954 0.7225 -0.2700 C.ar 0 UNK0 -0.1551 17 C 0.6113 0.7559 -0.4311 C.ar 0 UNK0 -0.0746 18 C 4.2390 -0.1951 -0.9536 C.2 0 UNK0 0.5666 19 N 4.7087 -0.3549 0.3385 N.am 1 GLU1 -0.5844 20 CA 6.1439 -0.4583 0.5755 C.3 1 GLU1 0.0320 21 CB 6.7386 0.8228 1.1972 C.3 1 GLU1 -0.2897 22 CG 6.5987 2.0188 0.2570 C.3 1 GLU1 -0.3415 23 CD 5.3036 2.7322 0.4773 C.2 1 GLU1 0.6682 24 O 5.0033 -0.2215 -1.8985 O.2 0 UNK0 -0.5224 25 C 6.3739 -1.6135 1.5481 C.2 1 GLU1 0.6028 26 O 7.1247 -2.5396 1.4248 O.2 1 GLU1 -0.4774 27 OXT 5.6078 -1.4577 2.6554 O.3 1 GLU1 -0.5599 28 OE1 5.3013 3.9151 -0.1835 O.3 1 GLU1 -0.5548 29 OE2 4.3439 2.3895 1.1218 O.2 1 GLU1 -0.5539 30 C -6.1215 0.8359 -0.1031 C.3 0 UNK0 -0.0365 31 C -6.8381 1.0346 1.2482 C.3 0 UNK0 -0.3837 32 C -8.2235 1.5307 1.0280 C.2 0 UNK0 0.6534 33 O -8.8735 1.6545 2.2169 O.3 0 UNK0 -0.5678 34 O -8.7746 1.8143 -0.0029 O.2 0 UNK0 -0.5125 35 H -2.0979 -4.3348 0.6373 H 0 UNK0 0.1378 36 H -3.7714 -3.9280 0.2199 H 0 UNK0 0.1569 37 H -1.3038 -3.0938 -1.2097 H 0 UNK0 0.1312 38 H -3.0127 -2.8122 -1.6878 H 0 UNK0 0.1425 39 H -2.4700 -0.2733 1.4148 H 0 UNK0 0.1551 40 H -1.9144 -2.5072 2.1573 H 0 UNK0 0.1408 41 H -3.6842 -2.6400 2.2015 H 0 UNK0 0.1649 42 H -4.0027 1.1436 -0.1567 H 0 UNK0 0.3590 43 H 0.3248 -1.3694 -3.0965 H 0 UNK0 0.1785 44 H 2.7906 -1.4221 -2.8003 H 0 UNK0 0.1755 45 H 2.4635 1.3348 0.5046 H 0 UNK0 0.1794 46 H 0.0142 1.3988 0.2264 H 0 UNK0 0.1781 47 H 4.1309 -0.1420 1.1458 H 1 GLU1 0.3373 48 HA 6.6729 -0.7038 -0.3965 H 1 GLU1 0.2067 49 HB1 6.2456 1.0342 2.1727 H 1 GLU1 0.1794 50 HB2 7.8084 0.6515 1.4356 H 1 GLU1 0.1621 51 HG1 7.4475 2.7278 0.3841 H 1 GLU1 0.1876 52 HG2 6.6616 1.6994 -0.8143 H 1 GLU1 0.2072 53 HXT 5.6992 -2.1929 3.3122 H 1 GLU1 0.3600 54 HE1 4.4592 4.4271 -0.0905 H 1 GLU1 0.3600 55 H -6.6377 0.0328 -0.6849 H 0 UNK0 0.1641 56 H -6.1695 1.7643 -0.7164 H 0 UNK0 0.1548 57 H -6.2713 1.7297 1.9027 H 0 UNK0 0.1864 58 H -6.8556 0.0669 1.8089 H 0 UNK0 0.2104 59 H -9.8052 1.9702 2.1275 H 0 UNK0 0.3553 @BOND 1 1 2 1 2 1 5 1 3 1 35 1 4 1 36 1 5 2 3 1 6 2 37 1 7 2 38 1 8 3 4 1 9 3 9 1 10 4 5 1 11 4 6 1 12 4 39 1 13 5 40 1 14 5 41 1 15 6 7 2 16 6 8 am 17 8 30 1 18 8 42 1 19 9 10 1 20 9 11 2 21 9 12 2 22 10 13 ar 23 10 17 ar 24 13 14 ar 25 13 43 1 26 14 15 ar 27 14 44 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 45 1 32 17 46 1 33 18 19 am 34 18 24 2 35 19 20 1 36 19 47 1 37 20 21 1 38 20 25 1 39 20 48 1 40 21 22 1 41 21 49 1 42 21 50 1 43 22 23 1 44 22 51 1 45 22 52 1 46 23 28 1 47 23 29 2 48 25 26 2 49 25 27 1 50 27 53 1 51 28 54 1 52 30 31 1 53 30 55 1 54 30 56 1 55 31 32 1 56 31 57 1 57 31 58 1 58 32 33 1 59 32 34 2 60 33 59 1