@MOLECULE (4s)-1-[(2s)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-l-proline 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 S -1.7800 0.8745 -1.3148 S.3 1 UNL11111111 -0.0124 2 S 5.2697 1.3295 0.8827 S.3 1 UNL11111111 -0.1883 3 O 2.8842 -1.4647 0.7834 O.2 1 UNL11111111 -0.5246 4 O -1.0901 -2.4327 1.2026 O.3 1 UNL11111111 -0.5748 5 O 0.0915 -2.2422 -0.6806 O.2 1 UNL11111111 -0.4736 6 N 1.3604 0.1040 0.3317 N.am 1 UNL11111111 -0.5218 7 C 0.3460 -0.5793 1.1343 C.3 1 UNL11111111 0.0505 8 C -0.6696 1.3754 0.0768 C.3 1 UNL11111111 -0.1621 9 C -0.7794 0.4601 1.3043 C.3 1 UNL11111111 -0.2973 10 C 0.7909 1.2370 -0.4149 C.3 1 UNL11111111 -0.0569 11 C 2.5917 -0.4917 0.1188 C.2 1 UNL11111111 0.5920 12 C 3.5235 0.1065 -0.9271 C.3 1 UNL11111111 -0.1620 13 C -0.1808 -1.8108 0.4030 C.2 1 UNL11111111 0.6077 14 C 4.9569 0.0577 -0.4006 C.3 1 UNL11111111 -0.3099 15 C 3.3796 -0.7656 -2.1794 C.3 1 UNL11111111 -0.4469 16 C -3.3508 0.6118 -0.5314 C.ar 1 UNL11111111 -0.0926 17 C -3.8963 1.5450 0.3480 C.ar 1 UNL11111111 -0.1503 18 C -4.0469 -0.5521 -0.8544 C.ar 1 UNL11111111 -0.1292 19 C -5.1455 1.3042 0.9171 C.ar 1 UNL11111111 -0.1466 20 C -5.2999 -0.7820 -0.2883 C.ar 1 UNL11111111 -0.1444 21 C -5.8473 0.1422 0.5997 C.ar 1 UNL11111111 -0.1373 22 H 0.7897 -0.9079 2.1154 H 1 UNL11111111 0.1965 23 H -0.9018 2.4266 0.3433 H 1 UNL11111111 0.1575 24 H -1.7693 -0.0179 1.4290 H 1 UNL11111111 0.1799 25 H -0.6209 1.0410 2.2347 H 1 UNL11111111 0.1641 26 H 0.8761 1.0734 -1.5124 H 1 UNL11111111 0.1541 27 H 1.3697 2.1579 -0.1721 H 1 UNL11111111 0.1448 28 H 3.2391 1.1545 -1.1805 H 1 UNL11111111 0.1510 29 H 5.1583 -0.9289 0.0801 H 1 UNL11111111 0.1983 30 H 5.6856 0.1501 -1.2239 H 1 UNL11111111 0.1585 31 H 2.3382 -0.8031 -2.5295 H 1 UNL11111111 0.1646 32 H 3.9951 -0.3938 -3.0041 H 1 UNL11111111 0.1501 33 H 3.6768 -1.8061 -1.9795 H 1 UNL11111111 0.1711 34 H -1.4635 -3.2583 0.8101 H 1 UNL11111111 0.3570 35 H -3.3679 2.4651 0.5949 H 1 UNL11111111 0.1545 36 H -3.6254 -1.2901 -1.5408 H 1 UNL11111111 0.1691 37 H 5.4261 2.4062 0.1050 H 1 UNL11111111 0.1475 38 H -5.5748 2.0275 1.6082 H 1 UNL11111111 0.1528 39 H -5.8490 -1.6890 -0.5381 H 1 UNL11111111 0.1558 40 H -6.8233 -0.0427 1.0454 H 1 UNL11111111 0.1534 @BOND 1 37 2 1 2 23 8 1 3 35 17 1 4 27 10 1 5 38 19 1 6 28 12 1 7 26 10 1 8 17 19 ar 9 17 16 ar 10 8 10 1 11 8 1 1 12 8 9 1 13 10 6 1 14 1 16 1 15 2 14 1 16 19 21 ar 17 16 18 ar 18 30 14 1 19 25 9 1 20 32 15 1 21 12 14 1 22 12 15 1 23 12 11 1 24 14 29 1 25 9 24 1 26 9 7 1 27 6 11 am 28 6 7 1 29 21 40 1 30 21 20 ar 31 31 15 1 32 15 33 1 33 18 20 ar 34 18 36 1 35 11 3 2 36 20 39 1 37 7 22 1 38 7 13 1 39 13 5 2 40 13 4 1 41 4 34 1