@MOLECULE l-gamma-glutamyl-s-[(9s,10s)-10-hydroxy-9,10-dihydro-9-phenanthrenyl]-l-cysteinylglycine 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.3040 2.0016 -0.5363 C.2 1 UNK1111111111 0.5744 2 N -6.8028 0.7389 1.5265 N.3 1 UNK1111111111 -0.6259 3 C -0.8503 -2.7263 0.4391 C.2 1 UNK1111111111 0.5443 4 N -1.8179 -0.5464 0.8585 N.am 1 UNK1111111111 -0.6096 5 O -0.9703 -3.2448 1.5281 O.2 1 UNK1111111111 -0.5281 6 C 0.4533 -5.4854 -0.8574 C.2 2 GLY2222222222 0.6135 7 N -0.8944 -3.4650 -0.7240 N.am 2 GLY2222222222 -0.5669 8 O 4.2331 2.7343 2.3027 O.3 1 UNK1111111111 -0.5347 9 O -8.3828 1.4953 -0.6913 O.2 1 UNK1111111111 -0.5100 10 O -6.8852 3.0341 -1.3028 O.3 1 UNK1111111111 -0.5536 11 OXT 1.4694 -4.9178 -1.1476 O.2 2 GLY2222222222 -0.4870 12 O 0.4143 -6.8304 -0.6823 O.3 2 GLY2222222222 -0.5675 13 C -6.2490 1.6343 0.5036 C.3 1 UNK1111111111 -0.0056 14 C -0.6563 -1.2009 0.2715 C.3 1 UNK1111111111 0.0358 15 CA -0.9350 -4.9162 -0.6496 C.3 2 GLY2222222222 -0.1354 16 C 2.6468 1.0794 1.6001 C.3 1 UNK1111111111 -0.2340 17 C 3.0435 2.5701 1.5633 C.3 1 UNK1111111111 0.1508 18 C -5.0706 0.9625 -0.2257 C.3 1 UNK1111111111 -0.2554 19 C 0.6329 -0.8578 1.0224 C.3 1 UNK1111111111 -0.3627 20 C 3.5829 0.2635 0.7787 C.ar 1 UNK1111111111 -0.0189 21 C 3.2391 3.0414 0.1474 C.ar 1 UNK1111111111 -0.0826 22 C -2.8095 -0.0290 0.0388 C.2 1 UNK1111111111 0.5991 23 C 4.8062 -1.7897 0.4212 C.ar 1 UNK1111111111 -0.1270 24 C 3.0729 4.7796 -1.5157 C.ar 1 UNK1111111111 -0.1504 25 O -2.7236 -0.1362 -1.1669 O.2 1 UNK1111111111 -0.5386 26 C 5.3503 -1.2619 -0.7473 C.ar 1 UNK1111111111 -0.1433 27 C 3.5481 3.8960 -2.4819 C.ar 1 UNK1111111111 -0.1322 28 C -3.9368 0.6680 0.7578 C.3 1 UNK1111111111 -0.3480 29 S 0.9347 0.9492 0.9130 S.3 1 UNK1111111111 0.0057 30 C 3.9310 -1.0242 1.1876 C.ar 1 UNK1111111111 -0.1716 31 C 2.9146 4.3491 -0.1994 C.ar 1 UNK1111111111 -0.1247 32 C 4.1218 0.7968 -0.4052 C.ar 1 UNK1111111111 -0.0301 33 C 3.7520 2.1554 -0.8123 C.ar 1 UNK1111111111 -0.0020 34 C 5.0143 0.0267 -1.1547 C.ar 1 UNK1111111111 -0.1449 35 C 3.8846 2.5896 -2.1339 C.ar 1 UNK1111111111 -0.1547 36 H -7.5654 1.1619 2.0340 H 1 UNK1111111111 0.2605 37 H -7.1213 -0.1374 1.1370 H 1 UNK1111111111 0.2651 38 H -1.8865 -0.5500 1.8640 H 1 UNK1111111111 0.3247 39 H -0.7419 -3.0513 -1.6317 H 2 GLY2222222222 0.3271 40 H 4.9924 2.3102 1.8476 H 1 UNK1111111111 0.3229 41 H -7.5299 3.3022 -2.0050 H 1 UNK1111111111 0.3585 42 H 1.2900 -7.2758 -0.7920 H 2 GLY2222222222 0.3600 43 H -5.8952 2.5745 1.0114 H 1 UNK1111111111 0.1767 44 H -0.5774 -0.9153 -0.8189 H 1 UNK1111111111 0.1952 45 HA1 -1.6367 -5.3299 -1.4142 H 2 GLY2222222222 0.1799 46 HA2 -1.3313 -5.2513 0.3498 H 2 GLY2222222222 0.2121 47 H 2.6401 0.7460 2.6666 H 1 UNK1111111111 0.1808 48 H 2.3297 3.2082 2.1404 H 1 UNK1111111111 0.1619 49 H -5.3934 0.0262 -0.7252 H 1 UNK1111111111 0.1626 50 H -4.7037 1.6184 -1.0457 H 1 UNK1111111111 0.1762 51 H 0.5726 -1.1731 2.0829 H 1 UNK1111111111 0.1784 52 H 1.4866 -1.4134 0.5800 H 1 UNK1111111111 0.1829 53 H 5.0650 -2.7996 0.7368 H 1 UNK1111111111 0.1556 54 H 2.8193 5.8018 -1.7877 H 1 UNK1111111111 0.1497 55 H 6.0391 -1.8571 -1.3446 H 1 UNK1111111111 0.1547 56 H 3.6556 4.2250 -3.5141 H 1 UNK1111111111 0.1499 57 H -3.5632 1.6079 1.2166 H 1 UNK1111111111 0.1735 58 H -4.3220 0.0545 1.6035 H 1 UNK1111111111 0.1887 59 H 3.5264 -1.4340 2.1122 H 1 UNK1111111111 0.1565 60 H 2.5359 5.0368 0.5559 H 1 UNK1111111111 0.1558 61 H 5.4593 0.4344 -2.0617 H 1 UNK1111111111 0.1562 62 H 4.2412 1.9053 -2.9023 H 1 UNK1111111111 0.1556 @BOND 1 1 13 1 2 1 10 1 3 2 13 1 4 2 36 1 5 2 37 1 6 3 7 am 7 3 5 2 8 4 14 1 9 4 38 1 10 6 12 1 11 7 15 1 12 7 39 1 13 8 17 1 14 8 40 1 15 9 1 2 16 10 41 1 17 11 6 2 18 12 42 1 19 13 18 1 20 13 43 1 21 14 3 1 22 14 19 1 23 14 44 1 24 15 6 1 25 15 45 1 26 15 46 1 27 16 29 1 28 16 17 1 29 16 47 1 30 17 21 1 31 17 48 1 32 18 28 1 33 18 49 1 34 18 50 1 35 19 51 1 36 19 52 1 37 20 16 1 38 20 32 ar 39 21 31 ar 40 22 4 am 41 23 30 ar 42 23 26 ar 43 23 53 1 44 24 54 1 45 25 22 2 46 26 34 ar 47 26 55 1 48 27 24 ar 49 27 56 1 50 28 22 1 51 28 57 1 52 28 58 1 53 29 19 1 54 30 20 ar 55 30 59 1 56 31 24 ar 57 31 60 1 58 32 33 1 59 33 21 ar 60 33 35 ar 61 34 32 ar 62 34 61 1 63 35 27 ar 64 35 62 1