@MOLECULE (1z,3s)-3-({n-[(benzyloxy)carbonyl]-l-phenylalanyl}amino)-1-diazonio-1-buten-2-olate 51 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.5682 1.1997 1.3988 O.2 1 UNL1 -0.5412 2 O 3.5951 0.1637 -0.2883 O.3 1 UNL1 -0.4218 3 O 2.2017 -0.5334 -1.9594 O.2 1 UNL1 -0.5614 4 O -4.3727 0.7945 -1.3500 O.2 1 UNL1 -0.4822 5 N 1.4636 -0.2829 0.2136 N.am 1 UNL1 -0.5807 6 N -1.7809 1.0207 -0.5106 N.am 1 UNL1 -0.5805 7 N -6.3554 1.1957 0.5207 N.3 1 UNL1 0.3911 8 N -7.3783 0.7304 0.4066 N.3 1 UNL1 -0.1129 9 C 0.0702 -0.5673 -0.1154 C.3 1 UNL1 0.0273 10 C -0.4038 -1.8135 0.6680 C.3 1 UNL1 -0.3085 11 C -0.7802 0.6338 0.3455 C.2 1 UNL1 0.5503 12 C -1.8686 -2.0423 0.4630 C.ar 1 UNL1 -0.0043 13 C -2.7544 2.0346 -0.1012 C.3 1 UNL1 0.0284 14 C -2.3453 -2.4725 -0.7770 C.ar 1 UNL1 -0.1750 15 C -2.7634 -1.8142 1.5103 C.ar 1 UNL1 -0.1646 16 C -2.6170 3.3007 -0.9518 C.3 1 UNL1 -0.4576 17 C 2.3924 -0.2371 -0.7997 C.2 1 UNL1 0.7200 18 C -4.1512 1.4474 -0.3551 C.2 1 UNL1 0.4788 19 C -3.7116 -2.6622 -0.9689 C.ar 1 UNL1 -0.1226 20 C -4.1283 -2.0137 1.3175 C.ar 1 UNL1 -0.1488 21 C -4.6043 -2.4341 0.0773 C.ar 1 UNL1 -0.1548 22 C 4.6827 0.1201 -1.2291 C.3 1 UNL1 -0.0175 23 C 5.9144 0.1829 -0.3806 C.ar 1 UNL1 -0.0341 24 C -5.1709 1.7158 0.6436 C.3 1 UNL1 -0.5312 25 C 5.9487 1.0191 0.7358 C.ar 1 UNL1 -0.1310 26 C 7.0260 -0.5933 -0.7116 C.ar 1 UNL1 -0.1584 27 C 7.0959 1.0743 1.5248 C.ar 1 UNL1 -0.1479 28 C 8.1732 -0.5293 0.0762 C.ar 1 UNL1 -0.1450 29 C 8.2081 0.3021 1.1950 C.ar 1 UNL1 -0.1490 30 H -0.0338 -0.7490 -1.2216 H 1 UNL1 0.1858 31 H -0.1606 -1.6945 1.7456 H 1 UNL1 0.1703 32 H 0.1825 -2.6983 0.3377 H 1 UNL1 0.1751 33 H -2.6032 2.2806 0.9867 H 1 UNL1 0.1840 34 H 1.6601 0.0874 1.1372 H 1 UNL1 0.3430 35 H -1.9984 0.5164 -1.3632 H 1 UNL1 0.3339 36 H -1.6513 -2.6637 -1.5937 H 1 UNL1 0.1575 37 H -2.3971 -1.4735 2.4774 H 1 UNL1 0.1575 38 H -3.3553 4.0578 -0.6666 H 1 UNL1 0.1532 39 H -1.6193 3.7441 -0.8279 H 1 UNL1 0.1690 40 H -2.7473 3.0885 -2.0215 H 1 UNL1 0.1655 41 H -4.0850 -2.9851 -1.9395 H 1 UNL1 0.1531 42 H -4.8212 -1.8432 2.1382 H 1 UNL1 0.1456 43 H -5.6705 -2.5857 -0.0754 H 1 UNL1 0.1496 44 H 4.6147 -0.8019 -1.8386 H 1 UNL1 0.1541 45 H 4.5790 1.0003 -1.8935 H 1 UNL1 0.1493 46 H -4.9321 2.3383 1.5037 H 1 UNL1 0.2238 47 H 5.0774 1.6220 0.9920 H 1 UNL1 0.1644 48 H 7.0005 -1.2486 -1.5798 H 1 UNL1 0.1527 49 H 7.1226 1.7228 2.3983 H 1 UNL1 0.1502 50 H 9.0423 -1.1315 -0.1803 H 1 UNL1 0.1489 51 H 9.1039 0.3473 1.8107 H 1 UNL1 0.1487 @BOND 1 40 16 1 2 3 17 2 3 41 19 1 4 45 22 1 5 44 22 1 6 36 14 1 7 48 26 1 8 35 6 1 9 4 18 2 10 22 23 1 11 22 2 1 12 30 9 1 13 19 14 ar 14 19 21 ar 15 16 39 1 16 16 38 1 17 16 13 1 18 17 2 1 19 17 5 am 20 14 12 ar 21 26 23 ar 22 26 28 ar 23 6 13 1 24 6 11 am 25 23 25 ar 26 18 13 1 27 18 24 1 28 50 28 1 29 9 5 1 30 9 11 1 31 9 10 1 32 13 33 1 33 43 21 1 34 28 29 ar 35 21 20 ar 36 5 34 1 37 32 10 1 38 11 1 2 39 8 7 1 40 12 10 1 41 12 15 ar 42 7 24 1 43 24 46 1 44 10 31 1 45 25 47 1 46 25 27 ar 47 29 27 ar 48 29 51 1 49 20 15 ar 50 20 42 1 51 15 37 1 52 27 49 1