@MOLECULE (1z,3s)-3-({n-[(benzyloxy)carbonyl]-l-phenylalanyl}amino)-6-[(diaminomethylene)amino]-1-diazonio-1-hexen-2-olate 64 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.5317 0.5865 1.8938 O.2 1 UNL1 -0.5434 2 O 4.0853 0.2203 -1.0775 O.2 1 UNL1 -0.4812 3 O -3.6218 0.5946 -0.0150 O.3 1 UNL1 -0.4137 4 O -2.1761 1.0186 -1.7309 O.2 1 UNL1 -0.5617 5 N 1.4934 0.2915 -0.1379 N.am 1 UNL1 -0.5760 6 N -1.6825 1.6262 0.4397 N.am 1 UNL1 -0.5761 7 N 1.1417 -4.8393 0.0137 N.pl3 1 UNL1 -0.5719 8 N 6.0875 -0.1106 0.7931 N.3 1 UNL1 0.3888 9 N 0.9653 -6.9600 -1.1764 N.pl3 1 UNL1 -0.6763 10 N -0.7846 -6.1303 0.1980 N.pl3 1 UNL1 -0.6246 11 N 7.1577 0.1840 0.5809 N.3 1 UNL1 -0.1231 12 C 2.4192 -0.7287 0.3546 C.3 1 UNL1 0.0081 13 C 2.1488 -2.0724 -0.3467 C.3 1 UNL1 -0.2866 14 C -0.3020 1.9767 0.1111 C.3 1 UNL1 0.0247 15 C 2.8984 -3.2167 0.3380 C.3 1 UNL1 -0.2599 16 C 0.0736 3.3311 0.7489 C.3 1 UNL1 -0.3085 17 C 0.6114 0.8932 0.7210 C.2 1 UNL1 0.5450 18 C 3.8377 -0.2661 0.0018 C.2 1 UNL1 0.4843 19 C 1.3962 3.7745 0.2047 C.ar 1 UNL1 -0.0053 20 C 2.5300 -4.5675 -0.3160 C.3 1 UNL1 -0.0727 21 C 1.4532 4.4780 -0.9999 C.ar 1 UNL1 -0.1672 22 C 2.5749 3.4553 0.8811 C.ar 1 UNL1 -0.1658 23 C -2.4575 1.0638 -0.5526 C.2 1 UNL1 0.7137 24 C 4.8565 -0.4508 1.0247 C.3 1 UNL1 -0.5325 25 C 2.6864 4.8458 -1.5324 C.ar 1 UNL1 -0.1363 26 C 3.8070 3.8178 0.3426 C.ar 1 UNL1 -0.1388 27 C 3.8643 4.5081 -0.8676 C.ar 1 UNL1 -0.1470 28 C -4.5391 0.0424 -0.9775 C.3 1 UNL1 -0.0211 29 C 0.5225 -5.9245 -0.3206 C.cat 1 UNL1 0.5089 30 C -5.8792 0.1654 -0.3207 C.ar 1 UNL1 -0.0420 31 C -6.2537 -0.7414 0.6717 C.ar 1 UNL1 -0.1299 32 C -6.7491 1.1894 -0.6977 C.ar 1 UNL1 -0.1367 33 C -7.5062 -0.6350 1.2733 C.ar 1 UNL1 -0.1548 34 C -8.0005 1.2932 -0.0941 C.ar 1 UNL1 -0.1533 35 C -8.3806 0.3802 0.8886 C.ar 1 UNL1 -0.1388 36 H 2.2885 -0.8440 1.4673 H 1 UNL1 0.1895 37 H 2.4088 -2.0141 -1.4203 H 1 UNL1 0.1532 38 H 1.0556 -2.2860 -0.3152 H 1 UNL1 0.1836 39 H -0.1859 2.0431 -1.0078 H 1 UNL1 0.1880 40 H 3.9903 -3.0649 0.2819 H 1 UNL1 0.1313 41 H 2.6318 -3.2554 1.4142 H 1 UNL1 0.1573 42 H -0.7201 4.0774 0.5338 H 1 UNL1 0.1723 43 H 0.0965 3.2444 1.8564 H 1 UNL1 0.1730 44 H 1.5930 0.5636 -1.1077 H 1 UNL1 0.3334 45 H 2.6818 -4.5075 -1.4179 H 1 UNL1 0.1323 46 H 3.2107 -5.3597 0.0669 H 1 UNL1 0.1164 47 H -1.9148 1.5056 1.4193 H 1 UNL1 0.3376 48 H 0.5359 4.7350 -1.5262 H 1 UNL1 0.1554 49 H 2.5318 2.9147 1.8257 H 1 UNL1 0.1589 50 H 4.5736 -0.8613 1.9925 H 1 UNL1 0.2236 51 H 2.7310 5.3942 -2.4712 H 1 UNL1 0.1482 52 H 4.7255 3.5594 0.8639 H 1 UNL1 0.1446 53 H 4.8272 4.7801 -1.2940 H 1 UNL1 0.1486 54 H -4.2276 -1.0062 -1.1442 H 1 UNL1 0.1433 55 H -4.4713 0.5909 -1.9380 H 1 UNL1 0.1570 56 H -5.5651 -1.5267 0.9799 H 1 UNL1 0.1563 57 H -6.4513 1.9090 -1.4586 H 1 UNL1 0.1549 58 H 1.9551 -7.0301 -1.3209 H 1 UNL1 0.2886 59 H 0.5236 -7.8578 -1.0833 H 1 UNL1 0.2933 60 H -1.1262 -5.3451 0.7422 H 1 UNL1 0.3003 61 H -1.4693 -6.4448 -0.4700 H 1 UNL1 0.2817 62 H -7.8010 -1.3448 2.0435 H 1 UNL1 0.1498 63 H -8.6817 2.0885 -0.3893 H 1 UNL1 0.1501 64 H -9.3592 0.4620 1.3573 H 1 UNL1 0.1487 @BOND 1 51 25 1 2 55 28 1 3 4 23 2 4 25 21 ar 5 25 27 ar 6 48 21 1 7 57 32 1 8 37 13 1 9 45 20 1 10 58 9 1 11 53 27 1 12 9 59 1 13 9 29 1 14 54 28 1 15 44 5 1 16 2 18 2 17 39 14 1 18 21 19 ar 19 28 30 1 20 28 3 1 21 27 26 ar 22 32 30 ar 23 32 34 ar 24 23 3 1 25 23 6 am 26 61 10 1 27 63 34 1 28 13 38 1 29 13 15 1 30 13 12 1 31 30 31 ar 32 29 7 2 33 29 10 1 34 20 7 1 35 20 46 1 36 20 15 1 37 5 12 1 38 5 17 am 39 34 35 ar 40 18 12 1 41 18 24 1 42 14 6 1 43 14 17 1 44 14 16 1 45 10 60 1 46 19 16 1 47 19 22 ar 48 40 15 1 49 15 41 1 50 26 52 1 51 26 22 ar 52 12 36 1 53 6 47 1 54 42 16 1 55 11 8 1 56 31 56 1 57 31 33 ar 58 17 1 2 59 16 43 1 60 8 24 1 61 22 49 1 62 35 33 ar 63 35 64 1 64 24 50 1 65 33 62 1