@MOLECULE (z)-2-diazonio-1-({(2s)-1-oxo-3-phenyl-1-[(3-phenylpropyl)amino]-2-propanyl}amino)ethenolate 48 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.2860 -3.0806 -0.8667 O.2 1 UNL1 -0.5301 2 O -0.6720 1.9456 -2.6190 O.2 1 UNL1 -0.5443 3 N 0.3824 -1.5690 -0.6494 N.am 1 UNL1 -0.5903 4 N -1.7053 0.2036 -1.6742 N.am 1 UNL1 -0.6041 5 N 0.5038 2.7187 -0.2646 N.3 1 UNL1 0.3958 6 N 1.2594 3.5569 -0.2335 N.3 1 UNL1 -0.1026 7 C -1.9403 -0.7488 -0.5959 C.3 1 UNL1 0.0232 8 C -3.3887 -1.2760 -0.6361 C.3 1 UNL1 -0.3052 9 C 2.8117 -1.9567 -0.6416 C.3 1 UNL1 -0.2889 10 C 1.4260 -2.5967 -0.7849 C.3 1 UNL1 -0.0555 11 C 3.0673 -1.4767 0.7960 C.3 1 UNL1 -0.2876 12 C -0.9386 -1.9258 -0.7407 C.2 1 UNL1 0.5338 13 C -4.2433 -0.4782 0.2999 C.ar 1 UNL1 0.0047 14 C 4.2362 -0.5405 0.8133 C.ar 1 UNL1 0.0143 15 C -4.5382 -0.9777 1.5699 C.ar 1 UNL1 -0.1714 16 C -4.7276 0.7740 -0.0841 C.ar 1 UNL1 -0.1606 17 C 5.5139 -1.0146 1.1134 C.ar 1 UNL1 -0.1819 18 C 4.0511 0.8103 0.5086 C.ar 1 UNL1 -0.1847 19 C -0.8981 1.3240 -1.5942 C.2 1 UNL1 0.6326 20 C -5.3146 -0.2282 2.4507 C.ar 1 UNL1 -0.1430 21 C -5.5031 1.5210 0.7990 C.ar 1 UNL1 -0.1417 22 C -5.7977 1.0216 2.0668 C.ar 1 UNL1 -0.1612 23 C 6.6001 -0.1421 1.1055 C.ar 1 UNL1 -0.1312 24 C 5.1387 1.6797 0.5011 C.ar 1 UNL1 -0.1273 25 C 6.4152 1.2045 0.7982 C.ar 1 UNL1 -0.1658 26 C -0.3401 1.7314 -0.3031 C.3 1 UNL1 -0.5458 27 H -1.7623 -0.2683 0.4056 H 1 UNL1 0.1651 28 H -3.7958 -1.2527 -1.6676 H 1 UNL1 0.1668 29 H -3.4048 -2.3597 -0.3692 H 1 UNL1 0.1913 30 H 3.5905 -2.6871 -0.9370 H 1 UNL1 0.1540 31 H 2.9238 -1.1141 -1.3538 H 1 UNL1 0.1549 32 H 1.2610 -3.3837 -0.0126 H 1 UNL1 0.1526 33 H 1.3260 -3.1050 -1.7728 H 1 UNL1 0.1468 34 H 3.2393 -2.3470 1.4611 H 1 UNL1 0.1511 35 H 2.1659 -0.9822 1.2114 H 1 UNL1 0.1534 36 H 0.6754 -0.6048 -0.6426 H 1 UNL1 0.3175 37 H -2.0697 -0.0444 -2.5914 H 1 UNL1 0.3331 38 H -4.1642 -1.9540 1.8735 H 1 UNL1 0.1552 39 H -4.4930 1.1694 -1.0714 H 1 UNL1 0.1600 40 H 5.6644 -2.0652 1.3513 H 1 UNL1 0.1524 41 H 3.0590 1.1832 0.2724 H 1 UNL1 0.1430 42 H -5.5460 -0.6203 3.4389 H 1 UNL1 0.1474 43 H -5.8796 2.4968 0.4984 H 1 UNL1 0.1495 44 H -6.4052 1.6055 2.7543 H 1 UNL1 0.1487 45 H 7.5956 -0.5154 1.3394 H 1 UNL1 0.1492 46 H 4.9911 2.7319 0.2614 H 1 UNL1 0.1538 47 H 7.2653 1.8830 0.7892 H 1 UNL1 0.1509 48 H -0.7008 1.2889 0.6225 H 1 UNL1 0.2219 @BOND 1 2 19 2 2 37 4 1 3 33 10 1 4 4 19 am 5 4 7 1 6 28 8 1 7 19 26 1 8 31 9 1 9 39 16 1 10 30 9 1 11 1 12 2 12 10 3 1 13 10 9 1 14 10 32 1 15 12 3 am 16 12 7 1 17 3 36 1 18 9 11 1 19 8 7 1 20 8 29 1 21 8 13 1 22 7 27 1 23 26 5 1 24 26 48 1 25 5 6 1 26 16 13 ar 27 16 21 ar 28 46 24 1 29 41 18 1 30 13 15 ar 31 43 21 1 32 24 18 ar 33 24 25 ar 34 18 14 ar 35 47 25 1 36 11 14 1 37 11 35 1 38 11 34 1 39 25 23 ar 40 21 22 ar 41 14 17 ar 42 23 17 ar 43 23 45 1 44 17 40 1 45 15 38 1 46 15 20 ar 47 22 20 ar 48 22 44 1 49 20 42 1