@MOLECULE 1-(4-oxo-6-phenyl-5-{[(2e)-3-phenyl-2-propenoyl]amino}hexanoyl)-l-prolyl-l-proline 75 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.7384 0.7681 -0.3058 O.2 1 UNL1 -0.5056 2 O 3.8903 -3.3223 0.7597 O.2 1 UNL1 -0.5299 3 O 3.0144 3.8678 0.4965 O.3 1 UNL1 -0.5603 4 O 2.4063 4.1708 -1.6242 O.2 1 UNL1 -0.5059 5 O -0.7071 -3.2142 0.6774 O.2 1 UNL1 -0.4496 6 O -2.5851 0.6980 -0.1722 O.2 1 UNL1 -0.5745 7 N 1.8953 1.4759 0.7524 N.am 1 UNL1 -0.5093 8 N 4.0536 -1.2775 1.6431 N.am 1 UNL1 -0.5052 9 N -2.3858 -1.4948 -0.6735 N.am 1 UNL1 -0.5884 10 C 3.5507 0.0471 1.9932 C.3 1 UNL1 0.0282 11 C 4.7946 0.7882 2.5410 C.3 1 UNL1 -0.2789 12 C 1.4850 2.2654 -0.4109 C.3 1 UNL1 0.0306 13 C 5.9812 0.1631 1.7800 C.3 1 UNL1 -0.2792 14 C 5.4801 -1.2005 1.2549 C.3 1 UNL1 -0.0467 15 C 3.1053 0.8060 0.7277 C.2 1 UNL1 0.5291 16 C 1.1558 1.9205 1.9467 C.3 1 UNL1 -0.0580 17 C 0.0285 2.6843 -0.1173 C.3 1 UNL1 -0.2757 18 C -0.1788 2.4712 1.3958 C.3 1 UNL1 -0.2717 19 C 3.3134 -2.3912 1.2869 C.2 1 UNL1 0.5848 20 C 2.3316 3.5121 -0.6219 C.2 1 UNL1 0.6080 21 C 1.8504 -2.4713 1.6681 C.3 1 UNL1 -0.3420 22 C 0.9965 -1.5363 0.8227 C.3 1 UNL1 -0.3880 23 C -0.2482 -2.1748 0.2836 C.2 1 UNL1 0.4553 24 C -0.9403 -1.3784 -0.8363 C.3 1 UNL1 -0.0188 25 C -0.4894 -1.9567 -2.1977 C.3 1 UNL1 -0.3112 26 C 0.8551 -1.3988 -2.5498 C.ar 1 UNL1 -0.0143 27 C -3.1254 -0.3889 -0.3010 C.2 1 UNL1 0.6053 28 C 2.0154 -2.1196 -2.2621 C.ar 1 UNL1 -0.1754 29 C 0.9478 -0.1326 -3.1312 C.ar 1 UNL1 -0.1815 30 C 3.2643 -1.5569 -2.5151 C.ar 1 UNL1 -0.1223 31 C 2.1983 0.4210 -3.3967 C.ar 1 UNL1 -0.1458 32 C -4.5728 -0.6071 -0.1014 C.2 1 UNL1 -0.3066 33 C 3.3574 -0.2831 -3.0738 C.ar 1 UNL1 -0.1216 34 C -5.3694 0.4428 0.1419 C.2 1 UNL1 -0.0355 35 C -6.8113 0.3225 0.3494 C.ar 1 UNL1 -0.0437 36 C -7.6710 1.2324 -0.2753 C.ar 1 UNL1 -0.1407 37 C -7.3366 -0.6827 1.1662 C.ar 1 UNL1 -0.1360 38 C -9.0470 1.1252 -0.0944 C.ar 1 UNL1 -0.1478 39 C -8.7137 -0.7798 1.3517 C.ar 1 UNL1 -0.1497 40 C -9.5694 0.1205 0.7196 C.ar 1 UNL1 -0.1389 41 H -4.9450 -1.6259 -0.1664 H 1 UNL1 0.1702 42 H -4.9622 1.4633 0.1861 H 1 UNL1 0.1772 43 H 3.5947 4.6577 0.3621 H 1 UNL1 0.3529 44 H -2.7709 -2.4270 -0.6889 H 1 UNL1 0.3237 45 H 2.7360 -0.0370 2.7471 H 1 UNL1 0.1524 46 H 4.8919 0.6268 3.6276 H 1 UNL1 0.1491 47 H 4.7344 1.8768 2.3840 H 1 UNL1 0.1533 48 H 1.5743 1.6309 -1.3410 H 1 UNL1 0.1999 49 H 6.8625 0.0499 2.4278 H 1 UNL1 0.1415 50 H 6.2820 0.8095 0.9349 H 1 UNL1 0.1580 51 H 5.5856 -1.2775 0.1503 H 1 UNL1 0.1538 52 H 6.0211 -2.0582 1.7050 H 1 UNL1 0.1475 53 H 1.7218 2.7109 2.4867 H 1 UNL1 0.1403 54 H 0.9950 1.0756 2.6440 H 1 UNL1 0.1316 55 H -0.6845 2.0604 -0.6951 H 1 UNL1 0.1801 56 H -0.1763 3.7240 -0.4183 H 1 UNL1 0.1537 57 H -0.4630 3.4066 1.9007 H 1 UNL1 0.1413 58 H -1.0096 1.7598 1.5665 H 1 UNL1 0.1649 59 H 1.7169 -2.2816 2.7499 H 1 UNL1 0.1640 60 H 1.5196 -3.5320 1.5268 H 1 UNL1 0.2052 61 H 1.5935 -1.1267 -0.0313 H 1 UNL1 0.2005 62 H 0.6908 -0.6406 1.4086 H 1 UNL1 0.1822 63 H -0.6487 -0.2887 -0.7795 H 1 UNL1 0.1949 64 H -1.2377 -1.6966 -2.9763 H 1 UNL1 0.1685 65 H -0.4792 -3.0649 -2.1692 H 1 UNL1 0.1636 66 H 1.9536 -3.1168 -1.8275 H 1 UNL1 0.1609 67 H 0.0447 0.4219 -3.3759 H 1 UNL1 0.1510 68 H 4.1680 -2.1101 -2.2610 H 1 UNL1 0.1568 69 H 2.2722 1.4082 -3.8510 H 1 UNL1 0.1537 70 H 4.3337 0.1669 -3.2437 H 1 UNL1 0.1535 71 H -7.2644 2.0191 -0.9093 H 1 UNL1 0.1562 72 H -6.6687 -1.3843 1.6642 H 1 UNL1 0.1573 73 H -9.7167 1.8277 -0.5879 H 1 UNL1 0.1531 74 H -9.1216 -1.5620 1.9900 H 1 UNL1 0.1526 75 H -10.6457 0.0406 0.8620 H 1 UNL1 0.1522 @BOND 1 69 31 1 2 31 29 ar 3 31 33 ar 4 67 29 1 5 70 33 1 6 29 26 ar 7 33 30 ar 8 64 25 1 9 26 28 ar 10 26 25 1 11 30 28 ar 12 30 68 1 13 28 66 1 14 25 65 1 15 25 24 1 16 4 20 2 17 48 12 1 18 71 36 1 19 24 63 1 20 24 9 1 21 24 23 1 22 55 17 1 23 44 9 1 24 9 27 am 25 20 12 1 26 20 3 1 27 73 38 1 28 56 17 1 29 12 17 1 30 12 7 1 31 1 15 2 32 27 6 2 33 27 32 1 34 36 38 ar 35 36 35 ar 36 41 32 1 37 17 18 1 38 32 34 2 39 38 40 ar 40 61 22 1 41 34 42 1 42 34 35 1 43 51 14 1 44 23 5 2 45 23 22 1 46 35 37 ar 47 43 3 1 48 40 75 1 49 40 39 ar 50 15 7 am 51 15 10 1 52 7 16 1 53 2 19 2 54 22 62 1 55 22 21 1 56 50 13 1 57 37 39 ar 58 37 72 1 59 14 8 1 60 14 52 1 61 14 13 1 62 19 8 am 63 19 21 1 64 39 74 1 65 18 58 1 66 18 57 1 67 18 16 1 68 60 21 1 69 8 10 1 70 21 59 1 71 13 49 1 72 13 11 1 73 16 53 1 74 16 54 1 75 10 11 1 76 10 45 1 77 47 11 1 78 11 46 1