@MOLECULE nalpha-[(4-methyl-1-piperazinyl)carbonyl]-n-[(1e,3s)-5-phenyl-1-(phenylsulfonyl)-1-penten-3-yl]-l-phenylalaninamide 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.9733 -0.1528 0.6915 S.O2 1 UNL111111111 2.2188 2 O 4.1943 -0.7126 1.5863 O.2 1 UNL111111111 -0.5761 3 O -0.0238 -0.0662 -0.6042 O.2 1 UNL111111111 -0.5220 4 O -4.4922 0.7295 1.7393 O.2 1 UNL111111111 -0.9068 5 O -5.9109 -1.2137 1.0048 O.2 1 UNL111111111 -0.9180 6 N 4.7377 0.7293 -0.1109 N.am 1 UNL111111111 -0.5086 7 N 6.6708 2.1557 -1.6082 N.3 1 UNL111111111 -0.3995 8 N 2.4854 0.2380 0.4003 N.am 1 UNL111111111 -0.6118 9 N -0.4216 -1.8062 0.8009 N.am 1 UNL111111111 -0.6083 10 C 6.1554 0.3455 -0.0211 C.3 1 UNL111111111 -0.0708 11 C 4.4026 1.2160 -1.4572 C.3 1 UNL111111111 -0.0720 12 C 7.0003 1.6152 -0.2655 C.3 1 UNL111111111 -0.1346 13 C 5.2307 2.5010 -1.6974 C.3 1 UNL111111111 -0.1297 14 C 1.4873 -0.3424 1.2828 C.3 1 UNL111111111 0.0231 15 C 3.8310 0.0254 0.6852 C.2 1 UNL111111111 0.7147 16 C -1.5343 -2.3200 -0.0111 C.3 1 UNL111111111 0.0815 17 C 7.4996 3.3399 -1.9089 C.3 1 UNL111111111 -0.2847 18 C 1.0376 0.6187 2.4036 C.3 1 UNL111111111 -0.3204 19 C 0.2935 -0.7060 0.3759 C.2 1 UNL111111111 0.5605 20 C -1.5891 -3.8644 0.0640 C.3 1 UNL111111111 -0.3076 21 C -0.6627 -4.5615 -0.9369 C.3 1 UNL111111111 -0.2939 22 C 0.5171 1.9210 1.8817 C.ar 1 UNL111111111 -0.0004 23 C -2.8038 -1.7446 0.5859 C.2 1 UNL111111111 -0.0352 24 C 0.7876 -4.2480 -0.7166 C.ar 1 UNL111111111 0.0049 25 C -3.5725 -0.8826 -0.0737 C.2 1 UNL111111111 -0.5213 26 C 1.3972 2.9829 1.6589 C.ar 1 UNL111111111 -0.1751 27 C -0.8461 2.0852 1.6326 C.ar 1 UNL111111111 -0.1470 28 C 1.3832 -3.1899 -1.4079 C.ar 1 UNL111111111 -0.1763 29 C 1.5583 -5.0279 0.1479 C.ar 1 UNL111111111 -0.1880 30 C 0.9155 4.1991 1.1822 C.ar 1 UNL111111111 -0.1450 31 C -1.3237 3.3052 1.1571 C.ar 1 UNL111111111 -0.1337 32 C -5.6800 0.8474 -0.5767 C.ar 1 UNL111111111 -0.3942 33 C -0.4455 4.3620 0.9297 C.ar 1 UNL111111111 -0.1703 34 C 2.7364 -2.9133 -1.2304 C.ar 1 UNL111111111 -0.1285 35 C 2.9160 -4.7581 0.3112 C.ar 1 UNL111111111 -0.1371 36 C 3.5063 -3.6983 -0.3738 C.ar 1 UNL111111111 -0.1470 37 C -6.6395 0.3054 -1.4268 C.ar 1 UNL111111111 -0.0753 38 C -5.2932 2.1789 -0.7088 C.ar 1 UNL111111111 -0.0628 39 C -7.2082 1.0966 -2.4247 C.ar 1 UNL111111111 -0.1815 40 C -5.8645 2.9704 -1.7015 C.ar 1 UNL111111111 -0.1800 41 C -6.8224 2.4293 -2.5574 C.ar 1 UNL111111111 -0.1051 42 H 6.4038 -0.4357 -0.7747 H 1 UNL111111111 0.1395 43 H 6.3830 -0.0839 0.9789 H 1 UNL111111111 0.1656 44 H 3.3245 1.4480 -1.5671 H 1 UNL111111111 0.1400 45 H 4.6389 0.4485 -2.2275 H 1 UNL111111111 0.1457 46 H 8.0770 1.3457 -0.2552 H 1 UNL111111111 0.1395 47 H 6.8286 2.3442 0.5528 H 1 UNL111111111 0.1292 48 H 4.9220 3.2849 -0.9697 H 1 UNL111111111 0.1293 49 H 5.0257 2.8890 -2.7172 H 1 UNL111111111 0.1404 50 H 1.9201 -1.2698 1.7584 H 1 UNL111111111 0.1861 51 H 2.1662 1.0112 -0.1804 H 1 UNL111111111 0.3340 52 H -1.4020 -1.9991 -1.0781 H 1 UNL111111111 0.1707 53 H 7.2683 3.6910 -2.9291 H 1 UNL111111111 0.1460 54 H 8.5615 3.0451 -1.9005 H 1 UNL111111111 0.1463 55 H 7.3787 4.1844 -1.2090 H 1 UNL111111111 0.1212 56 H 0.2777 0.1147 3.0349 H 1 UNL111111111 0.1618 57 H 1.9121 0.7932 3.0729 H 1 UNL111111111 0.1790 58 H -2.6354 -4.1970 -0.1207 H 1 UNL111111111 0.1576 59 H -1.3526 -4.2037 1.0945 H 1 UNL111111111 0.1494 60 H -0.0494 -2.4133 1.5084 H 1 UNL111111111 0.3131 61 H -0.9587 -4.2997 -1.9724 H 1 UNL111111111 0.1515 62 H -0.8259 -5.6589 -0.8594 H 1 UNL111111111 0.1537 63 H -3.0003 -2.0704 1.6124 H 1 UNL111111111 0.1596 64 H -3.3481 -0.5555 -1.0882 H 1 UNL111111111 0.1826 65 H 2.4591 2.8609 1.8632 H 1 UNL111111111 0.1548 66 H -1.5461 1.2661 1.8073 H 1 UNL111111111 0.1716 67 H 0.7899 -2.5729 -2.0805 H 1 UNL111111111 0.1566 68 H 1.1024 -5.8536 0.6895 H 1 UNL111111111 0.1470 69 H 1.6026 5.0246 1.0130 H 1 UNL111111111 0.1449 70 H -2.3900 3.4256 0.9784 H 1 UNL111111111 0.1521 71 H -0.8201 5.3125 0.5591 H 1 UNL111111111 0.1455 72 H 3.1909 -2.0806 -1.7646 H 1 UNL111111111 0.1532 73 H 3.5196 -5.3788 0.9710 H 1 UNL111111111 0.1495 74 H 4.5640 -3.4797 -0.2347 H 1 UNL111111111 0.1580 75 H -6.9714 -0.7315 -1.3151 H 1 UNL111111111 0.1690 76 H -4.5551 2.6213 -0.0284 H 1 UNL111111111 0.1736 77 H -7.9560 0.6752 -3.0920 H 1 UNL111111111 0.1510 78 H -5.5644 4.0104 -1.8093 H 1 UNL111111111 0.1527 79 H -7.2758 3.0495 -3.3284 H 1 UNL111111111 0.1441 @BOND 1 1 4 2 2 1 5 2 3 1 25 1 4 1 32 1 5 2 15 2 6 3 19 2 7 6 10 1 8 6 11 1 9 6 15 am 10 7 12 1 11 7 13 1 12 7 17 1 13 8 14 1 14 8 15 am 15 8 51 1 16 9 16 1 17 9 19 am 18 9 60 1 19 10 12 1 20 10 42 1 21 10 43 1 22 11 13 1 23 11 44 1 24 11 45 1 25 12 46 1 26 12 47 1 27 13 48 1 28 13 49 1 29 14 18 1 30 14 19 1 31 14 50 1 32 16 20 1 33 16 23 1 34 16 52 1 35 17 53 1 36 17 54 1 37 17 55 1 38 18 22 1 39 18 56 1 40 18 57 1 41 20 21 1 42 20 58 1 43 20 59 1 44 21 24 1 45 21 61 1 46 21 62 1 47 22 26 ar 48 22 27 ar 49 23 25 2 50 23 63 1 51 24 28 ar 52 24 29 ar 53 25 64 1 54 26 30 ar 55 26 65 1 56 27 31 ar 57 27 66 1 58 28 34 ar 59 28 67 1 60 29 35 ar 61 29 68 1 62 30 33 ar 63 30 69 1 64 31 33 ar 65 31 70 1 66 32 37 ar 67 32 38 ar 68 33 71 1 69 34 36 ar 70 34 72 1 71 35 36 ar 72 35 73 1 73 36 74 1 74 37 39 ar 75 37 75 1 76 38 40 ar 77 38 76 1 78 39 41 ar 79 39 77 1 80 40 41 ar 81 40 78 1 82 41 79 1