@MOLECULE n-{(2s)-2-[benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1h-indol-3-ylcarbonyl)-2-cyclohexen-1-yl]propanoyl}-l-prolinamide 76 80 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.3904 -2.6532 0.7411 O.3 1 UNL11 -0.6231 2 O 4.1320 -4.7538 -0.1009 O.3 1 UNL11 -0.6068 3 O -0.5366 -1.7413 -2.0474 O.2 1 UNL11 -0.4896 4 O -0.4998 0.6601 2.0350 O.2 1 UNL11 -0.4746 5 O -2.9908 1.2776 1.3993 O.2 1 UNL11 -0.4666 6 N 2.0687 1.3938 0.3812 N.3 1 UNL11 -0.4000 7 N -1.1778 1.5013 0.0203 N.am 1 UNL11 -0.6466 8 N -4.7616 1.9237 -0.6982 N.3 1 UNL11 -0.5290 9 N -3.0363 -1.6316 1.7665 N.ar 1 UNL11 -0.3250 10 C 0.9479 -2.1668 -0.2531 C.3 1 UNL11 -0.0628 11 C 0.9462 -3.5413 0.4457 C.3 1 UNL11 -0.2609 12 C 1.3455 -1.0416 0.7195 C.3 1 UNL11 -0.3308 13 C 2.3113 -3.8626 1.0577 C.3 1 UNL11 -0.3321 14 C 1.0276 0.3663 0.1770 C.3 1 UNL11 -0.0408 15 C 1.9747 -2.2142 -1.3560 C.2 1 UNL11 -0.0831 16 C 3.4738 -3.5280 0.1067 C.3 1 UNL11 0.5411 17 C -0.4497 -1.9173 -0.8498 C.2 1 UNL11 0.4905 18 C 3.1380 -2.8453 -1.1879 C.2 1 UNL11 -0.2610 19 C -0.2562 0.8663 0.8739 C.2 1 UNL11 0.5977 20 C -1.6160 -1.8491 0.0009 C.ar 1 UNL11 -0.3239 21 C 3.2359 1.1175 -0.5018 C.3 1 UNL11 -0.1356 22 C -3.3715 2.4315 -0.6830 C.3 1 UNL11 -0.0298 23 C -2.9579 -1.7322 -0.5183 C.ar 1 UNL11 -0.0045 24 C -3.4283 3.9260 -0.2973 C.3 1 UNL11 -0.2766 25 C 2.4908 1.5100 1.7919 C.3 1 UNL11 -0.2877 26 C -4.7379 4.0640 0.4951 C.3 1 UNL11 -0.2890 27 C -1.7150 -1.7703 1.3917 C.ar 1 UNL11 0.0882 28 C -2.5278 1.6946 0.3688 C.2 1 UNL11 0.5472 29 C -5.6391 2.9390 -0.0546 C.3 1 UNL11 -0.0989 30 C -3.8257 -1.5816 0.6064 C.ar 1 UNL11 0.0693 31 C 4.2003 2.2722 -0.4755 C.ar 1 UNL11 -0.0032 32 C -3.5027 -1.7202 -1.8048 C.ar 1 UNL11 -0.1149 33 C -5.2075 -1.4242 0.4690 C.ar 1 UNL11 -0.2124 34 C 5.5680 2.0277 -0.3476 C.ar 1 UNL11 -0.1780 35 C 3.7349 3.5824 -0.6064 C.ar 1 UNL11 -0.1477 36 C -4.8713 -1.5612 -1.9408 C.ar 1 UNL11 -0.1723 37 C -5.7133 -1.4168 -0.8195 C.ar 1 UNL11 -0.1266 38 C 6.4666 3.0927 -0.3497 C.ar 1 UNL11 -0.1430 39 C 4.6352 4.6442 -0.6040 C.ar 1 UNL11 -0.1516 40 C 6.0021 4.4004 -0.4764 C.ar 1 UNL11 -0.1579 41 H 4.8650 -3.0932 1.4707 H 1 UNL11 0.3361 42 H 4.8984 -4.6731 -0.6989 H 1 UNL11 0.3343 43 H -0.8685 1.7670 -0.9121 H 1 UNL11 0.3258 44 H -4.8275 1.0145 -0.2357 H 1 UNL11 0.2756 45 H -3.3519 -1.3590 2.6739 H 1 UNL11 0.3242 46 H 0.6735 -4.3222 -0.2963 H 1 UNL11 0.1605 47 H 0.1630 -3.5899 1.2246 H 1 UNL11 0.1490 48 H 2.4393 -1.1226 0.9250 H 1 UNL11 0.1854 49 H 0.8838 -1.1971 1.7136 H 1 UNL11 0.1684 50 H 2.3589 -4.9401 1.3257 H 1 UNL11 0.1710 51 H 2.4480 -3.3105 2.0082 H 1 UNL11 0.1580 52 H 0.8498 0.3014 -0.9341 H 1 UNL11 0.1683 53 H 1.7077 -1.7146 -2.2893 H 1 UNL11 0.1733 54 H 3.9054 -2.8937 -1.9526 H 1 UNL11 0.1594 55 H 2.8627 0.9894 -1.5469 H 1 UNL11 0.1530 56 H 3.7495 0.1628 -0.2355 H 1 UNL11 0.1450 57 H -2.9627 2.2781 -1.7123 H 1 UNL11 0.1629 58 H -3.4510 4.5541 -1.2049 H 1 UNL11 0.1496 59 H -2.5531 4.2473 0.2890 H 1 UNL11 0.1510 60 H 1.6121 1.7108 2.4302 H 1 UNL11 0.1670 61 H 3.1676 2.3776 1.8859 H 1 UNL11 0.1554 62 H 3.0124 0.6264 2.1885 H 1 UNL11 0.1282 63 H -5.1942 5.0561 0.3711 H 1 UNL11 0.1406 64 H -4.5583 3.9290 1.5765 H 1 UNL11 0.1506 65 H -0.9322 -1.7913 2.1385 H 1 UNL11 0.1813 66 H -6.2719 2.4945 0.7342 H 1 UNL11 0.1255 67 H -6.3154 3.3223 -0.8492 H 1 UNL11 0.1422 68 H -2.8469 -1.8279 -2.6703 H 1 UNL11 0.1799 69 H -5.8493 -1.3123 1.3357 H 1 UNL11 0.1594 70 H 5.9357 1.0086 -0.2428 H 1 UNL11 0.1546 71 H 2.6634 3.7643 -0.6960 H 1 UNL11 0.1673 72 H -5.3172 -1.5373 -2.9338 H 1 UNL11 0.1541 73 H -6.7837 -1.2925 -0.9803 H 1 UNL11 0.1523 74 H 7.5329 2.9015 -0.2493 H 1 UNL11 0.1484 75 H 4.2713 5.6646 -0.7008 H 1 UNL11 0.1473 76 H 6.7047 5.2302 -0.4740 H 1 UNL11 0.1476 @BOND 1 72 36 1 2 68 32 1 3 53 15 1 4 3 17 2 5 54 18 1 6 36 32 ar 7 36 37 ar 8 32 23 ar 9 57 22 1 10 55 21 1 11 15 18 2 12 15 10 1 13 58 24 1 14 18 16 1 15 73 37 1 16 52 14 1 17 43 7 1 18 17 10 1 19 17 20 1 20 67 29 1 21 37 33 ar 22 75 39 1 23 42 2 1 24 8 22 1 25 8 44 1 26 8 29 1 27 71 35 1 28 22 24 1 29 22 28 1 30 35 39 ar 31 35 31 ar 32 39 40 ar 33 23 20 ar 34 23 30 ar 35 21 31 1 36 21 56 1 37 21 6 1 38 40 76 1 39 40 38 ar 40 31 34 ar 41 38 34 ar 42 38 74 1 43 34 70 1 44 24 59 1 45 24 26 1 46 46 11 1 47 10 11 1 48 10 12 1 49 2 16 1 50 29 26 1 51 29 66 1 52 20 27 ar 53 7 28 am 54 7 19 am 55 16 1 1 56 16 13 1 57 14 6 1 58 14 12 1 59 14 19 1 60 28 5 2 61 63 26 1 62 6 25 1 63 11 13 1 64 11 47 1 65 33 30 ar 66 33 69 1 67 26 64 1 68 30 9 ar 69 12 48 1 70 12 49 1 71 1 41 1 72 19 4 2 73 13 50 1 74 13 51 1 75 27 9 ar 76 27 65 1 77 9 45 1 78 25 61 1 79 25 62 1 80 25 60 1