@MOLECULE d-phenylalanyl-n-[(1r)-2-(3-cyanophenyl)-1-(dihydroxyboryl)ethyl]-l-prolinamide 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2586 -0.1202 -1.4926 C.3 1 UNL1111111111 -0.3029 2 C 4.3535 -0.7817 -0.7109 C.ar 1 UNL1111111111 0.0091 3 N 0.9760 0.7698 -1.0981 N.am 1 UNL1111111111 -0.5661 4 B 2.9028 1.8954 0.1438 B 1 UNL1111111111 0.4614 5 C 2.2930 0.5251 -0.4867 C.3 1 UNL1111111111 0.0174 6 O 4.0939 2.4093 -0.3565 O.3 1 UNL1111111111 -0.5388 7 O 2.2696 2.5309 1.2074 O.3 1 UNL1111111111 -0.5672 8 N -2.3889 0.2279 -0.2435 N.am 1 UNL1111111111 -0.4809 9 C -1.4863 1.1440 -0.9498 C.3 1 UNL1111111111 0.0189 10 C -0.1007 1.0049 -0.2905 C.2 1 UNL1111111111 0.5531 11 O 0.0204 1.0951 0.9241 O.2 1 UNL1111111111 -0.5936 12 C -2.0411 2.5596 -0.6717 C.3 1 UNL1111111111 -0.2724 13 C -3.0791 2.3961 0.4595 C.3 1 UNL1111111111 -0.2685 14 C -2.9989 0.9184 0.9039 C.3 1 UNL1111111111 -0.0667 15 C -2.3788 -1.1089 -0.5279 C.2 1 UNL1111111111 0.5186 16 O -1.7158 -1.5108 -1.4721 O.2 1 UNL1111111111 -0.5825 17 C -3.1849 -2.0964 0.3309 C.3 1 UNL1111111111 -0.0021 18 C 5.5672 -0.1277 -0.5002 C.ar 1 UNL1111111111 -0.1124 19 C 6.5392 -0.7243 0.3082 C.ar 1 UNL1111111111 -0.0408 20 C 4.1311 -2.0375 -0.1384 C.ar 1 UNL1111111111 -0.1387 21 C 5.1046 -2.6273 0.6640 C.ar 1 UNL1111111111 -0.1504 22 C 6.3097 -1.9717 0.8982 C.ar 1 UNL1111111111 -0.1219 23 C 7.7730 -0.0579 0.5428 C.1 1 UNL1111111111 0.1158 24 N 8.7815 0.4766 0.7361 N.1 1 UNL1111111111 -0.2460 25 C -4.5756 -2.3032 -0.3092 C.3 1 UNL1111111111 -0.3013 26 N -2.4803 -3.3886 0.3875 N.3 1 UNL1111111111 -0.6142 27 C -6.8343 0.1051 1.5377 C.ar 1 UNL1111111111 -0.1411 28 C -6.9825 1.1237 0.5970 C.ar 1 UNL1111111111 -0.1623 29 C -6.3864 1.0040 -0.6569 C.ar 1 UNL1111111111 -0.1427 30 C -5.6303 -0.1245 -0.9661 C.ar 1 UNL1111111111 -0.1611 31 C -5.4586 -1.1330 -0.0153 C.ar 1 UNL1111111111 0.0000 32 C -6.0757 -1.0224 1.2334 C.ar 1 UNL1111111111 -0.1759 33 H 2.7311 -0.8630 -2.1277 H 1 UNL1111111111 0.1543 34 H 3.6627 0.6359 -2.1988 H 1 UNL1111111111 0.1682 35 H 0.8905 0.6648 -2.0959 H 1 UNL1111111111 0.3171 36 H 2.1460 -0.1675 0.3929 H 1 UNL1111111111 0.1574 37 H 4.4184 3.2048 0.0879 H 1 UNL1111111111 0.3430 38 H 1.4081 2.1156 1.4420 H 1 UNL1111111111 0.3813 39 H -1.4634 0.8958 -2.0384 H 1 UNL1111111111 0.1684 40 H -2.5062 2.9820 -1.5774 H 1 UNL1111111111 0.1478 41 H -1.2387 3.2568 -0.3733 H 1 UNL1111111111 0.1587 42 H -4.0939 2.6390 0.0998 H 1 UNL1111111111 0.1460 43 H -2.8681 3.0733 1.3031 H 1 UNL1111111111 0.1516 44 H -3.9985 0.5023 1.1366 H 1 UNL1111111111 0.1521 45 H -2.3475 0.8095 1.8024 H 1 UNL1111111111 0.1581 46 H -3.2945 -1.7216 1.3814 H 1 UNL1111111111 0.1639 47 H 5.7502 0.8529 -0.9479 H 1 UNL1111111111 0.1823 48 H 3.1865 -2.5531 -0.3131 H 1 UNL1111111111 0.1588 49 H 4.9199 -3.6016 1.1145 H 1 UNL1111111111 0.1564 50 H 7.0682 -2.4237 1.5361 H 1 UNL1111111111 0.1603 51 H -4.4727 -2.4771 -1.4004 H 1 UNL1111111111 0.1659 52 H -5.0159 -3.2454 0.0898 H 1 UNL1111111111 0.1823 53 H -2.3718 -3.7904 -0.5362 H 1 UNL1111111111 0.2643 54 H -1.5589 -3.2870 0.7903 H 1 UNL1111111111 0.2548 55 H -7.3131 0.1913 2.5109 H 1 UNL1111111111 0.1485 56 H -7.5664 2.0081 0.8409 H 1 UNL1111111111 0.1481 57 H -6.5097 1.7937 -1.3955 H 1 UNL1111111111 0.1484 58 H -5.1573 -0.2109 -1.9437 H 1 UNL1111111111 0.1590 59 H -5.9598 -1.8169 1.9697 H 1 UNL1111111111 0.1592 @BOND 1 1 2 1 2 1 5 1 3 1 33 1 4 1 34 1 5 2 18 ar 6 2 20 ar 7 3 5 1 8 3 10 am 9 3 35 1 10 4 5 1 11 4 6 1 12 4 7 1 13 5 36 1 14 6 37 1 15 7 38 1 16 8 9 1 17 8 14 1 18 8 15 am 19 9 10 1 20 9 12 1 21 9 39 1 22 10 11 2 23 12 13 1 24 12 40 1 25 12 41 1 26 13 14 1 27 13 42 1 28 13 43 1 29 14 44 1 30 14 45 1 31 15 16 2 32 15 17 1 33 17 25 1 34 17 26 1 35 17 46 1 36 18 19 ar 37 18 47 1 38 19 22 ar 39 19 23 1 40 20 21 ar 41 20 48 1 42 21 22 ar 43 21 49 1 44 22 50 1 45 23 24 3 46 25 31 1 47 25 51 1 48 25 52 1 49 26 53 1 50 26 54 1 51 27 28 ar 52 27 32 ar 53 27 55 1 54 28 29 ar 55 28 56 1 56 29 30 ar 57 29 57 1 58 30 31 ar 59 30 58 1 60 31 32 ar 61 32 59 1