REMARK Name = BDB060180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.468 -0.102 0.296 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.203 -0.390 -0.189 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.276 -0.422 -1.605 0.00 0.00 +0.058 C ATOM 4 C LIG 1 1.615 -1.153 -1.421 0.00 0.00 +0.111 C ATOM 5 N LIG 1 2.068 -0.871 -0.035 0.00 0.00 -0.314 N ATOM 6 C LIG 1 0.881 -0.624 0.669 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.699 -0.533 2.041 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.571 -0.241 2.546 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.651 -0.030 1.680 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.558 0.091 -0.605 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 -3.459 -1.260 -1.097 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -4.553 -0.781 -1.919 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -2.568 -2.305 -1.555 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 -5.371 -2.793 2.774 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -6.027 -1.829 2.005 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.445 -1.354 0.824 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.197 -1.839 0.422 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -3.550 -2.826 1.168 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.138 -3.291 2.346 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 -7.104 -2.913 4.402 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -5.824 -3.332 3.946 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.235 1.399 -0.615 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 -3.386 1.923 -2.043 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -4.584 2.620 -2.286 0.00 0.00 -0.184 N ATOM 25 H LIG 1 -5.320 2.663 -1.591 0.00 0.00 +0.177 HD ATOM 26 O LIG 1 -2.511 1.790 -2.890 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -4.940 3.309 -3.761 0.00 0.00 +0.074 S ATOM 28 O LIG 1 -3.953 4.325 -4.056 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -5.300 2.266 -4.694 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.450 4.157 -3.328 0.00 0.00 +0.109 A ATOM 31 C LIG 1 -7.675 3.495 -3.455 0.00 0.00 +0.029 A ATOM 32 C LIG 1 -8.847 4.152 -3.084 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -8.793 5.462 -2.602 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.568 6.123 -2.494 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.390 5.474 -2.861 0.00 0.00 +0.029 A ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 36 ATOM 36 C LIG 1 3.184 -1.665 0.565 0.00 0.00 +0.192 C BRANCH 36 37 ATOM 37 C LIG 1 3.055 -3.157 0.279 0.00 0.00 -0.015 A ATOM 38 C LIG 1 3.759 -3.795 -0.758 0.00 0.00 +0.051 A ATOM 39 C LIG 1 3.586 -5.158 -1.025 0.00 0.00 +0.120 A ATOM 40 C LIG 1 2.695 -5.901 -0.254 0.00 0.00 +0.045 A ATOM 41 C LIG 1 1.977 -5.285 0.770 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.155 -3.927 1.036 0.00 0.00 +0.006 A BRANCH 39 43 ATOM 43 O LIG 1 4.335 -5.633 -2.067 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 4.169 -7.004 -2.407 0.00 0.00 +0.277 C ENDBRANCH 39 43 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 4.545 -1.014 0.177 0.00 0.00 +0.257 C ATOM 46 N LIG 1 4.406 0.337 -0.218 0.00 0.00 -0.184 N ATOM 47 H LIG 1 3.434 0.630 -0.351 0.00 0.00 +0.177 HD ATOM 48 O LIG 1 5.623 -1.588 0.252 0.00 0.00 -0.272 OA BRANCH 46 49 ATOM 49 S LIG 1 5.508 1.237 -1.051 0.00 0.00 +0.078 S ATOM 50 O LIG 1 6.617 0.439 -1.514 0.00 0.00 -0.150 OA ATOM 51 O LIG 1 4.704 1.989 -1.997 0.00 0.00 -0.150 OA BRANCH 49 52 ATOM 52 C LIG 1 6.134 2.402 0.131 0.00 0.00 +0.150 A ATOM 53 C LIG 1 6.614 2.011 1.379 0.00 0.00 +0.147 A ATOM 54 C LIG 1 7.083 2.975 2.280 0.00 0.00 +0.051 A ATOM 55 C LIG 1 7.125 4.330 1.923 0.00 0.00 -0.047 A ATOM 56 C LIG 1 7.624 5.353 2.900 0.00 0.00 +0.044 C ATOM 57 C LIG 1 6.643 4.715 0.669 0.00 0.00 +0.005 A ATOM 58 C LIG 1 6.153 3.759 -0.225 0.00 0.00 +0.033 A BRANCH 53 59 ATOM 59 O LIG 1 6.565 0.714 1.802 0.00 0.00 -0.493 OA ATOM 60 C LIG 1 7.854 0.099 1.707 0.00 0.00 +0.277 C ENDBRANCH 53 59 ENDBRANCH 49 52 ENDBRANCH 46 49 ENDBRANCH 36 45 ENDBRANCH 5 36 TORSDOF 15