REMARK Name = BDB030464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.538 4.673 -0.463 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -1.175 3.325 -0.034 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.190 3.073 0.112 0.00 0.00 +0.256 A ATOM 4 O LIG 1 1.064 3.930 -0.013 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 0.581 1.676 0.451 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.380 0.747 0.535 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.776 1.063 0.307 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -2.180 2.349 0.133 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.787 -0.051 0.325 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -2.343 -1.195 -0.315 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -1.640 -1.086 -1.038 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.909 0.102 0.798 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -3.388 -2.088 -0.666 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.250 -3.349 0.019 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -4.434 -4.200 -0.459 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.341 -3.179 1.541 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -1.942 -4.043 -0.385 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 8 18 ATOM 18 N LIG 1 -3.533 2.698 0.043 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -4.138 1.873 -0.077 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.215 3.509 1.004 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -5.575 3.800 0.792 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -6.198 3.295 -0.285 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.307 4.595 1.670 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -5.675 5.121 2.792 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -6.742 6.311 4.118 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -4.327 4.852 3.032 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -3.601 4.051 2.140 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 8 18 BRANCH 5 28 ATOM 28 C LIG 1 2.032 1.400 0.732 0.00 0.00 +0.078 C BRANCH 28 29 ATOM 29 C LIG 1 2.778 0.900 -0.480 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.873 -0.470 -0.741 0.00 0.00 +0.149 A ATOM 31 F LIG 1 2.304 -1.348 0.103 0.00 0.00 -0.203 F ATOM 32 C LIG 1 3.551 -0.953 -1.865 0.00 0.00 +0.083 A ATOM 33 C LIG 1 4.135 -0.055 -2.754 0.00 0.00 +0.027 A ATOM 34 C LIG 1 4.042 1.317 -2.513 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.366 1.793 -1.385 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 N LIG 1 3.643 -2.364 -2.074 0.00 0.00 -0.217 N ATOM 37 H LIG 1 2.949 -2.914 -1.564 0.00 0.00 +0.173 HD BRANCH 36 38 ATOM 38 S LIG 1 5.166 -3.094 -1.912 0.00 0.00 +0.049 S ATOM 39 O LIG 1 4.898 -4.516 -1.978 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 6.085 -2.472 -2.839 0.00 0.00 -0.155 OA BRANCH 38 41 ATOM 41 C LIG 1 5.777 -2.742 -0.230 0.00 0.00 +0.104 C ATOM 42 C LIG 1 6.084 -3.949 0.624 0.00 0.00 +0.033 C ATOM 43 C LIG 1 4.837 -3.143 0.881 0.00 0.00 +0.033 C ATOM 44 C LIG 1 6.631 -1.528 -0.145 0.00 0.00 +0.037 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 10