REMARK Name = BDB006501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.453 -3.019 0.625 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.142 -1.691 0.942 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.402 -0.411 0.610 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.481 0.562 1.083 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.240 1.935 0.897 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.927 2.319 0.230 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.836 1.369 -0.235 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.534 -0.105 1.688 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.575 0.001 -0.063 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.332 -1.471 1.620 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.293 -2.463 2.183 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.062 1.848 -0.932 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.170 1.032 -0.848 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.165 0.271 -0.183 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.063 2.929 -1.510 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.446 1.423 -1.424 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.442 1.276 -2.949 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.563 0.621 -0.777 0.00 0.00 -0.025 A ATOM 19 C LIG 1 -6.716 -0.753 -1.012 0.00 0.00 +0.044 A ATOM 20 C LIG 1 -7.738 -1.466 -0.388 0.00 0.00 +0.135 A ATOM 21 F LIG 1 -7.852 -2.777 -0.637 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.627 -0.845 0.485 0.00 0.00 +0.090 A ATOM 23 C LIG 1 -8.474 0.526 0.733 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -7.451 1.249 0.111 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -9.707 -1.658 1.131 0.00 0.00 +0.420 C ATOM 26 F LIG 1 -10.506 -0.922 1.957 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -9.221 -2.669 1.903 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -10.550 -2.235 0.231 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 2.664 0.552 2.348 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 3.941 0.484 1.546 0.00 0.00 -0.028 A ATOM 31 C LIG 1 5.128 0.056 2.156 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.327 0.011 1.436 0.00 0.00 +0.009 A ATOM 33 C LIG 1 6.378 0.398 0.088 0.00 0.00 -0.018 A ATOM 34 C LIG 1 5.189 0.837 -0.513 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.990 0.886 0.205 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 7.639 0.345 -0.671 0.00 0.00 -0.018 A ATOM 37 C LIG 1 8.798 0.981 -0.196 0.00 0.00 +0.008 A ATOM 38 C LIG 1 9.995 0.931 -0.916 0.00 0.00 +0.001 A ATOM 39 C LIG 1 10.053 0.241 -2.125 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.916 -0.397 -2.613 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.720 -0.345 -1.892 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7