REMARK Name = BDB007272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.168 -0.744 1.044 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.713 0.216 0.135 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.365 0.574 0.081 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -4.427 -0.048 0.919 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.954 0.310 0.834 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -2.179 0.026 2.066 0.00 0.00 -0.258 N ATOM 7 C LIG 1 -2.605 -0.938 2.985 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -3.865 -1.724 2.675 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -2.013 -1.210 4.033 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.867 -1.019 1.816 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -6.230 -1.369 1.871 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.297 -0.290 -0.413 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.092 0.514 -1.549 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.496 -0.010 -2.699 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.104 -1.345 -2.730 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.374 -1.990 -4.147 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.302 -2.160 -1.619 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.896 -1.636 -0.467 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -0.881 0.664 2.208 0.00 0.00 +0.055 A ATOM 20 C LIG 1 0.178 0.085 2.913 0.00 0.00 +0.136 A ATOM 21 N LIG 1 1.430 0.609 3.036 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 1.681 1.791 2.450 0.00 0.00 +0.121 A ATOM 23 C LIG 1 0.691 2.457 1.737 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -0.582 1.891 1.609 0.00 0.00 +0.028 A BRANCH 22 25 ATOM 25 N LIG 1 2.961 2.389 2.538 0.00 0.00 -0.318 N ATOM 26 C LIG 1 2.950 3.352 3.644 0.00 0.00 +0.130 C BRANCH 25 27 ATOM 27 C LIG 1 4.051 1.397 2.641 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 4.288 0.660 1.303 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.406 -0.394 1.444 0.00 0.00 +0.006 C ATOM 30 C LIG 1 6.757 0.149 0.989 0.00 0.00 +0.019 C ATOM 31 C LIG 1 6.768 0.531 -0.514 0.00 0.00 +0.059 C ATOM 32 C LIG 1 5.359 0.992 -0.968 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.584 1.658 0.164 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 7.249 -0.556 -1.385 0.00 0.00 -0.275 NA ATOM 35 C LIG 1 8.601 -1.017 -1.084 0.00 0.00 +0.195 C ATOM 36 N LIG 1 9.058 -1.579 -2.317 0.00 0.00 -0.290 N ATOM 37 C LIG 1 10.342 -2.224 -2.425 0.00 0.00 +0.133 C ATOM 38 C LIG 1 8.396 -1.025 -3.396 0.00 0.00 +0.230 C ATOM 39 O LIG 1 8.690 -1.127 -4.575 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 7.266 -0.199 -2.820 0.00 0.00 +0.182 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 42 ATOM 41 C LIG 1 -9.014 -1.837 2.083 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -8.511 -1.001 1.051 0.00 0.00 -0.491 OA ENDBRANCH 1 42 BRANCH 2 43 ATOM 43 O LIG 1 -7.553 0.891 -0.718 0.00 0.00 -0.485 OA BRANCH 43 44 ATOM 44 C LIG 1 -8.158 0.085 -1.756 0.00 0.00 +0.174 C ATOM 45 C LIG 1 -8.484 0.858 -3.062 0.00 0.00 +0.045 C ATOM 46 C LIG 1 -9.777 0.030 -3.159 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -9.684 -0.166 -1.636 0.00 0.00 +0.045 C ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 9