REMARK Name = BDB036141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.464 0.427 1.952 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.249 1.095 1.761 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.079 2.362 2.206 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.137 2.903 2.831 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.310 2.286 3.073 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.471 1.015 2.639 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.148 0.444 1.137 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.819 0.553 1.713 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.258 0.438 0.279 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.904 1.373 -0.046 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.196 0.813 0.550 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.479 -0.532 0.020 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.382 -1.455 0.363 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.048 -0.980 -0.214 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.646 0.975 -0.123 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.769 -1.055 0.511 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.885 -0.970 -0.560 0.00 0.00 +0.003 C ATOM 18 C LIG 1 6.141 -1.752 -0.111 0.00 0.00 +0.005 C ATOM 19 C LIG 1 7.189 -0.841 0.522 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.708 0.234 -0.476 0.00 0.00 -0.022 C ATOM 21 C LIG 1 9.013 -0.247 -1.173 0.00 0.00 +0.021 C ATOM 22 C LIG 1 10.094 0.127 -0.189 0.00 0.00 +0.030 C ATOM 23 C LIG 1 11.538 0.117 -0.635 0.00 0.00 +0.015 C ATOM 24 C LIG 1 11.046 -0.928 0.326 0.00 0.00 +0.015 C ATOM 25 C LIG 1 9.576 1.187 0.717 0.00 0.00 +0.140 C ATOM 26 O LIG 1 10.225 1.725 1.597 0.00 0.00 -0.297 OA ATOM 27 C LIG 1 8.159 1.499 0.311 0.00 0.00 +0.081 C ATOM 28 C LIG 1 6.636 0.578 -1.534 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.229 0.480 -0.952 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.706 -0.882 1.612 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -5.058 -0.657 -0.821 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -4.496 -1.268 0.309 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -3.718 -2.423 0.149 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -3.435 -2.909 -1.128 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -3.933 -2.243 -2.241 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -3.638 -2.696 -3.465 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.734 -1.117 -2.103 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -7.240 0.500 -0.420 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -5.876 0.557 -0.742 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -5.266 1.598 -0.989 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -7.852 -1.607 0.830 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -8.096 -0.716 -0.385 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -8.094 -1.516 -1.688 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -7.912 1.811 -0.239 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -8.740 2.184 -1.470 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -8.744 1.893 1.044 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8