REMARK Name = BDB036142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.438 -0.223 -0.614 0.00 0.00 -0.310 N ATOM 2 C LIG 1 2.353 -0.225 -1.570 0.00 0.00 +0.115 C ATOM 3 C LIG 1 1.365 -0.018 -0.407 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.655 -1.298 0.051 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -0.208 -1.001 1.280 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -1.173 0.094 1.078 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 -0.487 1.311 0.623 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.358 1.110 -0.638 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.614 0.383 0.406 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.044 -1.921 -1.401 0.00 0.00 +0.280 A ATOM 11 C LIG 1 4.244 -1.373 -0.391 0.00 0.00 +0.187 A ATOM 12 N LIG 1 4.215 -1.940 0.838 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 4.929 -3.067 0.980 0.00 0.00 +0.247 A ATOM 14 N LIG 1 5.656 -3.662 0.018 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 5.710 -3.079 -1.201 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 5.146 -1.412 -2.674 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 6.779 0.406 -2.229 0.00 0.00 +0.082 A ATOM 18 C LIG 1 5.633 -0.133 -2.833 0.00 0.00 +0.143 A ATOM 19 C LIG 1 4.932 0.642 -3.770 0.00 0.00 +0.050 A ATOM 20 C LIG 1 5.337 1.945 -4.062 0.00 0.00 +0.042 A ATOM 21 C LIG 1 6.467 2.465 -3.444 0.00 0.00 +0.124 A ATOM 22 F LIG 1 6.865 3.709 -3.737 0.00 0.00 -0.205 F ATOM 23 C LIG 1 7.202 1.705 -2.545 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 7.665 -0.189 0.015 0.00 0.00 -0.295 N ATOM 25 C LIG 1 7.678 -0.387 -1.375 0.00 0.00 +0.250 C ATOM 26 O LIG 1 8.428 -1.167 -1.956 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 8.652 -0.974 0.791 0.00 0.00 +0.070 C ATOM 28 C LIG 1 8.258 -1.249 2.244 0.00 0.00 +0.028 C ATOM 29 C LIG 1 10.046 -0.342 0.726 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 7.573 2.066 1.102 0.00 0.00 +0.024 C ATOM 31 C LIG 1 6.819 0.812 0.688 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 -2.303 -0.322 0.230 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 -3.510 0.649 0.241 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -4.081 0.884 1.656 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -5.352 0.077 1.903 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -6.495 0.485 0.941 0.00 0.00 -0.022 C ATOM 37 C LIG 1 -7.568 -0.631 0.907 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -8.924 0.026 0.547 0.00 0.00 +0.034 C ATOM 39 C LIG 1 -9.227 -0.009 -0.964 0.00 0.00 +0.042 C ATOM 40 C LIG 1 -10.724 -0.142 -1.213 0.00 0.00 +0.161 C ATOM 41 O LIG 1 -11.237 -1.362 -0.680 0.00 0.00 -0.380 OA ATOM 42 C LIG 1 -10.723 -1.733 0.598 0.00 0.00 +0.161 C ATOM 43 C LIG 1 -10.086 -0.578 1.358 0.00 0.00 +0.042 C ATOM 44 C LIG 1 -8.677 1.462 0.980 0.00 0.00 +0.140 C ATOM 45 O LIG 1 -9.523 2.348 0.929 0.00 0.00 -0.297 OA ATOM 46 C LIG 1 -7.283 1.687 1.501 0.00 0.00 +0.081 C ATOM 47 C LIG 1 -5.937 0.803 -0.474 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -4.589 0.134 -0.732 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8