REMARK Name = BDB042897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.135 1.321 -0.747 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.059 1.513 0.134 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.022 2.599 0.939 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.061 3.442 0.828 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.087 3.322 -0.035 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.119 2.244 -0.849 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.956 0.628 0.149 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.918 1.075 -0.811 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.393 1.038 -0.022 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.582 1.863 -0.581 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.008 0.647 -1.301 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.299 -0.193 -0.312 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.025 1.242 1.423 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.342 0.473 1.482 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.464 0.379 -1.374 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -3.951 0.955 -2.746 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -5.102 0.155 -3.367 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.297 2.446 -2.720 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.298 0.794 -0.130 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.735 0.259 -0.111 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -6.385 0.470 1.270 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -7.744 -0.052 1.460 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 -8.640 0.201 0.338 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -7.871 -1.417 1.999 0.00 0.00 +0.050 C ATOM 25 C LIG 1 -7.457 -1.454 3.476 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -7.133 -2.506 1.218 0.00 0.00 +0.024 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 4.257 0.272 -1.629 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 4.690 -1.578 -0.057 0.00 0.00 +0.082 A ATOM 29 C LIG 1 4.044 -1.002 -1.159 0.00 0.00 +0.143 A ATOM 30 C LIG 1 3.155 -1.779 -1.914 0.00 0.00 +0.050 A ATOM 31 C LIG 1 2.864 -3.089 -1.532 0.00 0.00 +0.042 A ATOM 32 C LIG 1 3.474 -3.626 -0.405 0.00 0.00 +0.124 A ATOM 33 F LIG 1 3.189 -4.882 -0.037 0.00 0.00 -0.205 F ATOM 34 C LIG 1 4.386 -2.888 0.337 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 7.025 -0.849 0.307 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.699 -0.873 0.750 0.00 0.00 +0.250 C ATOM 37 O LIG 1 5.306 -0.401 1.814 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 8.058 -0.194 1.135 0.00 0.00 +0.070 C ATOM 39 C LIG 1 7.819 1.306 1.309 0.00 0.00 +0.028 C ATOM 40 C LIG 1 8.251 -0.893 2.482 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 7.783 -0.406 -2.019 0.00 0.00 +0.024 C ATOM 42 C LIG 1 7.479 -1.449 -0.954 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 13