REMARK Name = BDB033255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.018 0.277 1.205 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.029 -0.522 2.411 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.722 -1.169 1.899 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.935 -2.428 1.042 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.364 -3.232 0.898 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.536 -2.352 0.913 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.698 -1.709 2.233 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.367 -1.398 2.939 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.579 0.161 1.115 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.710 2.231 -0.091 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.671 1.531 1.111 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.252 2.024 2.229 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.813 3.239 2.144 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.856 4.015 1.056 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.294 3.482 -0.046 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -2.147 1.833 -1.273 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -3.950 0.361 -2.134 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -2.609 0.679 -1.869 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -1.601 -0.176 -2.343 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -1.920 -1.351 -3.022 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.251 -1.653 -3.273 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.560 -2.767 -3.948 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.264 -0.800 -2.860 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -7.232 3.003 -0.315 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.366 1.723 -1.141 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.146 0.892 -1.091 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.060 1.298 -1.870 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -5.001 2.390 -2.435 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -6.247 -0.367 -0.329 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -6.207 -0.124 1.183 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -7.503 -1.167 -0.752 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -8.610 -0.389 -1.228 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -8.625 0.942 -0.714 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.752 -3.091 0.507 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.003 -2.204 0.281 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.561 -1.791 1.532 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.570 -0.783 1.380 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.577 -1.075 0.247 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.502 -2.544 -0.163 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.074 -2.983 -0.499 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.283 -0.223 -0.921 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 5.386 -0.289 -1.399 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 7.529 0.354 -1.881 0.00 0.00 +0.059 S ATOM 44 O LIG 1 8.576 -0.642 -1.912 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 6.909 0.847 -3.091 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 8.093 1.755 -0.952 0.00 0.00 +0.105 A ATOM 47 C LIG 1 7.331 2.927 -0.954 0.00 0.00 +0.028 A ATOM 48 C LIG 1 7.784 4.042 -0.248 0.00 0.00 +0.002 A ATOM 49 C LIG 1 8.996 3.985 0.443 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.758 2.814 0.433 0.00 0.00 +0.002 A ATOM 51 C LIG 1 9.310 1.695 -0.268 0.00 0.00 +0.028 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9