REMARK Name = BDB043663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.219 -1.830 0.053 0.00 0.00 +0.221 C ATOM 2 N LIG 1 -1.081 -1.475 -0.218 0.00 0.00 -0.305 N ATOM 3 H LIG 1 -1.396 -1.412 -1.186 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.711 -1.766 1.177 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.022 -2.285 -1.147 0.00 0.00 +0.172 C BRANCH 5 9 ATOM 6 C LIG 1 3.627 1.748 -2.143 0.00 0.00 +0.086 A ATOM 7 C LIG 1 2.671 0.698 -2.348 0.00 0.00 +0.183 A ATOM 8 N LIG 1 2.504 -0.243 -1.374 0.00 0.00 -0.282 N ATOM 9 C LIG 1 1.544 -1.097 -1.862 0.00 0.00 +0.147 A ATOM 10 N LIG 1 1.171 -0.679 -3.061 0.00 0.00 -0.133 NA ATOM 11 C LIG 1 3.242 -0.175 -0.208 0.00 0.00 +0.122 A ATOM 12 C LIG 1 4.115 0.846 -0.055 0.00 0.00 +0.089 A ATOM 13 N LIG 1 1.888 0.457 -3.370 0.00 0.00 -0.128 NA ATOM 14 N LIG 1 4.329 1.807 -1.041 0.00 0.00 -0.246 NA BRANCH 12 15 ATOM 15 C LIG 1 4.910 0.960 1.187 0.00 0.00 +0.020 A ATOM 16 C LIG 1 6.216 1.445 1.149 0.00 0.00 +0.120 A ATOM 17 N LIG 1 7.022 1.591 2.232 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 6.494 1.254 3.426 0.00 0.00 +0.111 A ATOM 19 C LIG 1 5.204 0.782 3.586 0.00 0.00 +0.020 A ATOM 20 C LIG 1 4.404 0.636 2.452 0.00 0.00 +0.013 A ENDBRANCH 12 15 BRANCH 6 21 ATOM 21 C LIG 1 3.846 2.776 -3.228 0.00 0.00 +0.059 C BRANCH 21 23 ATOM 22 C LIG 1 5.164 3.311 -5.309 0.00 0.00 +0.004 C ATOM 23 C LIG 1 4.889 2.278 -4.227 0.00 0.00 +0.003 C ENDBRANCH 21 23 ENDBRANCH 6 21 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -1.961 -0.912 0.804 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 C LIG 1 -2.998 -0.018 0.118 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -3.316 -0.203 -1.065 0.00 0.00 -0.289 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.551 1.132 0.947 0.00 0.00 +0.381 C ATOM 28 F LIG 1 -4.814 1.483 0.527 0.00 0.00 -0.187 F ATOM 29 F LIG 1 -3.727 0.761 2.259 0.00 0.00 -0.187 F BRANCH 27 30 ATOM 30 C LIG 1 -2.606 2.347 0.870 0.00 0.00 +0.290 C ATOM 31 N LIG 1 -3.239 3.579 1.012 0.00 0.00 -0.310 N ATOM 32 H LIG 1 -4.243 3.596 0.845 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -1.386 2.240 0.755 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.503 4.821 0.880 0.00 0.00 +0.101 C ATOM 35 C LIG 1 -3.208 5.956 1.596 0.00 0.00 +0.024 C ENDBRANCH 31 34 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.563 -1.990 1.722 0.00 0.00 +0.033 C BRANCH 36 37 ATOM 37 C LIG 1 -3.166 -3.241 1.042 0.00 0.00 -0.009 C ATOM 38 C LIG 1 -4.431 -2.925 0.220 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -5.413 -4.097 0.113 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.699 -5.440 0.152 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.934 -5.632 1.462 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.468 -4.318 2.097 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 2 24 TORSDOF 12