REMARK Name = BDB041701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.418 -0.992 -1.051 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.079 -0.610 0.283 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.191 0.456 0.070 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.252 0.380 0.701 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.892 1.552 -0.763 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.824 1.402 -1.660 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.326 2.268 -2.636 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.043 1.923 -2.947 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.944 0.656 -2.542 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.044 0.264 -1.760 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.988 -2.461 -0.004 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.161 -1.655 -0.030 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.175 -1.860 -0.981 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.004 -2.890 -1.923 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.142 -3.685 -1.916 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.136 -3.467 -0.965 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.075 -2.212 1.010 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.171 -1.552 -0.098 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.996 -1.215 0.523 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.710 -0.248 0.544 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.609 -2.690 -0.202 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.277 0.428 -1.524 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.907 -0.383 -0.655 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.367 -0.289 -0.306 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.603 0.257 1.043 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.005 0.020 1.450 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.301 0.628 2.830 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.038 2.038 2.838 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.668 2.279 2.498 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.330 1.709 1.110 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.983 3.239 -3.439 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.361 3.158 -3.688 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.977 4.099 -4.516 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.222 5.108 -5.114 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.846 5.170 -4.899 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.223 4.232 -4.074 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.674 -1.761 0.974 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.669 -1.888 0.837 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.118 -2.272 2.123 0.00 0.00 +0.263 C ATOM 40 O LIG 1 -2.038 -1.882 2.551 0.00 0.00 -0.269 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.904 -3.283 2.790 0.00 0.00 +0.132 A ATOM 42 N LIG 1 -3.549 -3.860 4.000 0.00 0.00 -0.167 N ATOM 43 N LIG 1 -4.461 -4.786 4.423 0.00 0.00 -0.172 NA ATOM 44 C LIG 1 -5.383 -4.800 3.465 0.00 0.00 +0.135 A ATOM 45 C LIG 1 -5.093 -3.897 2.432 0.00 0.00 +0.054 A BRANCH 42 46 ATOM 46 C LIG 1 -2.348 -3.558 4.804 0.00 0.00 +0.507 C ATOM 47 F LIG 1 -1.200 -3.848 4.137 0.00 0.00 -0.149 F ATOM 48 F LIG 1 -2.302 -2.251 5.177 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -2.304 -4.279 5.961 0.00 0.00 -0.149 F ENDBRANCH 42 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -4.588 2.803 -0.456 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -4.087 3.424 0.843 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11