REMARK Name = BDB037607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.193 -0.400 1.914 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.972 -0.515 0.747 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.486 -0.356 -0.540 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.633 -0.293 -1.375 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.751 -0.360 -0.638 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.026 -0.240 -0.822 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.765 -0.809 0.375 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.342 -0.723 0.607 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.202 -0.299 1.723 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.971 0.122 2.595 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.272 1.224 -1.140 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.111 2.299 -0.316 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.218 3.613 -0.658 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.937 3.865 -1.818 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.249 5.127 -2.139 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.340 2.826 -2.644 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.014 1.512 -2.304 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.274 -1.351 1.477 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.644 -1.094 1.321 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.573 -1.718 2.156 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.142 -2.616 3.130 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.785 -2.903 3.263 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.851 -2.280 2.433 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.201 -0.533 0.323 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.597 -0.068 1.135 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.013 -1.100 -0.627 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.599 -1.852 -1.500 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.455 -0.762 -0.539 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.885 0.508 -0.132 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.257 0.807 -0.070 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.186 -0.187 -0.414 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.757 -1.449 -0.831 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.394 -1.734 -0.902 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.708 2.179 0.370 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.041 2.396 0.196 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.461 2.404 1.690 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.076 3.178 -0.305 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.344 -0.750 4.395 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.722 0.102 3.190 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.755 -0.104 -2.872 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -2.071 -1.216 -3.661 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -2.203 1.228 -3.241 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -2.259 1.890 -2.458 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -2.273 1.730 -4.478 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -2.341 2.161 -5.548 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9