REMARK Name = BDB041671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.642 -1.952 -0.685 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.940 -2.434 0.429 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.145 -1.665 1.257 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.428 -2.595 2.030 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.766 -3.853 1.740 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.164 -0.181 1.187 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -1.444 0.259 -0.262 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.888 -3.719 0.975 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.539 -0.576 -0.985 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.178 -0.066 -1.916 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.137 0.349 1.757 0.00 0.00 -0.001 A ATOM 12 C LIG 1 1.381 0.139 1.144 0.00 0.00 +0.148 A ATOM 13 F LIG 1 1.448 -0.584 0.012 0.00 0.00 -0.203 F ATOM 14 C LIG 1 2.577 0.646 1.677 0.00 0.00 +0.070 A ATOM 15 C LIG 1 2.520 1.395 2.851 0.00 0.00 +0.026 A ATOM 16 C LIG 1 1.292 1.624 3.477 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.113 1.108 2.937 0.00 0.00 +0.007 A BRANCH 14 18 ATOM 18 N LIG 1 3.766 0.358 0.972 0.00 0.00 -0.280 N ATOM 19 H LIG 1 3.638 -0.217 0.147 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.048 0.715 1.310 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.412 1.310 2.317 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.090 0.256 0.350 0.00 0.00 +0.064 C ATOM 23 C LIG 1 5.920 0.126 -0.976 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 7.014 -0.290 -1.915 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 7.173 0.672 -3.013 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 7.777 1.925 -2.547 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.005 0.093 -4.072 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -2.870 -4.746 1.024 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.472 -6.065 1.284 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.428 -7.079 1.375 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.782 -6.778 1.234 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.186 -5.461 1.013 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.235 -4.442 0.918 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -1.698 1.698 -0.450 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -1.547 2.026 -1.397 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.680 2.363 0.252 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -3.313 1.868 1.176 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.984 3.750 -0.198 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -4.268 4.262 0.034 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.603 5.565 -0.368 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -3.622 6.356 -0.986 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.337 5.854 -1.206 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.016 4.555 -0.811 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -5.981 6.117 -0.098 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -6.957 5.170 -0.148 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.353 7.080 -0.988 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.075 6.691 1.133 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -2.261 -3.036 -2.877 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.237 -2.788 -1.732 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10