REMARK Name = BDB021797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.027 0.466 1.313 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.843 1.812 1.640 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.045 2.529 0.785 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.102 2.129 -0.127 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.370 2.297 2.642 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 1.444 -0.748 -2.000 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 -0.010 -0.942 -2.140 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -0.781 -0.068 -1.151 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.306 -0.330 0.284 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.221 -0.280 0.413 0.00 0.00 +0.038 C ATOM 11 C LIG 1 1.888 -1.148 -0.655 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 2.147 -1.503 -3.056 0.00 0.00 +0.085 C BRANCH 12 13 ATOM 13 C LIG 1 3.653 -1.227 -3.153 0.00 0.00 +0.028 C BRANCH 13 14 ATOM 14 C LIG 1 3.980 0.257 -3.328 0.00 0.00 +0.090 C BRANCH 14 16 ATOM 15 C LIG 1 6.619 0.639 -3.539 0.00 0.00 +0.004 C ATOM 16 C LIG 1 5.434 0.464 -3.448 0.00 0.00 -0.106 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 0.408 3.857 0.942 0.00 0.00 +0.035 A ATOM 18 C LIG 1 0.984 4.477 -0.175 0.00 0.00 +0.035 A ATOM 19 C LIG 1 1.458 5.802 -0.109 0.00 0.00 +0.057 A ATOM 20 C LIG 1 1.360 6.500 1.102 0.00 0.00 +0.012 A ATOM 21 C LIG 1 0.808 5.882 2.222 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.338 4.567 2.141 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 2.088 6.437 -1.321 0.00 0.00 +0.417 C ATOM 24 F LIG 1 1.354 6.247 -2.455 0.00 0.00 -0.166 F ATOM 25 F LIG 1 3.323 5.931 -1.589 0.00 0.00 -0.166 F ATOM 26 F LIG 1 2.253 7.784 -1.206 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -1.968 -0.284 2.164 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -3.125 -0.875 1.377 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -3.320 -2.259 1.158 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -4.372 -2.665 0.325 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -5.234 -1.735 -0.264 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.067 -0.379 -0.025 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.021 0.047 0.789 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 N LIG 1 -2.491 -3.208 1.807 0.00 0.00 -0.285 N ATOM 35 H LIG 1 -1.883 -2.865 2.535 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.412 -4.573 1.566 0.00 0.00 +0.217 C ATOM 37 O LIG 1 -2.927 -5.184 0.639 0.00 0.00 -0.275 OA BRANCH 36 38 ATOM 38 C LIG 1 -1.547 -5.266 2.609 0.00 0.00 +0.093 C ATOM 39 C LIG 1 -1.468 -6.769 2.398 0.00 0.00 +0.013 C ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11