REMARK Name = BDB022633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.314 -0.982 0.824 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.070 -1.801 0.266 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.563 -0.473 0.524 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.417 -1.266 -0.251 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.665 -0.835 -0.586 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.221 -1.847 -1.343 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.197 -2.834 -1.401 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.092 0.380 -0.163 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.265 1.096 0.554 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.086 -2.482 -0.744 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.994 0.692 0.913 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.589 -1.883 -1.952 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.464 -2.955 -1.300 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.533 -2.083 -3.468 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.604 2.331 1.026 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -2.957 2.658 1.732 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.941 2.896 1.089 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.519 3.171 -0.296 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.889 3.835 -0.176 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.573 3.514 1.038 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.327 2.179 1.469 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -5.888 2.054 1.951 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.795 -0.112 1.152 0.00 0.00 +0.142 C BRANCH 23 27 ATOM 24 C LIG 1 4.377 -1.445 1.327 0.00 0.00 +0.069 A ATOM 25 C LIG 1 3.234 -0.718 0.958 0.00 0.00 +0.149 A ATOM 26 F LIG 1 3.339 0.206 -0.012 0.00 0.00 -0.203 F ATOM 27 C LIG 1 1.991 -0.926 1.565 0.00 0.00 +0.007 A ATOM 28 C LIG 1 1.903 -1.880 2.588 0.00 0.00 +0.008 A ATOM 29 C LIG 1 3.028 -2.611 2.967 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.260 -2.397 2.339 0.00 0.00 +0.026 A BRANCH 24 32 ATOM 31 C LIG 1 6.824 -1.732 0.808 0.00 0.00 +0.238 C ATOM 32 N LIG 1 5.576 -1.155 0.640 0.00 0.00 -0.282 N ATOM 33 H LIG 1 5.504 -0.419 -0.071 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 7.071 -2.634 1.614 0.00 0.00 -0.273 OA BRANCH 31 37 ATOM 35 C LIG 1 7.276 1.205 -0.791 0.00 0.00 +0.239 C ATOM 36 N LIG 1 8.099 0.315 -0.159 0.00 0.00 -0.286 N ATOM 37 C LIG 1 7.920 -1.152 -0.148 0.00 0.00 +0.164 C ATOM 38 C LIG 1 9.384 -1.208 0.334 0.00 0.00 +0.051 C ATOM 39 C LIG 1 9.552 0.237 -0.137 0.00 0.00 +0.111 C ATOM 40 O LIG 1 6.136 0.904 -1.135 0.00 0.00 -0.271 OA BRANCH 35 42 ATOM 41 C LIG 1 7.151 3.489 -1.676 0.00 0.00 +0.013 C ATOM 42 C LIG 1 7.844 2.561 -1.004 0.00 0.00 +0.060 C ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 24 32 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 9