REMARK Name = BDB039450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.634 -0.499 -0.364 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.076 0.673 0.112 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.637 1.669 0.519 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.622 0.492 0.086 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.354 -0.807 -0.329 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.046 -1.251 -0.437 0.00 0.00 +0.018 A ATOM 7 C LIG 1 -0.017 -0.372 -0.121 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.311 0.944 0.292 0.00 0.00 +0.133 A ATOM 9 F LIG 1 -0.663 1.823 0.577 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.627 1.391 0.405 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.631 -1.534 -0.581 0.00 0.00 +0.144 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.417 -0.834 -0.238 0.00 0.00 +0.076 A ATOM 13 N LIG 1 -1.646 -1.683 -1.271 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 -2.920 -2.095 -1.368 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -3.990 -1.762 -0.545 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.123 -2.458 -1.057 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -4.717 -3.177 -2.161 0.00 0.00 +0.085 A ATOM 18 C LIG 1 -3.744 -0.884 0.529 0.00 0.00 -0.021 A ATOM 19 N LIG 1 -3.378 -2.945 -2.337 0.00 0.00 -0.346 N ATOM 20 H LIG 1 -2.792 -3.329 -3.064 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 -2.412 -0.440 0.664 0.00 0.00 +0.034 A BRANCH 18 22 ATOM 22 C LIG 1 -4.800 -0.433 1.512 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -5.472 0.835 1.237 0.00 0.00 -0.298 NA ATOM 24 C LIG 1 -4.640 2.030 1.272 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -5.601 3.106 0.787 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -6.618 2.370 -0.081 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -6.215 0.903 -0.015 0.00 0.00 +0.085 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 7 12 BRANCH 1 34 ATOM 28 O LIG 1 8.831 1.767 1.363 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 8.009 1.030 0.824 0.00 0.00 +0.219 C ATOM 30 N LIG 1 7.532 -0.075 1.479 0.00 0.00 -0.255 N ATOM 31 H LIG 1 7.847 -0.177 2.433 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 6.569 -0.959 1.068 0.00 0.00 +0.240 C ATOM 33 O LIG 1 6.113 -1.797 1.848 0.00 0.00 -0.273 OA ATOM 34 C LIG 1 6.058 -0.820 -0.366 0.00 0.00 +0.163 C ATOM 35 C LIG 1 6.935 0.069 -1.245 0.00 0.00 +0.041 C ATOM 36 C LIG 1 7.465 1.312 -0.554 0.00 0.00 +0.098 C ENDBRANCH 1 34 TORSDOF 4