REMARK Name = BDB039947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.214 -0.394 -0.249 0.00 0.00 -0.248 N ATOM 2 C LIG 1 1.029 0.693 -0.525 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.830 1.890 -0.431 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.308 0.144 -0.997 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.442 0.825 -1.400 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.551 0.073 -1.812 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.469 -1.342 -1.810 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.307 -2.022 -1.394 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.227 -1.245 -0.988 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.874 -1.663 -0.504 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.969 -1.645 0.830 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.694 -1.595 0.402 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.113 -0.385 0.221 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -1.797 0.799 0.474 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.113 0.755 0.951 0.00 0.00 -0.038 A ATOM 16 C LIG 1 -3.688 -0.501 1.144 0.00 0.00 +0.047 A BRANCH 11 17 ATOM 17 N LIG 1 -3.514 -2.923 0.945 0.00 0.00 -0.327 N ATOM 18 H LIG 1 -2.782 -3.551 0.619 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -5.308 -4.529 0.671 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -4.790 -3.152 0.252 0.00 0.00 +0.066 C ATOM 21 C LIG 1 -4.615 -3.101 -1.267 0.00 0.00 +0.027 C ENDBRANCH 17 20 ENDBRANCH 11 17 BRANCH 15 22 ATOM 22 C LIG 1 -3.875 2.046 1.199 0.00 0.00 +0.023 C ATOM 23 C LIG 1 -4.589 2.067 2.556 0.00 0.00 +0.013 C BRANCH 22 24 ATOM 24 C LIG 1 -4.795 2.441 0.019 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 -6.022 1.603 -0.138 0.00 0.00 +0.134 A ATOM 26 N LIG 1 -7.296 1.984 0.202 0.00 0.00 -0.320 N ATOM 27 C LIG 1 -7.726 3.241 0.750 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -8.103 0.928 -0.096 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -7.383 -0.043 -0.604 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -6.081 0.389 -0.652 0.00 0.00 -0.135 NA ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 15 22 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.226 -3.525 -1.395 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.907 -4.027 -0.172 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.276 -3.990 -2.251 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.389 -4.133 -1.758 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.820 0.767 -2.266 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 6.837 1.016 -1.254 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.466 1.944 -0.184 0.00 0.00 +0.091 C ATOM 38 C LIG 1 7.586 1.721 0.809 0.00 0.00 -0.015 C ATOM 39 C LIG 1 8.321 2.895 1.420 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.392 2.077 2.268 0.00 0.00 +0.009 C ATOM 41 C LIG 1 8.344 0.480 0.422 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.431 -0.158 -0.620 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9