REMARK Name = BDB038504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.941 2.460 -0.782 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.631 2.162 -0.800 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.204 1.032 -0.185 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.094 0.153 0.419 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.464 0.436 0.402 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.881 1.628 -0.195 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.182 0.794 -0.206 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.880 -0.212 0.446 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.504 -1.087 1.201 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.294 -0.042 0.083 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.378 -0.815 0.461 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.646 -0.453 -0.016 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.758 0.669 -0.879 0.00 0.00 +0.019 A ATOM 14 C LIG 1 3.645 1.449 -1.252 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.407 1.067 -0.749 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.056 1.674 -0.963 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.778 2.636 -2.168 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.112 2.458 -3.342 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.264 3.770 -1.618 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.063 2.931 -2.502 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.902 -1.250 0.302 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 O LIG 1 6.100 -2.148 -0.793 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 5.310 -2.713 -0.846 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 5.876 -2.020 1.657 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 7.141 -2.575 2.183 0.00 0.00 -0.306 NA ATOM 26 C LIG 1 7.765 -3.532 1.272 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.091 -1.536 2.570 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.444 -0.496 0.985 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.664 -1.801 0.480 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.576 -2.656 1.127 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.294 -2.227 2.246 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.099 -0.935 2.734 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -5.182 -0.083 2.113 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -3.960 -2.336 -0.686 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.045 -1.887 -1.982 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -4.869 -0.841 -2.523 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.226 -2.687 -2.720 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.691 -3.600 -1.947 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -3.165 -3.391 -0.674 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -7.229 -3.106 2.886 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -7.999 -3.803 3.402 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 1 42 ATOM 42 N LIG 1 -3.301 3.636 -1.443 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -2.413 4.014 -1.775 0.00 0.00 +0.147 HD BRANCH 42 45 ATOM 44 C LIG 1 -4.211 5.890 -1.391 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -4.004 4.605 -0.605 0.00 0.00 +0.099 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11