REMARK Name = BDB038804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.073 -0.555 -0.588 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -2.816 0.377 0.165 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.828 1.128 -0.470 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -4.125 0.968 -1.832 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.349 0.049 -2.559 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.338 -0.702 -1.948 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.536 0.618 1.595 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -3.389 0.120 2.620 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.040 0.483 3.939 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.824 0.094 4.957 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.917 1.246 4.256 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.086 1.696 3.243 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.397 1.389 1.923 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -4.684 -0.772 2.325 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -4.548 -2.044 1.430 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -5.649 -2.691 2.288 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.207 -1.751 3.423 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -5.244 1.752 -2.538 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.593 2.727 -3.542 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -6.138 2.579 -1.590 0.00 0.00 +0.027 C BRANCH 18 21 ATOM 21 C LIG 1 -6.209 0.816 -3.292 0.00 0.00 +0.315 C ATOM 22 O LIG 1 -6.665 1.046 -4.401 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.572 -0.295 -2.604 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -6.122 -0.393 -1.742 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 25 ATOM 25 O LIG 1 -1.140 -1.270 0.114 0.00 0.00 -0.488 OA BRANCH 25 28 ATOM 26 C LIG 1 1.760 -1.150 0.167 0.00 0.00 +0.077 C ATOM 27 C LIG 1 0.957 -1.450 -1.101 0.00 0.00 +0.066 C ATOM 28 C LIG 1 -0.272 -2.176 -0.566 0.00 0.00 +0.175 C ATOM 29 C LIG 1 0.325 -3.106 0.492 0.00 0.00 +0.046 C ATOM 30 C LIG 1 1.520 -2.355 1.082 0.00 0.00 +0.026 C BRANCH 26 32 ATOM 31 C LIG 1 3.634 0.258 -0.632 0.00 0.00 +0.252 C ATOM 32 N LIG 1 3.167 -0.933 -0.098 0.00 0.00 -0.310 N ATOM 33 H LIG 1 3.774 -1.739 -0.220 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 2.917 1.240 -0.804 0.00 0.00 -0.272 OA BRANCH 31 38 ATOM 35 C LIG 1 8.057 1.713 0.943 0.00 0.00 +0.012 C ATOM 36 C LIG 1 7.458 0.527 0.156 0.00 0.00 -0.019 C ATOM 37 C LIG 1 5.918 0.501 0.387 0.00 0.00 +0.059 C ATOM 38 C LIG 1 5.144 0.231 -0.906 0.00 0.00 +0.199 C ATOM 39 F LIG 1 5.502 -1.026 -1.335 0.00 0.00 -0.231 F ATOM 40 C LIG 1 5.541 1.250 -1.993 0.00 0.00 +0.131 C ATOM 41 N LIG 1 6.964 1.651 -2.004 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 7.266 1.794 -2.966 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 7.808 0.656 -1.349 0.00 0.00 +0.087 C ATOM 44 C LIG 1 8.089 -0.772 0.695 0.00 0.00 +0.012 C ENDBRANCH 31 38 ENDBRANCH 26 32 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 9