REMARK Name = BDB038840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.493 -1.143 -1.117 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -3.482 0.245 -1.291 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.272 0.962 -1.309 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.063 0.249 -1.161 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.076 -1.143 -1.021 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.288 -1.836 -0.992 0.00 0.00 +0.012 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.294 2.429 -1.486 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.643 3.303 -0.413 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.592 4.682 -0.710 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -2.877 5.581 0.242 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.243 5.185 -1.964 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.920 4.316 -2.993 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.944 2.947 -2.753 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -3.052 2.732 1.038 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -1.885 2.267 1.964 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.010 3.617 2.695 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.471 3.658 2.216 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 22 ATOM 18 C LIG 1 -7.357 -3.831 -2.555 0.00 0.00 +0.172 C ATOM 19 N LIG 1 -6.448 -3.036 -1.767 0.00 0.00 -0.274 N ATOM 20 N LIG 1 -6.781 -2.712 -0.508 0.00 0.00 -0.175 NA ATOM 21 C LIG 1 -5.723 -2.025 -0.039 0.00 0.00 +0.087 A ATOM 22 C LIG 1 -4.748 -1.855 -1.069 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -5.248 -2.532 -2.159 0.00 0.00 +0.116 A BRANCH 21 24 ATOM 24 C LIG 1 -5.753 -1.507 1.391 0.00 0.00 +0.106 C ATOM 25 C LIG 1 -4.357 -1.266 1.994 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -6.534 -0.180 1.436 0.00 0.00 +0.029 C BRANCH 24 27 ATOM 27 C LIG 1 -6.384 -2.577 2.293 0.00 0.00 +0.316 C ATOM 28 O LIG 1 -5.932 -3.693 2.519 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 -7.511 -2.196 2.932 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 -7.782 -3.007 3.409 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 22 BRANCH 4 31 ATOM 31 O LIG 1 0.096 0.983 -1.221 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 1.188 0.537 -0.408 0.00 0.00 +0.175 C ATOM 33 C LIG 1 2.226 -0.177 -1.284 0.00 0.00 +0.066 C ATOM 34 C LIG 1 3.325 0.859 -1.589 0.00 0.00 +0.077 C ATOM 35 C LIG 1 2.782 2.189 -1.070 0.00 0.00 +0.026 C ATOM 36 C LIG 1 1.908 1.783 0.106 0.00 0.00 +0.046 C BRANCH 34 37 ATOM 37 N LIG 1 4.576 0.513 -0.927 0.00 0.00 -0.310 N ATOM 38 H LIG 1 5.023 1.202 -0.329 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.401 -0.491 -1.410 0.00 0.00 +0.252 C ATOM 40 O LIG 1 5.079 -1.240 -2.327 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 6.706 -0.608 -0.628 0.00 0.00 +0.200 C ATOM 42 C LIG 1 6.530 -1.434 0.635 0.00 0.00 +0.073 C ATOM 43 C LIG 1 7.946 -1.879 0.917 0.00 0.00 +0.023 C ATOM 44 C LIG 1 8.233 -3.127 1.785 0.00 0.00 +0.022 C ATOM 45 C LIG 1 9.451 -2.388 2.378 0.00 0.00 +0.004 C ATOM 46 C LIG 1 8.804 -1.062 1.921 0.00 0.00 +0.022 C ATOM 47 N LIG 1 8.697 -1.954 -0.353 0.00 0.00 -0.307 NA ATOM 48 H LIG 1 8.985 -2.886 -0.652 0.00 0.00 +0.123 HD ATOM 49 C LIG 1 7.802 -1.364 -1.375 0.00 0.00 +0.131 C ATOM 50 F LIG 1 7.162 0.633 -0.262 0.00 0.00 -0.231 F ENDBRANCH 39 41 ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 10