REMARK Name = BDB030351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 2.538 -0.237 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.809 3.011 -1.371 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.486 4.214 -1.869 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.803 2.261 -2.002 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.341 2.767 -3.122 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.201 1.005 -1.517 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.544 0.530 -0.356 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.530 1.288 0.270 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.904 -0.805 0.210 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.812 -0.912 1.588 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -1.946 -0.076 2.146 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.284 -1.702 -0.538 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.467 -2.059 2.106 0.00 0.00 -0.277 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.470 -3.003 2.505 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 C LIG 1 -2.143 -4.337 2.804 0.00 0.00 +0.186 C BRANCH 15 16 ATOM 16 O LIG 1 -1.195 -5.266 3.320 0.00 0.00 -0.393 OA ATOM 17 H LIG 1 -1.660 -6.115 3.417 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -3.254 0.255 -2.088 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.154 -0.759 -1.932 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.405 0.584 -2.825 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -5.026 -0.412 -3.599 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -4.529 -1.662 -3.586 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.152 -0.158 -4.380 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -6.684 1.127 -4.398 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -8.360 1.540 -5.553 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -6.097 2.139 -3.638 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.966 1.864 -2.857 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 0.917 3.391 0.418 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 4.035 1.234 0.476 0.00 0.00 +0.175 A ATOM 30 C LIG 1 2.943 1.950 -0.003 0.00 0.00 +0.168 A ATOM 31 F LIG 1 2.674 1.970 -1.317 0.00 0.00 -0.202 F ATOM 32 C LIG 1 2.134 2.642 0.897 0.00 0.00 -0.003 A ATOM 33 C LIG 1 2.489 2.611 2.250 0.00 0.00 +0.026 A ATOM 34 C LIG 1 3.610 1.882 2.633 0.00 0.00 +0.113 A ATOM 35 N LIG 1 4.386 1.185 1.776 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 4.810 0.418 -0.394 0.00 0.00 -0.187 N ATOM 37 H LIG 1 4.839 0.825 -1.328 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 4.189 -1.128 -0.581 0.00 0.00 +0.110 S ATOM 39 O LIG 1 4.982 -1.776 -1.598 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 2.751 -1.067 -0.687 0.00 0.00 -0.138 OA BRANCH 38 41 ATOM 41 N LIG 1 4.544 -1.860 0.878 0.00 0.00 -0.177 NA ATOM 42 H LIG 1 4.049 -2.752 0.927 0.00 0.00 +0.149 HD BRANCH 41 44 ATOM 43 C LIG 1 6.084 -2.459 2.662 0.00 0.00 +0.022 C ATOM 44 C LIG 1 5.971 -1.978 1.226 0.00 0.00 +0.104 C ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 13