REMARK Name = BDB038807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.691 -0.749 1.924 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.924 -1.801 1.399 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.538 -1.670 1.157 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.897 -0.454 1.474 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.647 0.597 2.003 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.022 0.450 2.225 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.802 -2.814 0.578 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -0.974 -3.197 -0.783 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.256 -4.341 -1.194 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -0.406 -4.794 -2.449 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.602 -5.054 -0.358 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.772 -4.649 0.956 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.070 -3.541 1.421 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -1.942 -2.425 -1.799 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -1.821 -0.876 -1.949 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.230 -1.052 -3.422 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -1.641 -2.471 -3.331 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 C LIG 1 -5.207 -0.868 2.181 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -5.840 -2.171 1.645 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -5.415 -0.845 3.711 0.00 0.00 +0.025 C BRANCH 18 23 ATOM 21 N LIG 1 -7.011 0.904 2.121 0.00 0.00 -0.189 N ATOM 22 H LIG 1 -7.268 0.670 3.075 0.00 0.00 +0.176 HD ATOM 23 C LIG 1 -5.959 0.268 1.434 0.00 0.00 +0.242 C ATOM 24 O LIG 1 -5.665 0.604 0.292 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 S LIG 1 -8.152 1.868 1.400 0.00 0.00 +0.048 S ATOM 26 O LIG 1 -9.007 2.284 2.497 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -8.707 1.144 0.278 0.00 0.00 -0.155 OA BRANCH 25 29 ATOM 28 C LIG 1 -8.190 4.325 0.210 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -7.224 3.310 0.817 0.00 0.00 +0.145 C ATOM 30 C LIG 1 -6.408 3.944 1.940 0.00 0.00 +0.033 C ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 18 23 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 O LIG 1 0.448 -0.404 1.217 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 1.167 0.809 1.428 0.00 0.00 +0.175 C ATOM 33 C LIG 1 2.658 0.472 1.415 0.00 0.00 +0.066 C ATOM 34 C LIG 1 2.989 0.288 -0.069 0.00 0.00 +0.077 C ATOM 35 C LIG 1 1.962 1.137 -0.833 0.00 0.00 +0.026 C ATOM 36 C LIG 1 1.043 1.744 0.228 0.00 0.00 +0.046 C BRANCH 34 37 ATOM 37 N LIG 1 4.357 0.673 -0.365 0.00 0.00 -0.310 N ATOM 38 H LIG 1 4.719 1.526 0.051 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.971 0.279 -1.545 0.00 0.00 +0.252 C ATOM 40 O LIG 1 4.463 -0.509 -2.337 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 6.356 0.893 -1.724 0.00 0.00 +0.200 C ATOM 42 C LIG 1 7.398 0.223 -0.846 0.00 0.00 +0.073 C ATOM 43 C LIG 1 8.685 0.564 -1.563 0.00 0.00 +0.023 C ATOM 44 C LIG 1 9.580 1.717 -1.026 0.00 0.00 +0.022 C ATOM 45 C LIG 1 10.817 0.892 -1.443 0.00 0.00 +0.004 C ATOM 46 C LIG 1 9.918 -0.364 -1.432 0.00 0.00 +0.022 C ATOM 47 N LIG 1 8.406 0.794 -2.999 0.00 0.00 -0.307 NA ATOM 48 H LIG 1 8.704 1.708 -3.343 0.00 0.00 +0.123 HD ATOM 49 C LIG 1 6.932 0.710 -3.124 0.00 0.00 +0.131 C ATOM 50 F LIG 1 6.340 2.229 -1.410 0.00 0.00 -0.231 F ENDBRANCH 39 41 ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 10