REMARK Name = BDB005184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.730 -0.717 -0.892 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.852 0.213 0.333 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.687 -0.286 1.497 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.667 0.664 1.792 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.574 0.508 2.817 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.489 -0.666 3.564 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.526 -1.648 3.272 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.592 -0.927 4.861 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.590 1.719 0.897 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.213 2.513 0.864 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.616 -1.462 2.226 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.593 1.515 -0.048 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.361 2.245 -0.997 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.365 0.517 0.647 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.383 -0.754 0.180 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.622 -1.615 -0.504 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.177 -1.994 -1.348 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.044 1.022 2.047 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.070 2.405 2.295 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.353 3.241 1.284 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.197 2.925 3.562 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.163 4.624 3.838 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.494 2.067 4.616 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.519 0.691 4.397 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.250 0.173 3.125 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.532 -0.414 -0.796 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.508 0.406 -0.266 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.506 0.581 0.732 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.577 -0.865 -1.939 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.693 0.773 -1.027 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.261 2.099 -0.511 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.531 2.499 -1.261 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.588 1.394 -1.264 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.020 0.048 -1.715 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.747 -0.339 -0.963 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 7.169 1.271 0.032 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.485 1.000 0.664 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.017 -1.482 -1.262 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.129 -0.949 -3.753 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.125 -2.072 -2.700 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -1.998 -3.061 -3.024 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.469 -2.825 -2.797 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6