REMARK Name = BDB018010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.631 0.125 0.323 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.394 -0.456 0.655 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.067 -0.821 1.784 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.477 -0.771 -0.529 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.004 -0.921 -0.104 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.796 -0.350 -1.299 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.253 -0.017 -1.043 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.062 -0.648 -1.991 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.437 -0.529 -2.011 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.021 0.247 -1.013 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.239 0.864 -0.025 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.732 0.435 -0.977 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.297 -1.428 -2.841 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -3.649 -2.018 -3.579 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.846 0.726 -0.032 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.921 0.731 -1.829 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -1.955 -1.392 -2.490 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.079 -2.044 -3.042 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.468 0.284 -1.646 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.594 1.303 -1.546 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.844 0.591 -1.050 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.444 -2.290 0.396 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -2.325 -2.368 1.489 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.752 -1.233 2.068 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.771 -3.595 1.981 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -3.860 -3.664 3.314 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -2.342 -4.779 1.389 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.469 -4.727 0.303 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.025 -3.495 -0.188 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 30 C LIG 1 6.098 0.474 1.751 0.00 0.00 +0.061 A ATOM 31 C LIG 1 5.039 0.324 0.839 0.00 0.00 +0.038 A ATOM 32 C LIG 1 3.703 0.273 1.273 0.00 0.00 +0.037 A ATOM 33 C LIG 1 3.467 0.374 2.651 0.00 0.00 +0.023 A ATOM 34 C LIG 1 4.516 0.523 3.565 0.00 0.00 +0.003 A ATOM 35 C LIG 1 5.832 0.575 3.117 0.00 0.00 +0.015 A BRANCH 30 37 ATOM 36 O LIG 1 8.484 0.631 2.034 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.513 0.521 1.309 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.648 0.435 -0.027 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.618 0.477 -0.163 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 1 32 BRANCH 16 40 ATOM 40 C LIG 1 -1.257 2.127 -1.622 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.094 2.658 -0.226 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.004 3.759 0.271 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -0.565 4.060 -0.015 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6