REMARK Name = BDB007429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.240 0.703 -1.053 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -0.982 -0.692 -0.406 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.160 -1.797 -1.449 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.075 -2.740 -0.974 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.442 -3.862 -1.688 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -1.862 -4.025 -2.942 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -0.959 -3.083 -3.449 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -0.421 -3.259 -4.664 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -2.185 -5.100 -3.675 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -2.539 -2.362 0.271 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.201 -2.873 0.839 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.602 -1.954 -2.711 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.965 -1.172 0.698 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.179 -0.666 1.786 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.432 -0.579 0.224 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.150 0.419 -0.691 0.00 0.00 +0.152 C ATOM 17 N LIG 1 0.083 1.375 -1.047 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 0.369 2.135 -2.257 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.131 -1.902 0.521 0.00 0.00 -0.039 A ATOM 20 C LIG 1 0.993 -2.459 1.809 0.00 0.00 +0.027 A ATOM 21 C LIG 1 1.589 -3.681 2.130 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.388 -4.335 3.709 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 2.331 -4.359 1.170 0.00 0.00 +0.142 A ATOM 24 F LIG 1 2.910 -5.535 1.451 0.00 0.00 -0.204 F ATOM 25 C LIG 1 2.481 -3.830 -0.107 0.00 0.00 +0.040 A ATOM 26 C LIG 1 1.882 -2.609 -0.432 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.300 1.146 0.056 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.474 0.414 0.141 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.407 -0.589 0.038 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.210 2.278 0.524 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.580 0.899 0.946 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 5.892 0.263 0.511 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 7.106 0.802 1.275 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 8.274 0.136 0.771 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 8.374 0.390 -0.164 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 7.056 0.545 2.785 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 6.920 -0.853 3.036 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.642 -1.270 2.526 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.236 1.661 -0.348 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -3.685 1.735 -0.920 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -4.378 0.364 -0.973 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -3.648 2.296 -2.363 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -4.555 2.727 -0.078 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -6.167 2.532 1.862 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -4.703 2.407 1.429 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -3.847 3.348 2.284 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12