REMARK Name = BDB007347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.582 0.773 -0.893 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.512 -0.307 0.206 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.807 -0.805 0.807 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.731 -0.737 2.200 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.750 -1.152 3.033 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.902 -1.645 2.424 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.019 -1.698 1.026 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.214 -2.179 3.403 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.535 -0.156 2.583 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.262 0.057 3.532 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.969 -1.267 0.206 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.777 0.202 1.481 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.316 0.751 1.522 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.576 -1.415 -0.387 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.182 -0.705 -1.530 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.239 0.717 -1.528 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.428 1.278 -0.994 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.205 -2.733 -0.822 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.025 -2.851 -1.952 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -2.308 -1.756 -2.674 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.588 -4.075 -2.317 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -3.617 -4.190 -3.693 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.336 -5.214 -1.555 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.524 -5.120 -0.426 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.966 -3.892 -0.061 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.710 -0.820 -1.357 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.252 -0.094 -0.310 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.615 0.351 0.353 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.393 -1.548 -2.075 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.694 -0.114 -0.020 0.00 0.00 +0.076 C ATOM 31 C LIG 1 4.109 0.733 1.202 0.00 0.00 +0.042 C ATOM 32 C LIG 1 5.333 1.212 0.388 0.00 0.00 +0.080 C ATOM 33 C LIG 1 4.539 0.844 -0.888 0.00 0.00 +0.042 C BRANCH 32 34 ATOM 34 N LIG 1 6.620 0.474 0.625 0.00 0.00 -0.192 NA ATOM 35 H LIG 1 6.527 -0.545 0.592 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 8.067 0.884 -0.156 0.00 0.00 +0.027 S ATOM 37 O LIG 1 8.534 -0.335 -0.776 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 7.853 2.100 -0.906 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 9.106 1.243 1.241 0.00 0.00 +0.214 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 40 ATOM 40 C LIG 1 -1.825 2.260 -0.522 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.217 2.353 -1.442 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.268 2.812 -0.325 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.179 4.357 -0.380 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.861 2.448 1.041 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 7