REMARK Name = BDB045075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.176 1.448 -2.038 0.00 0.00 +0.146 A ATOM 2 C LIG 1 0.402 0.340 -1.785 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -0.887 0.262 -1.397 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.453 1.105 -1.301 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.565 -0.953 -1.325 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.033 -0.884 -0.978 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -3.543 -2.197 -0.396 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -3.181 -3.365 -1.295 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -1.700 -3.401 -1.598 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -1.154 -4.446 -1.951 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.928 -2.127 -1.554 0.00 0.00 +0.027 C ATOM 12 C LIG 1 0.569 -2.222 -1.847 0.00 0.00 +0.123 C ATOM 13 C LIG 1 1.157 -0.835 -2.020 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.414 -0.417 -2.405 0.00 0.00 +0.089 A ATOM 15 N LIG 1 2.419 0.957 -2.397 0.00 0.00 -0.354 N ATOM 16 H LIG 1 3.207 1.546 -2.642 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 1.334 -2.973 -0.791 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.339 -2.438 0.464 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.090 -3.245 1.269 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.544 -4.317 0.523 0.00 0.00 +0.057 A ATOM 21 C LIG 1 2.061 -4.144 -0.798 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 2.390 -2.938 2.959 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 1.744 -1.351 3.216 0.00 0.00 +0.175 A ATOM 24 N LIG 1 1.340 -0.503 2.223 0.00 0.00 -0.332 N ATOM 25 H LIG 1 1.335 -0.723 1.235 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 0.904 0.661 2.802 0.00 0.00 +0.072 A ATOM 27 C LIG 1 1.092 0.456 4.168 0.00 0.00 +0.125 A ATOM 28 C LIG 1 0.740 1.488 5.056 0.00 0.00 +0.153 A ATOM 29 C LIG 1 0.214 2.681 4.559 0.00 0.00 +0.079 A ATOM 30 C LIG 1 0.041 2.840 3.189 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -0.467 3.992 2.732 0.00 0.00 -0.205 F ATOM 32 F LIG 1 0.900 1.347 6.380 0.00 0.00 -0.203 F ATOM 33 C LIG 1 0.378 1.841 2.271 0.00 0.00 +0.066 A ATOM 34 N LIG 1 1.617 -0.795 4.401 0.00 0.00 -0.219 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 35 ATOM 35 C LIG 1 0.904 2.861 -2.000 0.00 0.00 +0.357 C ATOM 36 O LIG 1 1.743 3.728 -2.209 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.410 3.089 -1.718 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -0.679 5.049 -0.331 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -0.817 4.465 -1.722 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 6