REMARK Name = BDB013349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.650 2.895 2.118 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.051 2.276 0.841 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.750 1.533 1.195 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.166 2.196 1.701 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.559 0.211 0.827 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.586 -0.587 0.119 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.517 0.327 -0.722 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.134 1.380 0.200 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -2.322 -1.548 1.056 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.652 -1.214 2.380 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.337 -2.117 3.199 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.696 -3.367 2.705 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.540 -4.476 3.713 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.374 -3.725 1.400 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.689 -2.822 0.583 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.509 -0.429 -1.594 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.087 -0.906 -2.848 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.962 -1.621 -3.669 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.418 -2.194 -5.197 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.266 -1.876 -3.258 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.697 -1.414 -2.016 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.827 -0.697 -1.191 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.829 -0.326 0.941 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 0.867 -1.802 1.272 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.976 -2.357 2.138 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.577 -2.290 2.672 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.633 0.008 -0.346 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 3.081 -0.271 -0.154 0.00 0.00 -0.203 N BRANCH 28 29 ATOM 29 C LIG 1 3.933 0.843 0.177 0.00 0.00 +0.086 A ATOM 30 C LIG 1 4.021 1.987 -0.626 0.00 0.00 +0.146 A ATOM 31 F LIG 1 3.271 2.095 -1.735 0.00 0.00 -0.203 F ATOM 32 C LIG 1 4.885 3.028 -0.301 0.00 0.00 +0.040 A ATOM 33 C LIG 1 5.690 2.924 0.833 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.630 1.777 1.627 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.759 0.736 1.296 0.00 0.00 +0.027 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 3.777 -1.445 -1.175 0.00 0.00 +0.048 S ATOM 37 O LIG 1 2.793 -2.492 -1.370 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 5.099 -1.764 -0.677 0.00 0.00 -0.155 OA BRANCH 36 39 ATOM 39 C LIG 1 3.969 -0.674 -2.817 0.00 0.00 +0.152 C ATOM 40 C LIG 1 4.890 -1.433 -3.736 0.00 0.00 +0.030 C ATOM 41 C LIG 1 5.336 -0.130 -3.129 0.00 0.00 +0.030 C ENDBRANCH 36 39 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 42 ATOM 42 C LIG 1 -1.617 3.366 -0.184 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 C LIG 1 -1.186 4.703 0.384 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -1.776 5.745 0.136 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -0.078 4.675 1.149 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 0.267 3.773 1.361 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 12