REMARK Name = BDB034793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.210 -4.194 1.159 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.414 -2.899 0.578 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -1.516 -1.828 0.654 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -2.092 -0.735 0.007 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -1.450 0.485 -0.071 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.170 0.603 0.503 0.00 0.00 +0.034 A ATOM 7 C LIG 1 0.386 -0.513 1.173 0.00 0.00 +0.025 A ATOM 8 N LIG 1 -3.346 -1.135 -0.479 0.00 0.00 -0.292 N ATOM 9 C LIG 1 -0.279 -1.745 1.249 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -3.573 -2.481 -0.109 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -4.574 -3.142 -0.336 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 0.477 1.858 0.462 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -0.014 2.543 -0.105 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 1.863 2.163 0.504 0.00 0.00 +0.147 A ATOM 15 C LIG 1 2.257 3.488 0.619 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 1.152 4.804 0.659 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 3.610 3.712 0.683 0.00 0.00 +0.137 A ATOM 18 N LIG 1 4.531 2.730 0.637 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 4.085 1.470 0.523 0.00 0.00 +0.220 A ATOM 20 N LIG 1 2.776 1.170 0.464 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 5.004 0.438 0.485 0.00 0.00 -0.299 N ATOM 22 C LIG 1 4.526 -0.872 0.046 0.00 0.00 +0.117 C ATOM 23 C LIG 1 5.690 -1.856 -0.066 0.00 0.00 +0.076 C ATOM 24 C LIG 1 6.753 -1.337 -1.070 0.00 0.00 +0.257 C ATOM 25 C LIG 1 7.255 -0.472 0.116 0.00 0.00 +0.076 C ATOM 26 F LIG 1 7.630 -2.270 -1.516 0.00 0.00 -0.205 F ATOM 27 F LIG 1 6.305 -0.685 -2.164 0.00 0.00 -0.205 F ATOM 28 C LIG 1 6.789 -1.653 1.019 0.00 0.00 +0.021 C ATOM 29 C LIG 1 6.405 0.789 0.263 0.00 0.00 +0.117 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 8 30 ATOM 30 C LIG 1 -4.308 -0.294 -1.145 0.00 0.00 +0.130 C BRANCH 30 31 ATOM 31 C LIG 1 -5.141 0.518 -0.153 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -6.261 1.368 -0.780 0.00 0.00 +0.062 C ATOM 33 C LIG 1 -7.357 0.503 -1.407 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -5.725 2.378 -1.796 0.00 0.00 +0.041 C BRANCH 32 35 ATOM 35 O LIG 1 -6.851 2.113 0.294 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -7.611 2.608 -0.059 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7