REMARK Name = BDB050355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.257 0.233 -1.507 0.00 0.00 +0.138 A ATOM 2 C LIG 1 1.218 -1.125 -1.122 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.026 -1.659 -0.556 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.038 -3.037 -0.211 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.168 -3.842 -0.376 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.326 -3.300 -0.905 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.112 -0.800 -0.371 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -1.037 0.525 -0.826 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.346 -1.961 -1.281 0.00 0.00 +0.012 A ATOM 10 C LIG 1 0.128 1.039 -1.388 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.308 -1.315 0.207 0.00 0.00 -0.285 N ATOM 12 H LIG 1 -2.136 -2.134 0.770 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 -3.538 -0.753 0.226 0.00 0.00 +0.198 A ATOM 14 N LIG 1 -4.537 -1.375 0.939 0.00 0.00 -0.326 N ATOM 15 H LIG 1 -4.433 -2.228 1.462 0.00 0.00 +0.169 HD ATOM 16 C LIG 1 -5.692 -0.647 0.812 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -5.330 0.412 -0.007 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -6.292 1.370 -0.354 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -7.595 1.225 0.142 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -7.944 0.149 0.979 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -6.981 -0.821 1.322 0.00 0.00 +0.040 A ATOM 22 N LIG 1 -4.007 0.328 -0.356 0.00 0.00 -0.214 NA BRANCH 20 23 ATOM 23 C LIG 1 -9.365 0.010 1.478 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -10.152 -0.689 0.615 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -9.986 1.208 1.668 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -9.448 -0.643 2.672 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 O LIG 1 2.429 0.720 -2.058 0.00 0.00 -0.437 OA BRANCH 27 29 ATOM 28 C LIG 1 3.600 2.065 -0.427 0.00 0.00 +0.062 A ATOM 29 C LIG 1 2.849 1.955 -1.602 0.00 0.00 +0.230 A ATOM 30 N LIG 1 2.551 2.999 -2.418 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 3.001 4.214 -2.045 0.00 0.00 +0.114 A ATOM 32 C LIG 1 3.742 4.439 -0.899 0.00 0.00 +0.021 A ATOM 33 C LIG 1 4.046 3.350 -0.086 0.00 0.00 +0.017 A BRANCH 28 36 ATOM 34 C LIG 1 5.459 -0.723 0.912 0.00 0.00 +0.215 A ATOM 35 N LIG 1 5.118 0.333 0.161 0.00 0.00 -0.214 NA ATOM 36 C LIG 1 3.932 0.922 0.419 0.00 0.00 +0.081 A ATOM 37 C LIG 1 3.098 0.498 1.431 0.00 0.00 +0.048 A ATOM 38 C LIG 1 3.540 -0.583 2.149 0.00 0.00 +0.116 A ATOM 39 N LIG 1 4.712 -1.199 1.915 0.00 0.00 -0.223 NA BRANCH 34 41 ATOM 40 C LIG 1 7.731 -0.565 0.211 0.00 0.00 +0.128 C ATOM 41 N LIG 1 6.649 -1.399 0.682 0.00 0.00 -0.317 N ATOM 42 H LIG 1 6.835 -1.926 1.528 0.00 0.00 +0.149 HD ENDBRANCH 34 41 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 7