REMARK Name = BDB041574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.516 0.923 0.786 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -2.198 0.763 0.992 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.649 -0.461 0.942 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.442 -1.588 0.744 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.828 -1.486 0.530 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.341 -0.179 0.554 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.249 -0.579 1.062 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.615 0.482 1.322 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.415 1.654 1.584 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.976 -0.066 1.242 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.179 0.595 1.418 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.360 -0.142 1.270 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.286 -1.522 0.956 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.053 -2.184 0.791 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.898 -1.421 0.935 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.462 -1.818 0.801 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.998 -3.645 0.431 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.135 -4.324 0.749 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.796 -3.846 -0.898 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.988 -4.302 1.069 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.709 0.530 1.432 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.507 0.512 0.197 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.886 0.937 0.447 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.777 0.644 -0.779 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.322 -0.785 -0.754 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.042 0.903 -2.108 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.879 1.863 -1.907 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.883 1.317 -0.872 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 33 ATOM 29 C LIG 1 -4.728 6.357 -0.033 0.00 0.00 +0.239 C ATOM 30 N LIG 1 -4.410 5.033 0.236 0.00 0.00 -0.295 N ATOM 31 C LIG 1 -5.250 4.018 -0.411 0.00 0.00 +0.127 C ATOM 32 C LIG 1 -4.574 2.638 -0.503 0.00 0.00 +0.125 C ATOM 33 N LIG 1 -4.083 2.217 0.828 0.00 0.00 -0.312 N ATOM 34 C LIG 1 -3.126 3.207 1.384 0.00 0.00 +0.125 C ATOM 35 C LIG 1 -3.794 4.588 1.500 0.00 0.00 +0.127 C ATOM 36 O LIG 1 -5.622 6.689 -0.809 0.00 0.00 -0.271 OA BRANCH 29 38 ATOM 37 C LIG 1 -4.402 8.621 0.853 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -3.905 7.395 0.643 0.00 0.00 +0.060 C ENDBRANCH 29 38 ENDBRANCH 1 33 BRANCH 5 39 ATOM 39 C LIG 1 -4.742 -2.774 0.264 0.00 0.00 +0.049 C ATOM 40 C LIG 1 -6.215 -2.727 0.772 0.00 0.00 +0.174 C ATOM 41 O LIG 1 -6.108 -4.103 1.237 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -4.662 -3.943 1.290 0.00 0.00 +0.174 C BRANCH 39 43 ATOM 43 C LIG 1 -4.694 -3.212 -1.218 0.00 0.00 +0.092 C BRANCH 43 44 ATOM 44 C LIG 1 -3.451 -3.957 -1.581 0.00 0.00 +0.134 A ATOM 45 N LIG 1 -3.387 -5.294 -1.885 0.00 0.00 -0.320 N ATOM 46 C LIG 1 -4.472 -6.235 -1.959 0.00 0.00 +0.151 C ATOM 47 C LIG 1 -2.072 -5.571 -2.103 0.00 0.00 +0.224 A ATOM 48 N LIG 1 -1.365 -4.476 -1.957 0.00 0.00 -0.138 NA ATOM 49 N LIG 1 -2.233 -3.459 -1.653 0.00 0.00 -0.135 NA ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 5 39 TORSDOF 9