REMARK Name = BDB020735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.046 1.395 -0.099 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.161 0.231 0.054 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.785 -1.120 -0.210 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.158 0.436 0.355 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.615 1.784 0.446 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.776 2.897 0.290 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.516 4.055 0.467 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.855 3.662 0.675 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.888 2.287 0.650 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.594 2.656 -0.002 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.977 5.401 0.396 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -0.011 5.819 1.286 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -0.468 7.118 1.173 0.00 0.00 +0.130 A ATOM 14 CL LIG 1 -1.681 7.716 2.228 0.00 0.00 -0.062 Cl ATOM 15 N LIG 1 -0.024 8.011 0.265 0.00 0.00 -0.244 NA ATOM 16 C LIG 1 0.934 7.578 -0.580 0.00 0.00 +0.113 A ATOM 17 C LIG 1 1.465 6.299 -0.553 0.00 0.00 +0.028 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 -3.183 0.658 0.674 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.682 0.394 1.516 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -2.515 1.286 -0.344 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -3.043 1.763 -1.340 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.614 0.461 0.677 0.00 0.00 +0.149 C BRANCH 22 24 ATOM 23 C LIG 1 -5.622 -1.761 0.030 0.00 0.00 +0.132 A ATOM 24 C LIG 1 -4.921 -0.989 0.881 0.00 0.00 +0.075 A ATOM 25 C LIG 1 -4.448 -1.614 2.152 0.00 0.00 +0.257 A ATOM 26 O LIG 1 -3.807 -0.981 2.987 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -4.746 -2.943 2.336 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -4.404 -3.350 3.199 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -5.412 -3.727 1.424 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -5.601 -5.171 1.768 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -5.841 -3.169 0.283 0.00 0.00 +0.067 A BRANCH 23 33 ATOM 32 C LIG 1 -7.472 -0.954 -1.111 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.089 -1.302 -1.182 0.00 0.00 -0.495 OA ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 2.102 -0.751 0.627 0.00 0.00 +0.101 C ATOM 35 C LIG 1 3.039 -0.622 1.846 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 2.703 -1.313 -0.602 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 3.656 -0.439 -1.296 0.00 0.00 +0.100 C ATOM 38 C LIG 1 4.194 -1.062 -2.607 0.00 0.00 +0.100 C ATOM 39 N LIG 1 4.678 -2.448 -2.540 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 3.804 -3.283 -1.705 0.00 0.00 +0.100 C ATOM 41 C LIG 1 3.298 -2.643 -0.391 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 6.125 -2.594 -2.273 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 6.750 -2.388 -0.882 0.00 0.00 +0.402 C ATOM 44 F LIG 1 6.519 -1.150 -0.396 0.00 0.00 -0.169 F ATOM 45 F LIG 1 8.094 -2.547 -0.946 0.00 0.00 -0.169 F ATOM 46 F LIG 1 6.287 -3.285 0.016 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9