REMARK Name = BDB058370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.542 0.708 1.010 0.00 0.00 +0.168 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.747 0.743 0.322 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.698 0.684 -0.692 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.928 0.502 0.976 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.023 0.478 2.202 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.125 0.249 0.047 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.948 -0.791 0.661 0.00 0.00 -0.299 N ATOM 8 H LIG 1 -4.442 -0.522 1.502 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.493 -2.095 0.642 0.00 0.00 +0.261 C ATOM 10 O LIG 1 -2.434 -2.410 0.102 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.343 -3.026 1.344 0.00 0.00 +0.103 A ATOM 12 N LIG 1 -5.693 -2.861 1.559 0.00 0.00 -0.351 N ATOM 13 H LIG 1 -6.232 -2.073 1.225 0.00 0.00 +0.166 HD ATOM 14 C LIG 1 -6.217 -3.928 2.251 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -5.172 -4.825 2.468 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.434 -6.023 3.159 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -6.736 -6.272 3.606 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -7.766 -5.363 3.374 0.00 0.00 +0.022 A ATOM 19 CL LIG 1 -7.069 -7.735 4.454 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -7.526 -4.168 2.688 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -4.009 -4.258 1.881 0.00 0.00 +0.041 A ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -3.883 1.568 -0.153 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -5.098 1.447 -1.045 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -4.982 0.991 -2.366 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -6.106 0.879 -3.202 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -7.377 1.249 -2.707 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -8.498 1.144 -3.546 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -8.369 0.677 -4.854 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -7.119 0.309 -5.341 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.487 1.717 -1.390 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.994 0.410 -4.521 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -6.361 1.815 -0.568 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 1.586 1.344 0.072 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.828 1.543 0.617 0.00 0.00 -0.302 N ATOM 35 H LIG 1 3.068 1.151 1.526 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.317 1.662 -1.089 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 3.959 2.020 -0.189 0.00 0.00 +0.167 C BRANCH 37 38 ATOM 38 C LIG 1 5.245 1.574 0.547 0.00 0.00 +0.238 C ATOM 39 N LIG 1 6.369 1.548 -0.258 0.00 0.00 -0.284 N ATOM 40 H LIG 1 6.248 1.825 -1.231 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 5.204 1.302 1.750 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 7.684 1.195 0.104 0.00 0.00 +0.034 A ATOM 43 C LIG 1 8.668 1.321 -0.882 0.00 0.00 +0.027 A ATOM 44 C LIG 1 9.998 0.990 -0.605 0.00 0.00 +0.048 A ATOM 45 C LIG 1 10.366 0.517 0.657 0.00 0.00 +0.130 A ATOM 46 C LIG 1 9.386 0.389 1.641 0.00 0.00 +0.048 A ATOM 47 C LIG 1 8.054 0.730 1.367 0.00 0.00 +0.027 A BRANCH 45 48 ATOM 48 O LIG 1 11.694 0.232 0.788 0.00 0.00 -0.406 OA BRANCH 48 49 ATOM 49 C LIG 1 12.115 -0.404 1.983 0.00 0.00 +0.575 C ATOM 50 F LIG 1 11.902 0.384 3.060 0.00 0.00 -0.133 F ATOM 51 F LIG 1 11.486 -1.586 2.154 0.00 0.00 -0.133 F ATOM 52 F LIG 1 13.444 -0.644 1.897 0.00 0.00 -0.133 F ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 3.908 3.545 -0.350 0.00 0.00 +0.111 C BRANCH 53 54 ATOM 54 C LIG 1 4.924 4.086 -1.281 0.00 0.00 +0.177 A ATOM 55 N LIG 1 5.464 5.306 -1.159 0.00 0.00 -0.138 NA ATOM 56 N LIG 1 6.333 5.279 -2.183 0.00 0.00 -0.176 N ATOM 57 H LIG 1 6.937 6.067 -2.406 0.00 0.00 +0.214 HD ATOM 58 N LIG 1 6.366 4.138 -2.887 0.00 0.00 -0.049 NA ATOM 59 N LIG 1 5.445 3.368 -2.326 0.00 0.00 -0.113 NA ENDBRANCH 53 54 ENDBRANCH 37 53 ENDBRANCH 34 37 ENDBRANCH 1 33 BRANCH 1 60 ATOM 60 C LIG 1 0.932 -0.711 1.431 0.00 0.00 +0.127 C BRANCH 60 64 ATOM 61 N LIG 1 0.324 -2.079 -0.493 0.00 0.00 -0.329 N ATOM 62 H LIG 1 0.589 -2.746 -1.208 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 -0.620 -2.198 -0.117 0.00 0.00 +0.145 HD ATOM 64 C LIG 1 1.339 -1.562 0.254 0.00 0.00 +0.213 C ATOM 65 O LIG 1 2.510 -1.750 -0.055 0.00 0.00 -0.276 OA ENDBRANCH 60 64 ENDBRANCH 1 60 TORSDOF 16