REMARK Name = BDB048529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.837 -0.420 -0.056 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -3.630 -1.525 0.334 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.980 -2.665 0.807 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.583 -2.707 0.905 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.781 -1.616 0.529 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.442 -0.479 0.024 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.033 -1.413 0.227 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.572 -1.923 -1.054 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.069 -3.382 -0.957 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.989 -3.668 0.168 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.302 -3.061 -0.047 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.377 -3.202 1.428 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.831 -1.754 1.422 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 0.691 -1.636 0.705 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.394 -0.476 1.072 0.00 0.00 +0.010 A ATOM 16 C LIG 1 2.779 -0.489 1.267 0.00 0.00 +0.024 A ATOM 17 C LIG 1 3.508 -1.670 1.129 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.835 -2.831 0.760 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.447 -2.810 0.540 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 4.888 -1.597 1.374 0.00 0.00 -0.284 N ATOM 21 H LIG 1 5.270 -0.674 1.544 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 5.821 -2.623 1.402 0.00 0.00 +0.237 C ATOM 23 O LIG 1 5.578 -3.821 1.293 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C LIG 1 7.223 -2.112 1.827 0.00 0.00 +0.159 C ATOM 25 C LIG 1 8.345 -3.006 1.315 0.00 0.00 +0.038 C BRANCH 24 26 ATOM 26 N LIG 1 7.423 -0.693 1.532 0.00 0.00 -0.270 N ATOM 27 H LIG 1 7.646 -0.057 2.286 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 7.675 -0.209 0.284 0.00 0.00 +0.401 C ATOM 29 O LIG 1 7.693 -0.872 -0.737 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 7.893 1.120 0.385 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 8.239 1.909 -0.784 0.00 0.00 +0.107 C ATOM 32 C LIG 1 8.278 3.357 -0.277 0.00 0.00 +0.055 C ATOM 33 C LIG 1 9.633 1.525 -1.294 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.177 1.808 -1.887 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 36 ATOM 35 C LIG 1 -3.048 1.966 -0.794 0.00 0.00 +0.250 C ATOM 36 N LIG 1 -3.548 0.734 -0.448 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.552 0.617 -0.333 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -1.891 2.283 -1.033 0.00 0.00 -0.270 OA BRANCH 35 43 ATOM 39 C LIG 1 -6.155 5.359 1.291 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -5.581 4.636 0.105 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -4.571 3.669 0.238 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -3.965 3.266 1.811 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.085 3.008 -0.902 0.00 0.00 +0.057 A ATOM 44 C LIG 1 -4.564 3.318 -2.181 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -5.539 4.300 -2.336 0.00 0.00 +0.061 A ATOM 46 C LIG 1 -6.061 4.914 -1.183 0.00 0.00 +0.148 A ATOM 47 F LIG 1 -7.036 5.827 -1.337 0.00 0.00 -0.203 F BRANCH 45 48 ATOM 48 N LIG 1 -6.142 4.497 -3.592 0.00 0.00 -0.356 N ATOM 49 H LIG 1 -5.508 4.395 -4.378 0.00 0.00 +0.142 HD ATOM 50 H LIG 1 -6.676 5.366 -3.636 0.00 0.00 +0.142 HD ENDBRANCH 45 48 ENDBRANCH 35 43 ENDBRANCH 1 36 TORSDOF 10