REMARK Name = BDB047435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.490 0.270 -0.082 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.373 -0.419 -0.577 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.703 0.474 -0.589 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.950 0.039 -1.091 0.00 0.00 +0.060 A ATOM 5 C LIG 1 -2.104 -1.279 -1.528 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.022 -2.144 -1.553 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.223 1.700 -0.061 0.00 0.00 +0.168 A ATOM 8 C LIG 1 0.231 -1.727 -1.092 0.00 0.00 +0.030 A ATOM 9 C LIG 1 1.127 1.581 0.219 0.00 0.00 +0.175 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.391 -1.425 0.231 0.00 0.00 -0.042 A ATOM 11 C LIG 1 4.255 -2.121 0.674 0.00 0.00 +0.006 A ATOM 12 C LIG 1 2.973 -1.564 0.575 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.799 -0.290 0.030 0.00 0.00 +0.048 A ATOM 14 C LIG 1 3.913 0.423 -0.414 0.00 0.00 +0.026 A ATOM 15 C LIG 1 5.189 -0.142 -0.314 0.00 0.00 +0.006 A BRANCH 10 17 ATOM 16 C LIG 1 7.691 -1.090 1.205 0.00 0.00 +0.015 C ATOM 17 C LIG 1 6.813 -2.007 0.327 0.00 0.00 -0.013 C ATOM 18 C LIG 1 6.868 -3.422 0.947 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.430 -2.104 -1.085 0.00 0.00 +0.015 C ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 20 ATOM 20 C LIG 1 1.980 2.561 0.832 0.00 0.00 +0.358 C ATOM 21 O LIG 1 2.883 2.385 1.634 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 1.691 3.810 0.412 0.00 0.00 -0.476 OA ATOM 23 H LIG 1 2.317 4.371 0.913 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 9 20 BRANCH 5 24 ATOM 24 O LIG 1 -3.306 -1.742 -2.010 0.00 0.00 -0.440 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.444 -1.553 -1.335 0.00 0.00 +0.200 A ATOM 26 N LIG 1 -4.501 -1.390 0.030 0.00 0.00 -0.332 N ATOM 27 H LIG 1 -3.694 -1.385 0.640 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 -5.801 -1.224 0.427 0.00 0.00 +0.098 A ATOM 29 C LIG 1 -6.618 -1.310 -0.690 0.00 0.00 +0.076 A ATOM 30 C LIG 1 -5.744 -1.536 -1.796 0.00 0.00 +0.079 A BRANCH 29 31 ATOM 31 C LIG 1 -8.107 -1.203 -0.738 0.00 0.00 +0.419 C ATOM 32 F LIG 1 -8.704 -2.374 -0.398 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -8.560 -0.873 -1.975 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -8.575 -0.259 0.118 0.00 0.00 -0.166 F ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 35 ATOM 35 O LIG 1 -0.907 2.849 0.167 0.00 0.00 -0.453 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.207 2.814 0.609 0.00 0.00 +0.129 A ATOM 37 C LIG 1 -3.147 3.575 -0.084 0.00 0.00 +0.058 A ATOM 38 C LIG 1 -4.491 3.576 0.319 0.00 0.00 +0.058 A ATOM 39 C LIG 1 -4.864 2.820 1.442 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -3.912 2.084 2.152 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -2.580 2.086 1.740 0.00 0.00 +0.046 A BRANCH 38 42 ATOM 42 C LIG 1 -5.503 4.392 -0.446 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -5.271 5.730 -0.347 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -6.785 4.203 -0.026 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.502 4.110 -1.778 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 10