REMARK Name = BDB027315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.091 0.182 0.487 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.362 -1.038 -0.046 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.609 -2.028 -0.228 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.925 -1.909 0.074 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.350 -0.734 0.586 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.458 0.312 0.818 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.792 -0.664 0.893 0.00 0.00 +0.038 A ATOM 8 C LIG 1 4.532 0.526 0.813 0.00 0.00 +0.133 A ATOM 9 F LIG 1 3.944 1.672 0.436 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.900 0.574 1.101 0.00 0.00 +0.051 A ATOM 11 C LIG 1 6.582 -0.588 1.476 0.00 0.00 +0.055 A ATOM 12 C LIG 1 5.862 -1.776 1.560 0.00 0.00 +0.133 A ATOM 13 F LIG 1 6.478 -2.908 1.927 0.00 0.00 -0.205 F ATOM 14 C LIG 1 4.498 -1.821 1.271 0.00 0.00 +0.051 A BRANCH 11 15 ATOM 15 C LIG 1 8.045 -0.576 1.802 0.00 0.00 +0.374 C ATOM 16 F LIG 1 8.290 -0.826 3.117 0.00 0.00 -0.204 F ATOM 17 F LIG 1 8.755 -1.499 1.097 0.00 0.00 -0.204 F ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.714 -1.218 -0.391 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.296 -2.537 -0.076 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.830 -2.481 -0.314 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.099 -2.176 -1.822 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.856 -1.675 -2.568 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.017 -0.696 -1.748 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -4.432 -3.794 0.013 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -5.449 -3.661 0.055 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -4.270 -4.466 -0.735 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.509 -1.371 0.559 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -4.104 -1.354 2.039 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -4.757 -0.316 2.641 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -4.520 -2.470 2.683 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.952 -1.497 0.422 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -6.343 -1.095 1.223 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 -0.862 1.314 0.805 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 0.221 5.021 -2.130 0.00 0.00 +0.147 A ATOM 35 C LIG 1 0.103 4.330 -0.912 0.00 0.00 +0.147 A ATOM 36 N LIG 1 0.407 4.679 0.389 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.075 3.626 1.104 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.398 2.604 0.323 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -0.404 3.042 -0.973 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -0.804 2.378 -2.071 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -0.630 3.133 -3.175 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -0.143 4.389 -3.268 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 0.712 6.316 -2.226 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.077 6.517 -3.147 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 1.271 6.593 -1.426 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 10