REMARK Name = BDB038809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.608 1.178 -1.515 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.584 -0.213 -1.299 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.408 -0.894 -0.921 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.215 -0.163 -0.759 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.225 1.215 -0.980 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.403 1.875 -1.353 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.463 -2.356 -0.723 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.973 -2.923 0.480 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -3.009 -4.334 0.522 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.499 -4.946 1.612 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.565 -5.147 -0.520 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.058 -4.572 -1.673 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.010 -3.185 -1.774 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -3.479 -2.037 1.712 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -4.941 -2.218 2.209 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.425 -1.916 3.630 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.040 -2.403 3.160 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 C LIG 1 -4.919 1.861 -1.947 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -4.871 3.405 -1.889 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -5.174 1.467 -3.417 0.00 0.00 +0.025 C BRANCH 18 23 ATOM 21 N LIG 1 -7.260 0.983 -1.546 0.00 0.00 -0.189 N ATOM 22 H LIG 1 -7.347 0.826 -2.544 0.00 0.00 +0.176 HD ATOM 23 C LIG 1 -6.068 1.469 -0.975 0.00 0.00 +0.242 C ATOM 24 O LIG 1 -5.961 1.630 0.235 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 S LIG 1 -8.472 0.201 -0.728 0.00 0.00 +0.045 S ATOM 26 O LIG 1 -9.235 -0.437 -1.783 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -7.915 -0.589 0.342 0.00 0.00 -0.155 OA BRANCH 25 29 ATOM 28 C LIG 1 -8.821 2.401 0.945 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.500 1.509 -0.068 0.00 0.00 +0.185 C ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 18 23 ENDBRANCH 1 18 BRANCH 4 30 ATOM 30 O LIG 1 -0.112 -0.891 -0.397 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 1.124 -0.226 -0.151 0.00 0.00 +0.175 C ATOM 32 C LIG 1 2.019 -1.187 0.653 0.00 0.00 +0.066 C ATOM 33 C LIG 1 3.363 -1.208 -0.067 0.00 0.00 +0.077 C ATOM 34 C LIG 1 2.968 -1.013 -1.527 0.00 0.00 +0.026 C ATOM 35 C LIG 1 1.875 0.047 -1.462 0.00 0.00 +0.046 C BRANCH 33 36 ATOM 36 N LIG 1 4.240 -0.144 0.402 0.00 0.00 -0.310 N ATOM 37 H LIG 1 3.837 0.763 0.618 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.590 -0.133 0.083 0.00 0.00 +0.252 C ATOM 39 O LIG 1 6.163 -1.076 -0.455 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 6.291 1.149 0.531 0.00 0.00 +0.200 C ATOM 41 C LIG 1 7.553 1.483 -0.258 0.00 0.00 +0.073 C ATOM 42 C LIG 1 8.696 1.312 0.736 0.00 0.00 +0.023 C ATOM 43 C LIG 1 9.347 -0.079 0.729 0.00 0.00 +0.022 C ATOM 44 C LIG 1 10.673 0.121 1.462 0.00 0.00 +0.002 C ATOM 45 C LIG 1 11.048 1.590 1.253 0.00 0.00 +0.002 C ATOM 46 C LIG 1 9.906 2.204 0.445 0.00 0.00 +0.022 C ATOM 47 N LIG 1 8.097 1.619 2.051 0.00 0.00 -0.307 NA ATOM 48 H LIG 1 7.997 2.633 2.138 0.00 0.00 +0.123 HD ATOM 49 C LIG 1 6.746 1.024 1.986 0.00 0.00 +0.131 C ATOM 50 F LIG 1 5.436 2.222 0.438 0.00 0.00 -0.231 F ENDBRANCH 38 40 ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 10