REMARK Name = BDB038812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.399 1.012 1.022 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -4.364 -0.195 0.299 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -3.155 -0.864 0.014 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.957 -0.278 0.454 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.968 0.895 1.206 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.176 1.536 1.480 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.187 -2.135 -0.734 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.930 -3.383 -0.096 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.931 -4.516 -0.938 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -2.653 -5.721 -0.419 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.201 -4.457 -2.304 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.478 -3.237 -2.898 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.469 -2.085 -2.118 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.621 -3.518 1.469 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -2.903 -4.869 2.200 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -3.248 -4.044 3.452 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.625 -2.899 2.494 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 19 ATOM 18 C LIG 1 -5.944 1.775 2.838 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -5.707 1.774 1.314 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -6.959 1.169 0.646 0.00 0.00 +0.025 C BRANCH 19 21 ATOM 21 C LIG 1 -5.622 3.232 0.802 0.00 0.00 +0.242 C ATOM 22 N LIG 1 -5.070 3.391 -0.484 0.00 0.00 -0.189 N ATOM 23 H LIG 1 -4.726 2.583 -0.999 0.00 0.00 +0.176 HD ATOM 24 O LIG 1 -6.062 4.187 1.428 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 -4.437 4.812 -1.056 0.00 0.00 +0.042 S ATOM 26 O LIG 1 -3.598 5.391 -0.032 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -3.891 4.475 -2.355 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 -5.878 5.827 -1.312 0.00 0.00 +0.218 C ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 O LIG 1 -0.738 -0.866 0.227 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.236 -0.548 -1.079 0.00 0.00 +0.175 C ATOM 31 C LIG 1 0.890 0.474 -0.974 0.00 0.00 +0.066 C ATOM 32 C LIG 1 2.096 -0.333 -0.485 0.00 0.00 +0.077 C ATOM 33 C LIG 1 1.831 -1.787 -0.906 0.00 0.00 +0.026 C ATOM 34 C LIG 1 0.487 -1.772 -1.633 0.00 0.00 +0.046 C BRANCH 32 35 ATOM 35 N LIG 1 3.338 0.186 -1.028 0.00 0.00 -0.310 N ATOM 36 H LIG 1 3.359 0.453 -2.009 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.564 -0.166 -0.484 0.00 0.00 +0.252 C ATOM 38 O LIG 1 4.681 -0.815 0.551 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 5.746 0.399 -1.274 0.00 0.00 +0.200 C ATOM 40 C LIG 1 7.062 -0.335 -1.044 0.00 0.00 +0.073 C ATOM 41 C LIG 1 7.923 0.644 -0.255 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.807 0.511 1.272 0.00 0.00 +0.022 C ATOM 43 C LIG 1 9.025 1.258 1.815 0.00 0.00 +0.002 C ATOM 44 C LIG 1 10.076 1.211 0.702 0.00 0.00 +0.002 C ATOM 45 C LIG 1 9.429 0.448 -0.454 0.00 0.00 +0.022 C ATOM 46 N LIG 1 7.481 1.977 -0.715 0.00 0.00 -0.307 NA ATOM 47 H LIG 1 7.876 2.148 -1.642 0.00 0.00 +0.123 HD ATOM 48 C LIG 1 6.015 1.847 -0.856 0.00 0.00 +0.131 C ATOM 49 F LIG 1 5.476 0.383 -2.620 0.00 0.00 -0.231 F ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9