REMARK Name = BDB057615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.044 1.943 1.386 0.00 0.00 +0.107 A ATOM 2 C LIG 1 0.576 1.585 0.122 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.695 1.000 -0.018 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.522 0.820 1.111 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -1.026 1.204 2.375 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.251 1.753 2.517 0.00 0.00 +0.029 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.894 0.258 1.079 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -4.134 1.079 1.195 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -4.096 2.460 1.402 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -5.277 3.198 1.597 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -5.170 4.687 1.816 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -6.397 5.228 2.533 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -7.653 4.758 1.818 0.00 0.00 +0.105 C ATOM 14 N LIG 1 -7.702 3.303 1.756 0.00 0.00 -0.329 N ATOM 15 C LIG 1 -8.997 2.639 1.815 0.00 0.00 +0.105 C ATOM 16 C LIG 1 -9.039 1.448 0.874 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -7.917 0.480 1.224 0.00 0.00 +0.042 C ATOM 18 C LIG 1 -6.585 1.185 1.298 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -6.538 2.571 1.554 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -5.389 0.459 1.131 0.00 0.00 +0.141 A ATOM 21 O LIG 1 -5.499 -0.891 0.860 0.00 0.00 -0.454 OA ATOM 22 C LIG 1 -4.370 -1.514 0.367 0.00 0.00 +0.141 A ATOM 23 C LIG 1 -4.419 -2.357 -0.681 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -5.661 -2.665 -1.461 0.00 0.00 +0.042 C ATOM 25 C LIG 1 -5.357 -3.397 -2.771 0.00 0.00 +0.026 C ATOM 26 C LIG 1 -4.077 -2.883 -3.421 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -2.950 -3.098 -2.474 0.00 0.00 -0.370 N ATOM 28 C LIG 1 -1.627 -3.541 -3.003 0.00 0.00 +0.116 C ATOM 29 C LIG 1 -0.965 -4.454 -1.978 0.00 0.00 +0.026 C ATOM 30 C LIG 1 -0.778 -3.764 -0.626 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -1.945 -2.893 -0.276 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -1.958 -2.015 0.740 0.00 0.00 +0.017 A ATOM 33 C LIG 1 -3.095 -2.806 -1.226 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -3.061 -1.063 0.829 0.00 0.00 +0.026 A ENDBRANCH 4 7 BRANCH 3 35 ATOM 35 S LIG 1 -1.087 0.464 -1.720 0.00 0.00 +0.140 S ATOM 36 O LIG 1 -2.521 0.209 -1.785 0.00 0.00 -0.043 OA ATOM 37 O LIG 1 -0.626 1.587 -2.525 0.00 0.00 -0.140 OA ATOM 38 O LIG 1 -0.274 -0.747 -1.833 0.00 0.00 -0.140 OA ENDBRANCH 3 35 BRANCH 1 39 ATOM 39 S LIG 1 2.686 2.595 1.546 0.00 0.00 +0.059 S ATOM 40 O LIG 1 3.051 2.543 2.945 0.00 0.00 -0.153 OA ATOM 41 O LIG 1 2.745 3.821 0.785 0.00 0.00 -0.153 OA BRANCH 39 42 ATOM 42 N LIG 1 3.629 1.469 0.737 0.00 0.00 -0.184 NA ATOM 43 H LIG 1 3.611 1.594 -0.273 0.00 0.00 +0.148 HD BRANCH 42 44 ATOM 44 C LIG 1 3.626 0.090 1.234 0.00 0.00 +0.164 C BRANCH 44 48 ATOM 45 N LIG 1 6.536 -1.412 -0.348 0.00 0.00 -0.251 N ATOM 46 N LIG 1 6.215 -2.322 0.586 0.00 0.00 -0.065 NA ATOM 47 N LIG 1 5.151 -1.867 1.234 0.00 0.00 -0.133 NA ATOM 48 C LIG 1 4.798 -0.654 0.692 0.00 0.00 +0.098 A ATOM 49 C LIG 1 5.670 -0.361 -0.337 0.00 0.00 +0.135 A BRANCH 45 50 ATOM 50 C LIG 1 7.665 -1.627 -1.223 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 C LIG 1 9.015 -1.311 -0.573 0.00 0.00 +0.024 C BRANCH 51 52 ATOM 52 C LIG 1 9.212 0.186 -0.318 0.00 0.00 +0.014 C BRANCH 52 53 ATOM 53 C LIG 1 10.564 0.515 0.310 0.00 0.00 +0.132 C BRANCH 53 54 ATOM 54 P LIG 1 11.993 0.172 -0.708 0.00 0.00 +0.369 P ATOM 55 F LIG 1 13.301 0.848 -0.161 0.00 0.00 -0.156 F ATOM 56 O LIG 1 11.811 0.490 -2.164 0.00 0.00 -0.254 OA BRANCH 54 58 ATOM 57 C LIG 1 13.328 -1.977 -1.203 0.00 0.00 +0.205 C ATOM 58 O LIG 1 12.284 -1.398 -0.444 0.00 0.00 -0.308 OA ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 45 50 ENDBRANCH 44 48 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 12