REMARK Name = BDB048939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.583 0.023 0.033 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.269 -1.084 0.009 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.198 -1.284 1.040 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.277 -0.341 2.076 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.440 0.776 2.085 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.486 0.964 1.060 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.447 0.164 -1.029 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -5.612 -0.496 1.543 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.846 0.216 0.461 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -5.423 1.245 -0.312 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -4.653 1.870 -1.310 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.327 1.499 -1.529 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.749 0.507 -0.744 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.506 -0.144 0.232 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -6.862 1.683 -0.136 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -7.800 0.922 -1.070 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -9.223 1.358 -0.875 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -9.641 2.208 -0.108 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -10.070 0.686 -1.679 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -10.952 1.055 -1.462 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 2.132 -2.466 1.014 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 3.418 -2.092 0.467 0.00 0.00 -0.306 N ATOM 23 H LIG 1 3.402 -1.677 -0.451 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 4.480 -1.792 1.295 0.00 0.00 +0.261 C ATOM 25 O LIG 1 4.422 -1.919 2.513 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 5.655 -1.294 0.612 0.00 0.00 +0.103 A ATOM 27 N LIG 1 5.958 -1.468 -0.721 0.00 0.00 -0.351 N ATOM 28 H LIG 1 5.397 -1.995 -1.374 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 7.156 -0.871 -1.039 0.00 0.00 +0.047 A ATOM 30 C LIG 1 7.658 -0.314 0.135 0.00 0.00 +0.001 A ATOM 31 C LIG 1 8.894 0.360 0.096 0.00 0.00 +0.025 A ATOM 32 C LIG 1 9.575 0.448 -1.122 0.00 0.00 +0.019 A ATOM 33 C LIG 1 9.055 -0.118 -2.284 0.00 0.00 +0.017 A ATOM 34 BR LIG 1 11.236 1.352 -1.191 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 7.830 -0.794 -2.263 0.00 0.00 +0.027 A ATOM 36 C LIG 1 6.719 -0.597 1.162 0.00 0.00 +0.041 A ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9