REMARK Name = BDB047194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.308 -0.763 0.368 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -2.249 0.624 1.123 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -3.546 0.792 1.957 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -4.803 0.631 1.105 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.830 -0.698 0.363 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.597 -0.948 -0.375 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.720 -1.647 -1.579 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.779 -2.083 -2.019 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.970 0.618 2.033 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.293 0.409 1.463 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.680 0.910 0.142 0.00 0.00 +0.111 C ATOM 12 C LIG 1 1.779 0.072 -0.487 0.00 0.00 +0.063 C ATOM 13 C LIG 1 2.974 -0.088 0.455 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.492 -0.672 1.782 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.411 0.210 2.391 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -1.095 0.722 3.259 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 3.884 -0.982 -0.196 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.198 -0.622 -0.009 0.00 0.00 +0.219 A ATOM 19 C LIG 1 6.028 -0.572 -1.124 0.00 0.00 +0.028 A ATOM 20 C LIG 1 7.369 -0.238 -0.896 0.00 0.00 +0.011 A ATOM 21 C LIG 1 7.824 -0.029 0.398 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.914 -0.127 1.435 0.00 0.00 +0.114 A ATOM 23 N LIG 1 5.606 -0.408 1.258 0.00 0.00 -0.221 NA BRANCH 19 24 ATOM 24 C LIG 1 5.460 -0.732 -2.508 0.00 0.00 +0.118 C BRANCH 24 25 ATOM 25 N LIG 1 6.452 -1.120 -3.512 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 6.751 -2.072 -3.309 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 6.002 -1.138 -4.424 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -2.530 -1.874 -2.412 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.120 -3.158 -2.785 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -0.998 -3.272 -3.620 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -0.348 -2.119 -4.035 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -0.740 -0.872 -3.694 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -1.841 -0.777 -2.913 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -2.863 -4.386 -2.341 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -3.954 -4.659 -3.103 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.275 -4.342 -1.046 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -2.080 -5.503 -2.419 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -1.894 -2.059 1.124 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -2.017 -3.693 3.032 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.524 -2.363 2.482 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -2.274 1.612 0.075 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.956 2.925 0.257 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -1.882 3.646 -0.935 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -1.513 4.992 -0.935 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -1.246 5.653 0.269 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -1.341 4.930 1.462 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -1.695 3.575 1.456 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -0.840 7.104 0.271 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -1.040 7.719 1.471 0.00 0.00 -0.166 F ATOM 50 F LIG 1 0.479 7.270 -0.019 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.520 7.845 -0.647 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12