REMARK Name = BDB026119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -1.440 0.616 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.649 -0.177 0.498 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.508 0.109 1.226 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.041 -0.847 2.105 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.416 -2.095 2.206 0.00 0.00 +0.134 A ATOM 6 F LIG 1 0.901 -3.043 3.024 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.725 -2.398 1.469 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.374 -3.853 -3.162 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.591 -2.866 -2.010 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.791 -3.183 -1.180 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.769 -4.544 -0.634 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.917 -2.129 -0.127 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.146 -2.314 0.770 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.635 -1.951 0.740 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.467 -1.671 -0.131 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.279 -2.696 -1.187 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.215 -0.518 2.897 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.260 0.217 2.363 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.205 0.394 3.269 0.00 0.00 +0.164 A ATOM 20 S LIG 1 3.858 -0.268 4.820 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.373 -0.874 4.221 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 5.466 1.123 3.064 0.00 0.00 +0.272 C ATOM 23 N LIG 1 5.995 1.255 1.761 0.00 0.00 -0.293 N ATOM 24 C LIG 1 5.314 0.786 0.547 0.00 0.00 +0.123 C ATOM 25 C LIG 1 6.255 0.621 -0.668 0.00 0.00 +0.103 C ATOM 26 N LIG 1 7.178 1.743 -0.920 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 6.475 2.920 -1.429 0.00 0.00 +0.105 C ATOM 28 C LIG 1 7.911 2.039 0.330 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.021 2.283 1.562 0.00 0.00 +0.123 C ATOM 30 O LIG 1 6.090 1.610 4.015 0.00 0.00 -0.268 OA ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.294 0.736 -0.364 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.149 0.339 -0.753 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.919 2.015 -0.681 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.114 2.589 -0.358 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.907 2.710 -1.560 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.290 2.992 -1.178 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.086 3.666 -2.033 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.573 4.123 -3.347 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -4.293 4.721 -4.135 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.256 3.835 -3.602 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -1.897 4.166 -4.491 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.437 3.156 -2.737 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.780 2.570 0.170 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.942 2.929 1.170 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.943 1.225 0.236 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.992 3.107 0.471 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6