REMARK Name = BDB024981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.264 -0.619 -2.232 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.499 -1.230 -1.222 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.040 -2.428 -0.547 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.935 -2.035 0.635 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.942 -3.412 -0.159 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.941 -2.754 0.763 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.476 -1.437 0.213 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.256 -0.893 0.681 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.381 -1.419 1.599 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.615 -0.560 1.695 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -0.401 0.533 0.874 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.792 0.326 0.209 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.506 1.061 -0.734 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.721 0.525 -1.187 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.233 -0.706 -0.744 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.933 0.326 -2.938 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.300 1.674 0.703 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.943 1.697 -0.690 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.006 2.791 -0.789 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.542 4.152 -0.247 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.072 4.183 0.184 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.655 3.020 1.089 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.443 4.651 0.863 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.053 5.707 0.867 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.522 3.815 1.914 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.148 4.258 2.526 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.314 -0.633 -3.395 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.492 -1.210 -2.380 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.819 -0.770 2.559 0.00 0.00 +0.130 C BRANCH 29 30 ATOM 30 C LIG 1 -3.016 -1.253 1.772 0.00 0.00 +0.055 A ATOM 31 N LIG 1 -4.029 -0.375 1.575 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 -5.098 -0.792 0.851 0.00 0.00 +0.258 A ATOM 33 F LIG 1 -6.066 0.123 0.685 0.00 0.00 -0.180 F ATOM 34 C LIG 1 -5.227 -2.056 0.294 0.00 0.00 +0.210 A ATOM 35 C LIG 1 -4.162 -2.922 0.518 0.00 0.00 +0.171 A ATOM 36 F LIG 1 -4.193 -4.166 0.016 0.00 0.00 -0.201 F ATOM 37 C LIG 1 -3.047 -2.538 1.252 0.00 0.00 +0.066 A BRANCH 34 38 ATOM 38 O LIG 1 -6.261 -2.554 -0.445 0.00 0.00 -0.488 OA ATOM 39 C LIG 1 -7.365 -1.691 -0.688 0.00 0.00 +0.277 C ENDBRANCH 34 38 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7