REMARK Name = BDB001506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.812 2.907 -0.029 0.00 0.00 -0.297 N ATOM 2 H LIG 1 -0.675 3.781 0.469 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.198 2.614 -0.123 0.00 0.00 +0.164 A ATOM 4 C LIG 1 -3.068 3.666 -0.350 0.00 0.00 +0.181 A ATOM 5 F LIG 1 -2.640 4.933 -0.436 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -4.396 3.357 -0.467 0.00 0.00 +0.156 A ATOM 7 N LIG 1 -4.871 2.101 -0.370 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -3.977 1.124 -0.153 0.00 0.00 +0.221 A ATOM 9 N LIG 1 -2.655 1.348 -0.032 0.00 0.00 -0.196 NA BRANCH 8 10 ATOM 10 N LIG 1 -4.353 -0.209 -0.031 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.531 -0.766 0.152 0.00 0.00 +0.155 HD BRANCH 10 12 ATOM 12 C LIG 1 -5.574 -0.888 -0.084 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -5.575 -2.280 0.114 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -6.759 -3.022 0.073 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -7.962 -2.376 -0.168 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -7.997 -1.003 -0.368 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -6.806 -0.268 -0.325 0.00 0.00 +0.027 A BRANCH 15 18 ATOM 18 O LIG 1 -9.096 -3.131 -0.201 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -9.851 -2.545 -0.378 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 C LIG 1 2.596 0.403 0.199 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.635 1.713 0.685 0.00 0.00 +0.015 A ATOM 22 C LIG 1 1.494 2.521 0.604 0.00 0.00 +0.024 A ATOM 23 C LIG 1 0.290 2.034 0.067 0.00 0.00 +0.032 A ATOM 24 C LIG 1 0.276 0.724 -0.425 0.00 0.00 +0.024 A ATOM 25 C LIG 1 1.410 -0.092 -0.346 0.00 0.00 +0.015 A BRANCH 20 27 ATOM 26 O LIG 1 3.597 -1.687 0.482 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 3.783 -0.496 0.264 0.00 0.00 +0.248 C ATOM 28 N LIG 1 4.995 0.127 0.029 0.00 0.00 -0.281 N ATOM 29 H LIG 1 4.964 1.093 -0.271 0.00 0.00 +0.155 HD BRANCH 28 30 ATOM 30 C LIG 1 6.279 -0.458 0.066 0.00 0.00 +0.037 A ATOM 31 C LIG 1 6.522 -1.780 0.447 0.00 0.00 +0.068 A ATOM 32 C LIG 1 7.827 -2.270 0.458 0.00 0.00 +0.119 A ATOM 33 C LIG 1 8.900 -1.464 0.100 0.00 0.00 +0.045 A ATOM 34 C LIG 1 8.668 -0.145 -0.277 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.364 0.356 -0.293 0.00 0.00 +0.023 A BRANCH 32 36 ATOM 36 O LIG 1 8.095 -3.558 0.823 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 7.252 -3.999 1.022 0.00 0.00 +0.292 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 20 27 ENDBRANCH 1 23 TORSDOF 8