REMARK Name = BDB040004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.885 -1.674 -1.069 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.028 -0.570 -1.152 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.218 0.565 -1.551 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.272 -1.000 -0.621 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.442 -0.273 -0.505 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.565 -0.911 0.044 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.466 -2.261 0.457 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.265 -2.987 0.334 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.171 -2.325 -0.215 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.219 -2.817 -0.461 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.224 -0.648 -2.471 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -2.859 -0.640 -2.121 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -2.250 -1.718 -1.466 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.039 -2.846 -1.202 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.394 -2.877 -1.546 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.987 -1.782 -2.168 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 -4.838 0.586 -3.123 0.00 0.00 +0.172 C ATOM 18 F LIG 1 -3.874 1.532 -3.411 0.00 0.00 -0.234 F ATOM 19 C LIG 1 -5.440 0.227 -4.489 0.00 0.00 +0.056 C BRANCH 17 20 ATOM 20 C LIG 1 -5.896 1.296 -2.242 0.00 0.00 +0.274 C ATOM 21 F LIG 1 -7.064 0.582 -2.287 0.00 0.00 -0.233 F BRANCH 20 24 ATOM 22 C LIG 1 -3.601 3.189 -1.160 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -4.458 2.328 -0.390 0.00 0.00 -0.318 N ATOM 24 C LIG 1 -5.472 1.506 -0.819 0.00 0.00 +0.171 A ATOM 25 N LIG 1 -6.015 0.937 0.243 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 -5.341 1.364 1.360 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -4.405 2.190 0.964 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 2.158 -4.422 0.776 0.00 0.00 +0.418 C ATOM 29 F LIG 1 3.306 -4.919 1.312 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.193 -4.601 1.719 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.831 -5.253 -0.252 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 4.869 -0.153 0.193 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 4.752 0.992 1.094 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.534 0.606 2.497 0.00 0.00 +0.091 C ATOM 35 C LIG 1 5.004 1.834 3.244 0.00 0.00 -0.015 C ATOM 36 C LIG 1 5.432 1.728 4.692 0.00 0.00 +0.009 C ATOM 37 C LIG 1 4.158 2.439 4.343 0.00 0.00 +0.009 C ATOM 38 C LIG 1 5.746 2.728 2.292 0.00 0.00 +0.023 C ATOM 39 C LIG 1 5.963 1.822 1.087 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7