REMARK Name = BDB041691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.561 -0.005 -0.066 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.804 0.227 -0.949 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.963 -0.808 -0.842 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.056 -0.502 -1.352 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.791 -2.035 -0.187 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.647 -2.181 0.602 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.243 -3.244 1.412 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.405 -2.789 2.389 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.029 -1.619 1.917 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.681 -1.218 0.771 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.010 0.384 -1.421 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.824 0.577 -0.696 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.707 -0.254 -0.885 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.802 -1.288 -1.835 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.979 -1.493 -2.555 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.080 -0.665 -2.346 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 4.205 1.264 -1.168 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.960 1.553 0.512 0.00 0.00 +0.242 C ATOM 19 N LIG 1 4.914 0.825 0.009 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.774 -0.129 0.318 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.340 2.618 0.040 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 6.010 0.213 2.587 0.00 0.00 +0.020 C ATOM 23 C LIG 1 6.682 0.918 1.658 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 8.157 1.200 1.669 0.00 0.00 +0.195 C BRANCH 24 25 ATOM 25 O LIG 1 8.778 0.732 2.866 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 8.490 1.330 3.576 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 27 ATOM 27 C LIG 1 -1.419 -4.645 1.251 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.265 -5.489 2.360 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.387 -6.870 2.209 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.644 -7.416 0.952 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -1.770 -6.583 -0.159 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.651 -5.199 -0.015 0.00 0.00 +0.028 A ENDBRANCH 7 27 BRANCH 2 33 ATOM 33 N LIG 1 -2.466 1.528 -0.689 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -3.474 1.516 -0.830 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.823 2.726 -0.906 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -0.629 2.811 -1.165 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.664 3.953 -0.837 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.245 5.089 -1.546 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -2.999 6.273 -1.510 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -4.168 6.310 -0.730 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.581 5.185 -0.012 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -3.832 4.009 -0.063 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -2.539 7.499 -2.260 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -1.809 7.206 -3.373 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.756 8.309 -1.497 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.573 8.276 -2.690 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 2 33 BRANCH 5 47 ATOM 47 C LIG 1 -4.005 -2.846 -0.012 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -4.836 -2.387 1.184 0.00 0.00 +0.025 C ENDBRANCH 5 47 TORSDOF 11