REMARK Name = BDB003779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.922 0.455 -0.367 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.150 0.859 -1.263 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.079 -0.089 0.182 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.174 0.028 -0.580 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -4.366 -0.451 -0.145 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -5.477 -0.274 -0.991 0.00 0.00 -0.321 N ATOM 7 C LIG 1 -6.670 0.309 -0.524 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -7.344 -0.193 0.594 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -6.969 -1.454 1.269 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -5.642 -1.772 1.569 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -5.445 -2.896 2.486 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -7.907 -2.160 1.653 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -8.523 0.428 1.061 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -9.036 1.559 0.435 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -8.383 2.071 -0.675 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -7.221 1.451 -1.146 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.472 -1.105 1.082 0.00 0.00 +0.106 A ATOM 18 C LIG 1 -3.277 -1.175 1.784 0.00 0.00 +0.144 A ATOM 19 N LIG 1 -2.094 -0.680 1.373 0.00 0.00 -0.220 NA BRANCH 6 20 ATOM 20 C LIG 1 -5.271 -0.336 -2.463 0.00 0.00 +0.083 C ATOM 21 C LIG 1 -4.403 0.783 -3.047 0.00 0.00 +0.030 C ATOM 22 C LIG 1 -4.742 -1.716 -2.875 0.00 0.00 +0.030 C ENDBRANCH 6 20 ENDBRANCH 1 3 BRANCH 1 26 ATOM 23 C LIG 1 3.151 0.806 0.797 0.00 0.00 -0.022 A ATOM 24 C LIG 1 2.694 1.347 -0.422 0.00 0.00 +0.061 A ATOM 25 C LIG 1 1.332 1.202 -0.769 0.00 0.00 +0.036 A ATOM 26 C LIG 1 0.406 0.548 0.059 0.00 0.00 +0.034 A ATOM 27 C LIG 1 0.877 0.033 1.264 0.00 0.00 +0.023 A ATOM 28 C LIG 1 2.221 0.161 1.630 0.00 0.00 +0.007 A BRANCH 24 29 ATOM 29 C LIG 1 3.616 2.071 -1.373 0.00 0.00 +0.418 C ATOM 30 F LIG 1 4.596 1.265 -1.869 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.983 2.589 -2.464 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.255 3.124 -0.789 0.00 0.00 -0.166 F ENDBRANCH 24 29 BRANCH 23 33 ATOM 33 C LIG 1 4.593 0.928 1.270 0.00 0.00 +0.120 C BRANCH 33 37 ATOM 34 N LIG 1 7.913 -0.664 0.544 0.00 0.00 -0.300 NA ATOM 35 C LIG 1 7.642 0.261 1.653 0.00 0.00 +0.100 C ATOM 36 C LIG 1 6.404 -0.177 2.472 0.00 0.00 +0.100 C ATOM 37 N LIG 1 5.168 -0.363 1.682 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 5.474 -1.243 0.531 0.00 0.00 +0.100 C ATOM 39 C LIG 1 6.720 -0.840 -0.297 0.00 0.00 +0.100 C BRANCH 34 41 ATOM 40 C LIG 1 9.133 0.993 -0.960 0.00 0.00 +0.020 C ATOM 41 C LIG 1 9.123 -0.338 -0.214 0.00 0.00 +0.081 C ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 23 33 ENDBRANCH 1 26 TORSDOF 7