REMARK Name = BDB006318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.793 1.764 -2.543 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.056 1.565 -1.263 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.516 0.841 -0.119 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.512 0.894 0.850 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.650 0.258 2.096 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.835 -0.434 2.361 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.862 -0.488 1.418 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.531 1.633 0.313 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.705 0.134 0.170 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.206 2.056 -0.962 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.124 2.874 -1.806 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.101 -1.239 1.766 0.00 0.00 +0.244 C ATOM 13 N LIG 1 5.258 -0.835 1.136 0.00 0.00 -0.307 N ATOM 14 H LIG 1 5.274 0.065 0.676 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.069 -2.140 2.597 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.527 -1.417 1.502 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 7.607 -0.970 0.554 0.00 0.00 -0.030 A ATOM 18 C LIG 1 8.454 0.096 0.886 0.00 0.00 +0.006 A ATOM 19 C LIG 1 9.438 0.526 -0.009 0.00 0.00 +0.014 A ATOM 20 C LIG 1 9.573 -0.106 -1.245 0.00 0.00 +0.013 A ATOM 21 I LIG 1 11.034 0.534 -2.577 0.00 0.00 -0.044 I ATOM 22 C LIG 1 8.732 -1.161 -1.593 0.00 0.00 +0.014 A ATOM 23 C LIG 1 7.750 -1.589 -0.697 0.00 0.00 +0.006 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 24 ATOM 24 C LIG 1 -1.770 1.957 1.023 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -2.954 1.151 0.543 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.913 -0.249 0.485 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -4.029 -0.979 0.062 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.219 -0.332 -0.300 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -5.261 1.068 -0.230 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -4.146 1.800 0.192 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -6.387 -1.101 -0.758 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -7.604 -1.160 -0.049 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -8.714 -1.840 -0.573 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -8.617 -2.501 -1.795 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.416 -2.478 -2.499 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.316 -1.783 -1.988 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 -7.792 -0.511 1.263 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -8.714 0.223 1.567 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.862 -0.900 2.150 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -7.098 -0.429 2.975 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8