REMARK Name = BDB019311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.690 0.354 -0.456 0.00 0.00 +0.134 A ATOM 2 C LIG 1 5.755 -1.059 -0.517 0.00 0.00 +0.080 A ATOM 3 C LIG 1 4.577 -1.818 -0.668 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.342 -1.167 -0.753 0.00 0.00 +0.090 A ATOM 5 N LIG 1 2.083 -1.697 -0.897 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.267 -0.666 -0.915 0.00 0.00 +0.116 A ATOM 7 C LIG 1 -0.227 -0.692 -1.001 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -0.842 -0.914 0.405 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.166 -0.127 0.343 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.762 0.199 1.694 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.048 -0.343 1.773 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.843 -0.213 2.891 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.311 0.498 3.967 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.022 1.057 3.907 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.253 0.701 5.394 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.369 -0.997 0.592 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.232 -1.484 0.403 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.236 0.911 2.759 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.769 1.064 -0.444 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -3.320 -0.947 -0.321 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -3.328 -1.473 -1.424 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.859 0.640 -1.512 0.00 0.00 +0.071 C ATOM 23 C LIG 1 0.167 1.730 -1.877 0.00 0.00 +0.041 C ATOM 24 C LIG 1 1.320 1.801 -0.884 0.00 0.00 +0.125 C ATOM 25 N LIG 1 1.966 0.509 -0.808 0.00 0.00 -0.327 N ATOM 26 C LIG 1 3.299 0.221 -0.690 0.00 0.00 +0.072 A ATOM 27 C LIG 1 4.446 1.011 -0.542 0.00 0.00 +0.074 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.923 -2.347 0.911 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.686 -2.605 2.272 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.385 -1.581 3.088 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.761 -3.897 2.793 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.480 -4.185 4.468 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.074 -4.966 1.959 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.312 -4.734 0.605 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.238 -3.437 0.086 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 7.021 -1.858 -0.435 0.00 0.00 +0.245 C ATOM 37 O LIG 1 7.028 -3.075 -0.590 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.190 -1.207 -0.177 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.225 -0.198 -0.101 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 9.045 -1.744 -0.160 0.00 0.00 +0.145 HD ENDBRANCH 2 36 BRANCH 1 42 ATOM 41 C LIG 1 6.831 2.461 -0.276 0.00 0.00 +0.277 C ATOM 42 O LIG 1 6.875 1.039 -0.314 0.00 0.00 -0.494 OA ENDBRANCH 1 42 BRANCH 19 43 ATOM 43 C LIG 1 -2.741 2.128 -0.682 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -3.275 2.430 -2.105 0.00 0.00 -0.003 C ATOM 45 C LIG 1 -4.056 3.752 -2.074 0.00 0.00 +0.008 C ATOM 46 C LIG 1 -4.181 1.338 -2.667 0.00 0.00 +0.008 C ENDBRANCH 43 44 ENDBRANCH 19 43 TORSDOF 5