REMARK Name = BDB010887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.539 -0.451 -0.784 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.170 -0.619 -0.625 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.054 -1.936 -0.264 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.216 -2.483 -0.169 0.00 0.00 +0.183 A ATOM 5 N LIG 1 1.474 -3.750 0.186 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.370 -4.451 0.444 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.914 -4.029 0.372 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.151 -2.750 0.002 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.170 -1.575 -0.497 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.541 -5.864 0.851 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.550 -6.603 1.116 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.510 -6.307 1.070 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.121 -7.826 1.452 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.827 -8.773 1.756 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.251 -7.835 1.395 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.648 -6.518 0.993 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.550 -2.364 -0.099 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.283 -2.026 1.048 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.624 -1.657 0.946 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -5.495 -1.210 2.360 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.261 -1.640 -0.293 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.554 -2.001 -1.438 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.208 -2.365 -1.340 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 2.222 0.822 -1.238 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 3.195 1.370 -0.167 0.00 0.00 +0.030 C ATOM 26 C LIG 1 3.728 2.752 -0.573 0.00 0.00 +0.034 C ATOM 27 C LIG 1 4.614 3.347 0.521 0.00 0.00 +0.160 C ATOM 28 O LIG 1 5.215 2.360 1.358 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 5.616 1.205 0.627 0.00 0.00 +0.160 C ATOM 30 C LIG 1 4.390 0.442 0.137 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 2.138 0.390 -3.592 0.00 0.00 +0.195 C ATOM 32 O LIG 1 2.955 0.556 -2.443 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.858 0.389 -0.836 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.384 1.032 0.464 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.716 1.770 0.214 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.521 3.270 0.014 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.880 3.939 1.244 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -2.938 4.549 2.165 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -0.980 2.975 2.036 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.331 1.947 1.117 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7