REMARK Name = BDB005381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.611 0.681 -0.496 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.358 -0.157 -1.069 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.544 0.249 -0.541 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.992 -0.047 -0.626 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.519 1.054 0.251 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.483 1.825 0.846 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.557 2.765 1.620 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.266 1.283 0.295 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.060 1.534 0.364 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.919 1.280 0.450 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.892 0.771 -0.428 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -5.527 0.120 -1.544 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -7.258 0.978 -0.205 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -8.427 0.342 -1.301 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.689 1.707 0.898 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.746 2.233 1.774 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.379 2.023 1.550 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.352 -1.425 -0.089 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.027 -2.346 -0.909 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.371 -3.614 -0.433 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.043 -3.977 0.870 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.464 -5.538 1.455 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.378 -3.082 1.702 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.035 -1.813 1.227 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.580 0.936 -2.034 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.048 0.630 -0.774 0.00 0.00 +0.059 A ATOM 27 C LIG 1 2.930 0.300 0.267 0.00 0.00 +0.019 A ATOM 28 C LIG 1 4.315 0.220 0.046 0.00 0.00 -0.038 A ATOM 29 C LIG 1 4.813 0.474 -1.239 0.00 0.00 +0.008 A ATOM 30 C LIG 1 3.951 0.832 -2.276 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 1.613 2.710 -3.113 0.00 0.00 +0.277 C ATOM 32 O LIG 1 1.765 1.288 -3.083 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.251 -0.151 1.178 0.00 0.00 +0.131 C BRANCH 33 34 ATOM 34 C LIG 1 6.205 0.959 1.621 0.00 0.00 +0.219 C ATOM 35 N LIG 1 6.995 0.691 2.743 0.00 0.00 -0.307 N ATOM 36 C LIG 1 6.817 -0.464 3.609 0.00 0.00 +0.131 C ATOM 37 C LIG 1 7.804 1.773 3.282 0.00 0.00 +0.131 C ATOM 38 O LIG 1 6.295 2.025 1.011 0.00 0.00 -0.275 OA ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 -0.104 -1.243 -2.010 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.117 -2.608 -1.325 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -1.021 -1.206 -3.232 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7