REMARK Name = BDB011525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.190 -2.248 0.643 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.749 -1.046 -0.142 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -3.487 -1.209 -1.119 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.397 0.219 0.339 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -1.306 0.416 1.244 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -0.126 -0.337 1.117 0.00 0.00 +0.154 A ATOM 7 C LIG 1 0.976 -0.046 1.924 0.00 0.00 +0.080 A ATOM 8 C LIG 1 0.898 0.929 2.921 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -0.278 1.658 3.072 0.00 0.00 +0.003 A ATOM 10 O LIG 1 0.018 -1.227 0.084 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 -1.367 1.414 2.228 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.709 -2.437 0.315 0.00 0.00 +0.261 C ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 2.254 -0.750 1.731 0.00 0.00 +0.250 C ATOM 14 N LIG 1 3.135 -0.260 0.769 0.00 0.00 -0.295 N ATOM 15 C LIG 1 2.749 0.710 -0.268 0.00 0.00 +0.123 C ATOM 16 C LIG 1 3.958 1.480 -0.834 0.00 0.00 +0.103 C ATOM 17 N LIG 1 5.025 0.566 -1.282 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 5.460 -0.275 -0.153 0.00 0.00 +0.103 C ATOM 19 C LIG 1 4.292 -1.090 0.434 0.00 0.00 +0.123 C ATOM 20 O LIG 1 2.482 -1.712 2.460 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 6.135 1.266 -1.951 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 6.928 2.322 -1.159 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 O LIG 1 6.184 3.528 -1.011 0.00 0.00 -0.394 OA ATOM 24 H LIG 1 6.751 4.154 -0.530 0.00 0.00 +0.209 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 7 13 BRANCH 1 26 ATOM 25 C LIG 1 -4.099 -3.773 1.041 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -2.966 -3.443 0.326 0.00 0.00 -0.300 N ATOM 27 H LIG 1 -2.980 -3.769 -0.638 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -4.392 -3.244 2.109 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -5.000 -4.807 0.324 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -5.978 -5.476 1.287 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -3.422 -6.700 0.301 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -4.203 -5.758 -0.495 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.848 -6.292 -1.078 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -2.993 1.405 -0.295 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 -1.978 2.211 -1.102 0.00 0.00 -0.022 A ATOM 36 C LIG 1 -1.648 3.574 -0.831 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -0.626 4.208 -1.599 0.00 0.00 -0.004 A ATOM 38 C LIG 1 -0.298 5.556 -1.306 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -0.944 6.277 -0.304 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -1.942 5.671 0.435 0.00 0.00 +0.001 A ATOM 41 C LIG 1 0.018 3.467 -2.622 0.00 0.00 +0.026 A ATOM 42 BR LIG 1 1.416 4.190 -3.703 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 -0.339 2.149 -2.900 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -2.287 4.344 0.173 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -1.331 1.532 -2.152 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9