REMARK Name = BDB053831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.927 -1.288 -2.042 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -0.968 -0.184 -1.491 0.00 0.00 +0.223 C ATOM 3 N LIG 1 0.147 0.656 -1.432 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.281 0.307 -0.870 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.114 -0.875 -0.291 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.806 -1.705 -1.406 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.130 -0.902 -2.665 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.314 0.518 -2.389 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -5.040 0.636 -1.681 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.048 1.107 -1.943 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.159 -0.465 0.777 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -4.784 -1.480 1.541 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -5.729 -1.175 2.517 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -6.300 -2.167 3.214 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.075 0.142 2.764 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -6.986 0.442 3.700 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.476 1.166 2.043 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -4.523 0.866 1.061 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -2.237 -1.742 0.456 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -1.595 -2.134 -0.171 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 0.146 1.957 -0.799 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.969 3.115 -1.313 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -0.519 3.152 -1.436 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 1.441 0.093 -1.841 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 2.404 0.052 -0.689 0.00 0.00 -0.002 A ATOM 26 C LIG 1 2.379 -0.841 0.434 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.451 -0.502 1.270 0.00 0.00 +0.052 A ATOM 28 C LIG 1 3.700 -1.182 2.476 0.00 0.00 +0.026 A ATOM 29 C LIG 1 2.845 -2.226 2.840 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.778 -2.588 2.026 0.00 0.00 +0.039 A ATOM 31 N LIG 1 4.123 0.538 0.662 0.00 0.00 -0.340 N ATOM 32 C LIG 1 1.546 -1.907 0.832 0.00 0.00 +0.133 A ATOM 33 F LIG 1 0.519 -2.295 0.064 0.00 0.00 -0.205 F ATOM 34 C LIG 1 3.503 0.875 -0.513 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 5.304 1.213 1.195 0.00 0.00 +0.180 C BRANCH 35 36 ATOM 36 C LIG 1 6.530 0.381 1.054 0.00 0.00 +0.103 A ATOM 37 N LIG 1 7.443 0.371 2.036 0.00 0.00 -0.082 NA ATOM 38 O LIG 1 8.449 -0.477 1.609 0.00 0.00 -0.363 OA ATOM 39 C LIG 1 8.141 -0.958 0.381 0.00 0.00 +0.230 A ATOM 40 C LIG 1 6.940 -0.442 -0.025 0.00 0.00 +0.069 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8