REMARK Name = BDB018064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.827 -0.353 0.978 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.154 0.740 1.537 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.641 1.857 1.722 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.336 0.566 1.819 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.162 0.931 0.573 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.445 0.091 0.752 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.259 -0.027 -0.515 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.523 0.531 -0.307 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.485 0.582 -1.293 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.147 0.045 -2.536 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.881 -0.522 -2.767 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.304 0.074 -3.811 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.642 0.988 0.997 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.462 1.418 1.399 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.924 -0.561 -1.749 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.905 -1.196 1.276 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.476 0.767 1.724 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.320 1.046 2.904 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.811 -0.839 2.215 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.306 -1.870 2.151 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.150 -1.648 0.908 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.356 2.413 0.287 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.308 2.864 -1.043 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.076 1.978 -2.026 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.496 4.209 -1.365 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.442 4.735 -3.003 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.736 5.138 -0.356 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.785 4.713 0.971 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.598 3.364 1.290 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.744 -0.062 -0.700 0.00 0.00 +0.039 A ATOM 31 C LIG 1 4.863 -1.050 -1.136 0.00 0.00 +0.015 A ATOM 32 C LIG 1 3.580 -1.136 -0.580 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.153 -0.249 0.426 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.069 0.720 0.864 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.355 0.809 0.316 0.00 0.00 +0.015 A BRANCH 30 38 ATOM 36 C LIG 1 8.538 0.034 -3.243 0.00 0.00 +0.167 C ATOM 37 N LIG 1 7.274 0.314 -2.596 0.00 0.00 -0.183 N ATOM 38 C LIG 1 7.118 0.047 -1.243 0.00 0.00 +0.269 C ATOM 39 O LIG 1 8.057 -0.028 -0.452 0.00 0.00 -0.268 OA BRANCH 37 40 ATOM 40 O LIG 1 6.194 0.027 -3.459 0.00 0.00 -0.292 OA ATOM 41 H LIG 1 5.849 0.923 -3.635 0.00 0.00 +0.242 HD ENDBRANCH 37 40 ENDBRANCH 30 38 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -2.870 -2.118 1.891 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.636 -2.885 0.853 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.931 -3.822 -0.098 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.812 -4.379 0.983 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6