REMARK Name = BDB023505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.274 -0.903 1.061 0.00 0.00 -0.011 A ATOM 2 C LIG 1 2.555 0.149 1.653 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.240 0.341 1.264 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.279 1.337 1.744 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.890 1.161 1.028 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.811 0.020 0.111 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.514 2.110 2.652 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.600 -0.463 0.328 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.292 -1.503 -0.250 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.698 -2.311 -1.135 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.622 -1.728 0.109 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.001 0.431 -1.360 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.393 1.594 -1.879 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.561 1.962 -3.216 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.330 1.168 -4.061 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.549 1.628 -5.704 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.924 0.004 -3.583 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.755 -0.364 -2.245 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.727 -1.133 1.434 0.00 0.00 +0.178 C BRANCH 19 24 ATOM 20 C LIG 1 7.108 1.807 -1.880 0.00 0.00 +0.172 C ATOM 21 N LIG 1 6.581 0.679 -1.152 0.00 0.00 -0.274 N ATOM 22 N LIG 1 6.853 -0.566 -1.575 0.00 0.00 -0.180 NA ATOM 23 C LIG 1 6.224 -1.343 -0.691 0.00 0.00 +0.140 A ATOM 24 C LIG 1 5.531 -0.604 0.298 0.00 0.00 +0.023 A ATOM 25 C LIG 1 5.805 0.713 -0.031 0.00 0.00 +0.114 A ENDBRANCH 19 24 BRANCH 19 26 ATOM 26 O LIG 1 4.958 -2.517 1.674 0.00 0.00 -0.382 OA ATOM 27 H LIG 1 4.232 -2.828 2.239 0.00 0.00 +0.211 HD ENDBRANCH 19 26 ENDBRANCH 1 19 BRANCH 6 28 ATOM 28 O LIG 1 -1.821 -0.925 0.472 0.00 0.00 -0.346 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.632 -1.673 1.669 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 C LIG 1 -2.926 -2.394 2.002 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -3.466 -3.355 0.948 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -2.875 -3.907 2.206 0.00 0.00 +0.019 C BRANCH 30 33 ATOM 33 C LIG 1 -3.930 -1.603 2.775 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -4.681 -0.806 2.233 0.00 0.00 -0.275 OA ATOM 35 N LIG 1 -3.930 -1.811 4.121 0.00 0.00 -0.329 N ATOM 36 H LIG 1 -4.632 -1.333 4.669 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -3.364 -2.519 4.565 0.00 0.00 +0.145 HD ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 BRANCH 5 38 ATOM 38 C LIG 1 -2.137 1.816 1.410 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -2.945 2.379 0.264 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -2.538 3.565 -0.263 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -3.233 4.042 -1.325 0.00 0.00 +0.131 A ATOM 42 C LIG 1 -4.319 3.395 -1.892 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -5.134 4.059 -3.247 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -4.731 2.192 -1.337 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -4.038 1.675 -0.243 0.00 0.00 +0.026 A ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10