REMARK Name = BDB016626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.423 -1.203 -0.667 0.00 0.00 -0.276 NA ATOM 2 C LIG 1 -1.654 0.189 -0.181 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.727 0.251 0.882 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.743 1.117 0.469 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.855 1.380 1.241 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.936 0.735 2.476 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.928 -0.146 2.907 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.300 1.018 3.489 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.464 1.627 -0.790 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.052 2.258 -1.314 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.811 -0.397 2.104 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.262 1.131 -1.286 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.796 1.381 -2.387 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.258 0.669 0.283 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.634 0.090 -0.827 0.00 0.00 +0.141 C ATOM 16 N LIG 1 2.034 -0.026 -0.488 0.00 0.00 -0.227 N ATOM 17 C LIG 1 2.716 -1.212 -0.413 0.00 0.00 +0.221 A ATOM 18 C LIG 1 4.015 -0.842 -0.195 0.00 0.00 +0.063 A ATOM 19 C LIG 1 4.040 0.600 -0.137 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.240 1.293 0.087 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.365 0.445 0.239 0.00 0.00 +0.061 A ATOM 22 C LIG 1 6.286 -0.990 0.171 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.092 -1.707 -0.053 0.00 0.00 +0.016 A ATOM 24 O LIG 1 2.130 -2.398 -0.581 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 0.720 -2.399 -0.339 0.00 0.00 +0.251 C ATOM 26 N LIG 1 2.798 1.074 -0.333 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 -0.011 -1.284 -1.117 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.143 2.153 0.596 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.327 2.585 1.920 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.581 1.673 2.873 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.254 3.935 2.264 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.496 4.440 3.893 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.010 4.888 1.285 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.201 4.482 -0.035 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.124 3.128 -0.377 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 7.710 1.029 0.482 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.743 0.402 0.628 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.698 2.372 0.531 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.634 2.612 0.696 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.398 -1.698 -1.648 0.00 0.00 +0.089 C BRANCH 40 42 ATOM 41 C LIG 1 -2.737 -3.942 -0.491 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -2.393 -3.234 -1.804 0.00 0.00 -0.003 C ATOM 43 C LIG 1 -3.391 -3.648 -2.889 0.00 0.00 +0.008 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5