REMARK Name = BDB019247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.716 0.453 -0.161 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 0.485 -1.007 -0.212 0.00 0.00 +0.134 C ATOM 3 C LIG 1 1.257 -1.705 -1.307 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.079 -2.683 -0.743 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.905 -3.488 -1.499 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.892 -3.288 -2.879 0.00 0.00 +0.043 A ATOM 7 C LIG 1 2.075 -2.307 -3.468 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 3.900 -4.259 -3.883 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.934 -2.699 0.637 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.420 -3.313 1.274 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 1.248 -1.502 -2.678 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.012 -1.748 1.063 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.705 -1.541 2.228 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.054 -1.084 -0.349 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.518 0.010 0.635 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.886 0.537 0.346 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.990 -0.163 0.192 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.988 0.755 -0.021 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -4.487 2.054 0.013 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -5.293 3.183 -0.169 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -6.657 2.957 -0.394 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -7.186 1.657 -0.434 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -6.354 0.543 -0.247 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -3.150 1.881 0.248 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -2.130 2.899 0.373 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.797 2.378 -0.145 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.392 1.079 0.571 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -1.664 -2.470 -0.203 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.914 -3.229 -1.358 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.618 -2.708 -2.560 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.458 -4.512 -1.283 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.743 -5.430 -2.713 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.768 -5.066 -0.044 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.531 -4.329 1.115 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.984 -3.044 1.037 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -8.629 1.408 -0.671 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -9.172 0.320 -0.708 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -9.332 2.541 -0.851 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -10.247 2.221 -0.996 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 2.065 0.979 0.039 0.00 0.00 +0.090 C BRANCH 40 41 ATOM 41 C LIG 1 2.632 1.040 1.468 0.00 0.00 +0.050 C BRANCH 41 44 ATOM 42 C LIG 1 6.429 1.372 1.202 0.00 0.00 +0.120 A ATOM 43 C LIG 1 5.139 0.834 1.218 0.00 0.00 +0.049 A ATOM 44 C LIG 1 4.020 1.639 1.478 0.00 0.00 -0.043 A ATOM 45 C LIG 1 4.210 3.004 1.717 0.00 0.00 +0.004 A ATOM 46 C LIG 1 5.495 3.547 1.704 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.602 2.734 1.448 0.00 0.00 +0.045 A BRANCH 42 49 ATOM 48 C LIG 1 8.753 0.967 0.907 0.00 0.00 +0.277 C ATOM 49 O LIG 1 7.421 0.469 0.936 0.00 0.00 -0.495 OA ENDBRANCH 42 49 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7