REMARK Name = BDB023571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.828 0.489 0.232 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.739 1.341 -0.061 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.469 0.796 -0.133 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.815 1.456 -0.406 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.801 0.493 -0.293 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.247 -0.841 -0.094 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.939 2.631 -0.694 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.221 -0.557 0.058 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.266 -1.404 0.341 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.051 -2.711 0.540 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.564 -0.892 0.427 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.500 -1.751 -1.315 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.094 -3.021 -1.167 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.321 -3.846 -2.273 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.956 -3.417 -3.546 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.236 -4.434 -4.905 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.368 -2.169 -3.723 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.142 -1.342 -2.618 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.245 1.062 0.308 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.213 0.293 1.218 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.520 2.506 -4.358 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.268 1.736 -3.163 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.511 0.416 -3.162 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.163 0.031 -1.933 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.709 1.105 -1.124 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.798 2.200 -1.970 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.159 2.385 0.858 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.047 2.772 0.776 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.792 -1.447 1.074 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.687 -0.734 2.303 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -1.597 -1.755 3.406 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -2.849 -2.385 3.953 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -2.054 -1.427 4.800 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -0.460 -2.631 3.312 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -0.445 -3.056 2.433 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.194 0.723 -0.647 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.000 1.387 0.451 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.792 0.585 1.215 0.00 0.00 -0.255 NA ATOM 39 C LIG 1 -5.515 1.180 2.197 0.00 0.00 +0.149 A ATOM 40 C LIG 1 -5.488 2.539 2.450 0.00 0.00 +0.141 A ATOM 41 F LIG 1 -6.231 3.066 3.432 0.00 0.00 -0.204 F ATOM 42 C LIG 1 -4.683 3.350 1.667 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -3.923 2.769 0.653 0.00 0.00 +0.028 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10