REMARK Name = BDB036568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.717 -0.957 0.427 0.00 0.00 +0.078 A ATOM 2 C LIG 1 -2.088 -2.228 0.348 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -1.161 -2.525 -0.666 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -0.843 -1.529 -1.606 0.00 0.00 +0.068 A ATOM 5 C LIG 1 -1.490 -0.311 -1.512 0.00 0.00 +0.171 A ATOM 6 O LIG 1 -1.084 0.498 -2.525 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 -0.164 -0.173 -3.311 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 0.008 -1.364 -2.731 0.00 0.00 +0.188 A ATOM 9 C LIG 1 -2.419 0.023 -0.529 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -3.668 -0.752 1.457 0.00 0.00 -0.295 N ATOM 11 H LIG 1 -3.531 -1.425 2.208 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 -6.198 1.723 1.440 0.00 0.00 +0.038 A ATOM 13 N LIG 1 -6.087 1.290 2.730 0.00 0.00 -0.280 N ATOM 14 H LIG 1 -6.616 1.594 3.541 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 -5.167 0.331 2.899 0.00 0.00 -0.158 NA ATOM 16 C LIG 1 -4.631 0.161 1.688 0.00 0.00 +0.145 A ATOM 17 C LIG 1 -5.266 0.991 0.735 0.00 0.00 +0.068 A BRANCH 12 19 ATOM 18 C LIG 1 -6.593 4.158 1.121 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -7.177 2.758 1.017 0.00 0.00 +0.051 C ENDBRANCH 12 19 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 O LIG 1 -2.453 -3.114 1.341 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -1.930 -4.435 1.264 0.00 0.00 +0.277 C ENDBRANCH 2 20 BRANCH 8 22 ATOM 22 N LIG 1 0.930 -2.243 -3.288 0.00 0.00 -0.196 N ATOM 23 H LIG 1 1.329 -1.912 -4.166 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 2.083 -3.051 -2.378 0.00 0.00 +0.074 S ATOM 25 O LIG 1 3.199 -3.306 -3.265 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 1.440 -4.130 -1.660 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 2.632 -1.842 -1.198 0.00 0.00 +0.112 A ATOM 28 C LIG 1 3.356 -0.735 -1.650 0.00 0.00 +0.075 A ATOM 29 C LIG 1 3.792 0.214 -0.728 0.00 0.00 +0.130 A ATOM 30 C LIG 1 3.484 0.075 0.629 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.776 -1.043 1.074 0.00 0.00 +0.005 A ATOM 32 C LIG 1 2.356 -2.012 0.163 0.00 0.00 +0.029 A BRANCH 29 33 ATOM 33 O LIG 1 4.461 1.307 -1.230 0.00 0.00 -0.456 OA BRANCH 33 34 ATOM 34 C LIG 1 5.605 1.700 -0.573 0.00 0.00 +0.129 A ATOM 35 C LIG 1 5.744 3.063 -0.301 0.00 0.00 +0.049 A ATOM 36 C LIG 1 6.896 3.529 0.333 0.00 0.00 +0.042 A ATOM 37 C LIG 1 7.903 2.630 0.671 0.00 0.00 +0.124 A ATOM 38 F LIG 1 9.009 3.079 1.278 0.00 0.00 -0.205 F ATOM 39 C LIG 1 7.783 1.275 0.382 0.00 0.00 +0.042 A ATOM 40 C LIG 1 6.631 0.805 -0.251 0.00 0.00 +0.049 A ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 9