REMARK Name = BDB035839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.564 0.765 -0.053 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.057 0.769 1.270 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.679 0.668 1.537 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.825 0.560 0.444 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.664 0.435 0.404 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.964 0.350 -1.020 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.204 0.414 -1.788 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.379 0.370 -2.992 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.327 0.549 -0.852 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.678 0.646 -1.132 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.295 0.238 -1.510 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.384 0.143 -0.620 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.731 0.034 -1.044 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.943 0.030 -2.435 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.888 0.119 -3.339 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.575 0.219 -2.878 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.966 -0.089 -0.025 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -5.763 0.253 1.488 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -7.145 0.947 1.482 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.972 1.115 -0.043 0.00 0.00 +0.051 C BRANCH 17 21 ATOM 21 C LIG 1 -6.686 -1.498 -0.210 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -6.126 -2.744 -0.129 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.757 -3.087 0.138 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -7.138 -3.626 -0.356 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -8.255 -2.969 -0.558 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -7.971 -1.628 -0.468 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 O LIG 1 -7.218 2.161 2.259 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -8.468 2.836 2.221 0.00 0.00 +0.194 C ENDBRANCH 19 27 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.141 0.668 2.942 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.450 -0.471 3.226 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.267 1.690 3.156 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.097 0.780 3.902 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.056 0.858 -0.293 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 N LIG 1 5.707 -0.396 0.089 0.00 0.00 -0.305 NA ATOM 35 H LIG 1 5.206 -1.162 -0.363 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.161 -0.388 -0.203 0.00 0.00 +0.043 C ATOM 37 C LIG 1 7.643 -1.867 -0.059 0.00 0.00 +0.024 C ATOM 38 C LIG 1 8.313 -1.736 -1.441 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.377 -0.548 -1.738 0.00 0.00 +0.024 C BRANCH 36 40 ATOM 40 C LIG 1 7.964 0.658 0.579 0.00 0.00 +0.181 C BRANCH 40 42 ATOM 41 C LIG 1 10.139 1.433 1.068 0.00 0.00 +0.194 C ATOM 42 O LIG 1 9.362 0.516 0.309 0.00 0.00 -0.381 OA ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10