REMARK Name = BDB038400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.443 0.413 0.715 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.619 0.925 1.455 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.782 1.988 2.024 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.668 -0.104 1.440 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.921 -0.064 2.023 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.760 -1.175 1.858 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.303 -2.288 1.112 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.023 -2.312 0.522 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.216 -1.194 0.705 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.168 -0.919 0.209 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.101 2.818 1.074 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.908 2.217 1.186 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.683 1.060 0.534 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.653 0.507 -0.296 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -3.899 1.122 -0.410 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.127 2.295 0.304 0.00 0.00 +0.053 A BRANCH 15 17 ATOM 17 C LIG 1 -4.946 0.539 -1.255 0.00 0.00 +0.079 A ATOM 18 N LIG 1 -5.575 1.223 -2.278 0.00 0.00 -0.266 N ATOM 19 C LIG 1 -5.291 2.557 -2.761 0.00 0.00 +0.173 C ATOM 20 N LIG 1 -6.544 0.517 -2.891 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -6.512 -0.663 -2.273 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -5.531 -0.722 -1.266 0.00 0.00 +0.064 A BRANCH 22 23 ATOM 23 C LIG 1 -5.163 -1.931 -0.342 0.00 0.00 +0.167 A ATOM 24 N LIG 1 -5.755 -3.167 -0.276 0.00 0.00 -0.316 N ATOM 25 C LIG 1 -6.902 -3.655 -0.989 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.047 -3.884 0.642 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -4.076 -3.147 1.123 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.163 -1.917 0.520 0.00 0.00 -0.129 NA ENDBRANCH 22 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -3.247 3.999 1.806 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -2.345 4.064 2.288 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -4.848 5.765 1.295 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.474 5.191 0.993 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.543 -3.498 -0.272 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.520 -4.154 0.338 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.509 -4.430 -0.496 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.077 -3.142 -1.502 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.150 -1.172 2.454 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 6.085 -0.291 1.750 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 5.640 0.623 1.641 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 6.429 -0.790 0.407 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 7.647 -0.022 -0.151 0.00 0.00 +0.078 C ATOM 42 C LIG 1 8.050 -0.425 -1.598 0.00 0.00 +0.036 C ATOM 43 C LIG 1 9.082 -1.396 -0.999 0.00 0.00 +0.006 C ATOM 44 C LIG 1 9.036 -0.569 0.297 0.00 0.00 +0.036 C BRANCH 41 45 ATOM 45 O LIG 1 7.472 1.402 0.053 0.00 0.00 -0.387 OA ATOM 46 H LIG 1 7.459 1.483 1.025 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 11