REMARK Name = BDB038310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.140 0.104 0.287 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.209 -0.794 -0.255 0.00 0.00 +0.136 A ATOM 3 F LIG 1 -1.609 -1.990 -0.715 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.158 -0.506 -0.303 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.632 0.704 0.199 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -0.286 1.601 0.753 0.00 0.00 +0.166 A ATOM 7 F LIG 1 0.135 2.777 1.244 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -1.651 1.317 0.795 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.690 -0.448 1.474 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -6.299 -0.765 0.250 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -5.458 -0.797 -0.867 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -4.132 -0.527 -0.865 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -3.570 -0.209 0.321 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -4.313 -0.159 1.498 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -7.669 -1.056 0.190 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -8.457 -0.288 -0.807 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -9.464 -1.151 -1.644 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -8.739 -2.421 -2.127 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -8.019 -3.199 -1.019 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -7.980 -2.485 0.328 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 -10.617 -1.556 -0.794 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 -11.348 -1.976 -1.375 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -11.054 -0.692 -0.450 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -9.962 -0.281 -2.844 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 -10.809 -1.032 -3.878 0.00 0.00 +0.371 C ATOM 26 F LIG 1 -11.912 -1.569 -3.299 0.00 0.00 -0.206 F ATOM 27 F LIG 1 -11.258 -0.136 -4.798 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 -10.691 0.850 -2.316 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 -11.197 1.239 -3.056 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -6.474 -0.364 2.760 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -7.052 4.242 4.132 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -7.421 3.007 3.575 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -8.607 2.544 3.041 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -8.351 1.302 2.687 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -7.054 0.949 2.956 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -6.439 2.030 3.525 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -5.167 2.132 3.949 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -4.928 3.363 4.446 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -5.777 4.409 4.551 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -7.931 5.311 4.257 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -7.447 6.198 4.294 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -8.735 5.235 3.643 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 1.943 1.090 0.233 0.00 0.00 -0.480 OA BRANCH 43 44 ATOM 44 C LIG 1 2.830 0.490 -0.697 0.00 0.00 +0.324 C BRANCH 44 45 ATOM 45 C LIG 1 3.438 -0.859 -0.286 0.00 0.00 +0.251 C ATOM 46 N LIG 1 4.297 -1.382 -1.234 0.00 0.00 -0.311 N ATOM 47 H LIG 1 4.739 -0.737 -1.877 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 3.171 -1.446 0.759 0.00 0.00 -0.272 OA BRANCH 46 49 ATOM 49 C LIG 1 5.051 -2.596 -0.957 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 6.260 -2.339 -0.047 0.00 0.00 +0.120 C BRANCH 50 51 ATOM 51 N LIG 1 7.115 -1.281 -0.613 0.00 0.00 -0.342 N ATOM 52 H LIG 1 7.211 -0.504 0.056 0.00 0.00 +0.146 HD BRANCH 51 53 ATOM 53 C LIG 1 8.369 -1.646 -1.114 0.00 0.00 +0.040 A ATOM 54 C LIG 1 9.491 -0.850 -0.914 0.00 0.00 +0.070 A ATOM 55 C LIG 1 9.653 0.374 -0.129 0.00 0.00 +0.256 C ATOM 56 N LIG 1 10.964 0.758 -0.245 0.00 0.00 -0.222 N ATOM 57 C LIG 1 11.675 -0.140 -0.988 0.00 0.00 +0.255 C ATOM 58 O LIG 1 12.866 -0.162 -1.230 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 8.754 0.907 0.496 0.00 0.00 -0.269 OA ATOM 60 C LIG 1 10.733 -1.159 -1.441 0.00 0.00 +0.051 A ATOM 61 C LIG 1 10.941 -2.274 -2.226 0.00 0.00 +0.014 A ATOM 62 C LIG 1 9.833 -3.082 -2.480 0.00 0.00 +0.003 A ATOM 63 C LIG 1 8.566 -2.767 -1.938 0.00 0.00 +0.024 A BRANCH 56 64 ATOM 64 C LIG 1 11.534 1.855 0.525 0.00 0.00 +0.171 C ATOM 65 C LIG 1 12.276 1.270 1.732 0.00 0.00 +0.240 C ATOM 66 O LIG 1 11.870 0.300 2.369 0.00 0.00 -0.273 OA ATOM 67 N LIG 1 13.430 1.911 2.096 0.00 0.00 -0.255 N ATOM 68 H LIG 1 13.865 1.538 2.931 0.00 0.00 +0.158 HD ATOM 69 C LIG 1 14.352 2.355 1.189 0.00 0.00 +0.219 C ATOM 70 O LIG 1 15.538 2.444 1.496 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 13.863 2.622 -0.213 0.00 0.00 +0.098 C ATOM 72 C LIG 1 12.363 2.858 -0.278 0.00 0.00 +0.041 C ENDBRANCH 56 64 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 17