REMARK Name = BDB019993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 1.157 1.455 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.151 -0.049 1.675 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.548 -0.121 1.562 0.00 0.00 -0.012 A ATOM 4 C LIG 1 -2.249 1.058 1.246 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.589 2.281 1.032 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.194 2.319 1.154 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.264 -1.390 1.782 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -1.980 -2.570 1.078 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -2.614 -3.749 1.274 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 -3.604 -3.767 2.190 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -3.981 -2.665 2.933 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -3.300 -1.468 2.726 0.00 0.00 +0.015 A BRANCH 8 13 ATOM 13 O LIG 1 -0.971 -2.532 0.134 0.00 0.00 -0.467 OA BRANCH 13 14 ATOM 14 C LIG 1 -0.963 -3.653 -0.762 0.00 0.00 +0.343 C BRANCH 14 15 ATOM 15 C LIG 1 -1.983 -3.540 -1.887 0.00 0.00 +0.424 C ATOM 16 F LIG 1 -1.831 -4.573 -2.754 0.00 0.00 -0.167 F ATOM 17 F LIG 1 -3.264 -3.555 -1.471 0.00 0.00 -0.167 F ATOM 18 F LIG 1 -1.794 -2.403 -2.599 0.00 0.00 -0.167 F ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 2.702 0.105 1.220 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.214 -0.608 0.700 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.008 1.247 1.555 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.537 2.302 1.887 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.145 0.113 1.101 0.00 0.00 +0.107 C BRANCH 23 30 ATOM 24 C LIG 1 4.749 -1.235 -3.771 0.00 0.00 +0.047 C ATOM 25 C LIG 1 4.794 -0.203 -2.685 0.00 0.00 -0.015 A ATOM 26 C LIG 1 5.213 1.097 -2.970 0.00 0.00 +0.126 A ATOM 27 F LIG 1 5.553 1.430 -4.223 0.00 0.00 -0.205 F ATOM 28 C LIG 1 5.279 2.068 -1.977 0.00 0.00 +0.039 A ATOM 29 C LIG 1 4.936 1.738 -0.666 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.538 0.431 -0.336 0.00 0.00 -0.027 A ATOM 31 C LIG 1 4.462 -0.530 -1.362 0.00 0.00 +0.011 A ENDBRANCH 23 30 BRANCH 23 32 ATOM 32 C LIG 1 4.761 -1.191 1.562 0.00 0.00 +0.014 C ATOM 33 C LIG 1 4.323 -1.834 2.860 0.00 0.00 +0.006 C ATOM 34 C LIG 1 4.053 -2.531 1.556 0.00 0.00 +0.006 C ENDBRANCH 23 32 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 5 35 ATOM 35 C LIG 1 -2.355 3.554 0.726 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 -3.369 3.359 -0.289 0.00 0.00 -0.313 N ATOM 37 C LIG 1 -4.737 3.165 -0.056 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -5.387 3.134 1.051 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 -4.753 3.299 1.831 0.00 0.00 +0.190 HD ATOM 40 N LIG 1 -5.277 2.974 -1.331 0.00 0.00 -0.320 N ATOM 41 C LIG 1 -6.650 2.600 -1.557 0.00 0.00 +0.152 C ATOM 42 C LIG 1 -4.269 2.997 -2.282 0.00 0.00 +0.106 A ATOM 43 C LIG 1 -3.111 3.240 -1.653 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10