REMARK Name = BDB022499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.173 0.839 -0.132 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.235 -0.210 -0.121 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.119 0.036 0.120 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -0.574 1.354 0.352 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.355 2.400 0.342 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.709 2.143 0.103 0.00 0.00 +0.010 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.647 -0.689 0.128 0.00 0.00 +0.060 A ATOM 8 C LIG 1 4.285 -0.422 0.350 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.603 0.573 -0.377 0.00 0.00 +0.018 A ATOM 10 C LIG 1 4.337 1.292 -1.333 0.00 0.00 +0.131 A ATOM 11 F LIG 1 3.746 2.252 -2.061 0.00 0.00 -0.205 F ATOM 12 C LIG 1 5.688 1.038 -1.566 0.00 0.00 +0.040 A ATOM 13 C LIG 1 6.346 0.047 -0.837 0.00 0.00 +0.018 A BRANCH 7 14 ATOM 14 C LIG 1 6.298 -1.750 0.946 0.00 0.00 +0.339 C ATOM 15 O LIG 1 5.736 -2.340 1.855 0.00 0.00 -0.245 OA BRANCH 14 17 ATOM 16 C LIG 1 8.262 -2.969 1.269 0.00 0.00 +0.280 C ATOM 17 O LIG 1 7.574 -1.954 0.536 0.00 0.00 -0.464 OA ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 N LIG 1 -1.958 1.562 0.575 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -2.280 2.162 1.895 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -2.934 3.556 1.767 0.00 0.00 +0.103 C ATOM 21 N LIG 1 -4.164 3.559 0.945 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -4.510 4.918 0.540 0.00 0.00 +0.105 C ATOM 23 C LIG 1 -4.048 2.649 -0.217 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.602 2.240 -0.577 0.00 0.00 +0.120 C ENDBRANCH 4 18 BRANCH 3 25 ATOM 25 N LIG 1 -1.113 -0.964 0.165 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -2.031 -0.568 0.367 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -0.961 -2.320 0.028 0.00 0.00 +0.250 C ATOM 28 O LIG 1 0.074 -2.942 -0.172 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.241 -3.062 0.214 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -3.366 -3.000 -0.711 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -4.470 -3.732 -0.453 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -4.546 -4.589 0.756 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -5.549 -5.245 1.004 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -3.431 -4.591 1.555 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -3.473 -5.190 2.373 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -2.301 -3.856 1.295 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -3.251 -2.154 -1.939 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -2.112 -2.385 -2.633 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.279 -2.362 -2.806 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.281 -0.833 -1.633 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 3 25 TORSDOF 7