REMARK Name = BDB056137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.604 1.250 -0.084 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -2.604 0.016 -1.061 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -1.058 -0.188 -1.189 0.00 0.00 +0.074 C ATOM 4 C LIG 1 -0.454 1.233 -1.095 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -1.540 2.126 -0.615 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -1.157 2.713 0.136 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.280 -1.260 -0.518 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.543 -2.345 -1.378 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -3.210 -2.272 -2.674 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.136 -3.526 -0.938 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.480 -3.655 0.398 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.212 -5.105 0.962 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.230 -2.614 1.285 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.632 -1.429 0.833 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.518 -1.016 -2.345 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -0.064 -2.324 -2.104 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -0.115 -2.809 -0.853 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.442 -3.121 -3.132 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 1.001 -4.716 -2.810 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.503 -2.622 -4.430 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.056 -1.328 -4.693 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.450 -0.531 -3.661 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 0.732 1.258 -0.101 0.00 0.00 +0.235 C ATOM 24 N LIG 1 1.855 0.615 -0.593 0.00 0.00 -0.284 N ATOM 25 H LIG 1 1.803 0.252 -1.538 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 0.618 1.801 0.995 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.086 0.408 0.065 0.00 0.00 +0.034 A ATOM 28 C LIG 1 4.077 -0.290 -0.640 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.335 -0.550 -0.070 0.00 0.00 -0.016 A ATOM 30 C LIG 1 5.607 -0.099 1.240 0.00 0.00 -0.017 A ATOM 31 C LIG 1 6.862 -0.355 1.817 0.00 0.00 +0.023 A ATOM 32 C LIG 1 7.845 -1.054 1.104 0.00 0.00 +0.059 A ATOM 33 C LIG 1 7.573 -1.501 -0.192 0.00 0.00 +0.015 A ATOM 34 C LIG 1 4.611 0.598 1.939 0.00 0.00 +0.010 A ATOM 35 C LIG 1 6.328 -1.251 -0.774 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.363 0.848 1.357 0.00 0.00 +0.024 A BRANCH 32 37 ATOM 37 C LIG 1 9.180 -1.343 1.681 0.00 0.00 +0.337 C ATOM 38 O LIG 1 10.082 -1.939 1.123 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 9.324 -0.870 2.931 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 10.236 -1.130 3.177 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 41 ATOM 41 C LIG 1 -3.219 0.444 -2.352 0.00 0.00 +0.076 C ATOM 42 N LIG 1 -3.692 0.783 -3.358 0.00 0.00 -0.196 NA ENDBRANCH 2 41 BRANCH 1 43 ATOM 43 C LIG 1 -3.959 1.988 0.034 0.00 0.00 +0.026 C BRANCH 43 45 ATOM 44 C LIG 1 -4.168 2.118 2.576 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.187 2.919 1.262 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -5.587 3.555 1.111 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.157 4.053 1.353 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 9