REMARK Name = BDB019975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.548 -1.394 0.086 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.725 -2.140 0.212 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.755 -1.994 -0.722 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.600 -1.089 -1.782 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.437 -0.310 -1.905 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.410 -0.473 -0.962 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.978 -2.762 -0.589 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -5.349 -2.362 -0.587 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -6.158 -3.435 -0.454 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -5.318 -4.478 -0.344 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.856 -5.806 -0.167 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -4.005 -4.130 -0.422 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -5.880 -0.959 -0.711 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -5.213 -0.084 0.092 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -7.197 -0.842 -0.391 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -5.749 -0.482 -1.982 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.804 -1.491 0.676 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.980 -1.220 -0.282 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.505 -1.552 1.121 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.192 -1.731 2.292 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.874 -1.097 1.578 0.00 0.00 +0.125 C BRANCH 21 27 ATOM 22 C LIG 1 3.612 2.573 2.310 0.00 0.00 +0.158 A ATOM 23 C LIG 1 3.509 3.087 1.019 0.00 0.00 +0.183 A ATOM 24 F LIG 1 3.675 4.396 0.781 0.00 0.00 -0.200 F ATOM 25 C LIG 1 3.224 2.230 -0.026 0.00 0.00 +0.153 A ATOM 26 N LIG 1 3.036 0.899 0.129 0.00 0.00 -0.255 NA ATOM 27 C LIG 1 3.132 0.399 1.396 0.00 0.00 +0.065 A ATOM 28 C LIG 1 3.421 1.204 2.501 0.00 0.00 +0.073 A BRANCH 22 30 ATOM 29 C LIG 1 3.936 3.004 4.631 0.00 0.00 +0.277 C ATOM 30 O LIG 1 3.896 3.482 3.293 0.00 0.00 -0.492 OA ENDBRANCH 22 30 ENDBRANCH 21 27 BRANCH 21 31 ATOM 31 C LIG 1 4.065 -1.983 1.301 0.00 0.00 +0.015 C ATOM 32 C LIG 1 5.506 -1.545 1.444 0.00 0.00 +0.006 C ATOM 33 C LIG 1 4.943 -1.838 0.078 0.00 0.00 +0.006 C ENDBRANCH 21 31 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 34 ATOM 34 C LIG 1 -1.306 0.704 -3.023 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -1.200 2.052 -2.505 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -0.030 2.821 -2.439 0.00 0.00 +0.204 A ATOM 37 N LIG 1 1.161 2.547 -2.835 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 1.184 1.622 -3.259 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -0.432 4.004 -1.811 0.00 0.00 -0.320 N ATOM 40 C LIG 1 0.488 5.034 -1.396 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -1.772 3.928 -1.470 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -2.244 2.750 -1.899 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9