REMARK Name = BDB030421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 -2.095 -0.401 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.353 -1.761 0.952 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.883 -2.585 1.868 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.272 -0.586 1.377 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -0.261 -0.318 2.692 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -0.852 0.310 0.467 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.785 -0.045 -0.900 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.134 -1.216 -1.329 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.377 0.854 -1.920 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -2.243 0.337 -2.861 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.635 1.062 -3.454 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -1.104 2.051 -1.905 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.954 -0.899 -2.770 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.875 -1.317 -3.885 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.598 -2.064 -3.651 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -1.538 1.484 0.849 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -1.411 2.252 0.178 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.194 1.889 2.025 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.344 3.257 2.288 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.868 4.153 1.408 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.978 3.728 3.439 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -3.502 2.838 4.384 0.00 0.00 -0.041 A ATOM 23 C LIG 1 -3.351 1.467 4.124 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -2.714 0.999 2.965 0.00 0.00 +0.026 A BRANCH 22 25 ATOM 25 C LIG 1 -4.171 3.333 5.643 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -5.567 2.870 5.992 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.342 4.285 5.553 0.00 0.00 +0.009 C ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 28 ATOM 28 C LIG 1 1.131 -3.358 -0.843 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 4.734 -2.469 -1.622 0.00 0.00 +0.175 A ATOM 30 C LIG 1 3.567 -2.710 -0.904 0.00 0.00 +0.168 A ATOM 31 F LIG 1 3.556 -2.574 0.431 0.00 0.00 -0.202 F ATOM 32 C LIG 1 2.419 -3.113 -1.584 0.00 0.00 -0.003 A ATOM 33 C LIG 1 2.503 -3.259 -2.974 0.00 0.00 +0.026 A ATOM 34 C LIG 1 3.715 -3.002 -3.603 0.00 0.00 +0.113 A ATOM 35 N LIG 1 4.835 -2.611 -2.958 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 5.905 -1.985 -0.975 0.00 0.00 -0.187 N ATOM 37 H LIG 1 5.941 -2.321 -0.013 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 5.976 -0.314 -0.881 0.00 0.00 +0.110 S ATOM 39 O LIG 1 7.145 0.012 -0.099 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 4.680 0.209 -0.527 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 7.551 -0.307 -3.039 0.00 0.00 +0.129 C ATOM 42 N LIG 1 6.284 0.145 -2.457 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 6.137 1.149 -2.548 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10