REMARK Name = BDB051585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.473 1.257 -0.949 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.322 2.184 -0.582 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.398 0.420 -0.795 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.162 1.033 -0.941 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.013 0.190 -0.712 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.355 0.891 -0.998 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.305 2.329 -0.453 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.126 3.132 -1.011 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.063 2.269 -1.684 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.527 -0.777 -0.545 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.849 0.750 -0.841 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.807 1.753 -1.537 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.829 1.102 -3.873 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.378 2.095 -2.906 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.355 2.095 -2.909 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.236 0.506 0.637 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.045 -0.793 0.861 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.412 -0.760 0.151 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.369 -1.789 0.739 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.679 -1.488 2.207 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.555 -0.735 2.922 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.186 -1.111 2.368 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.570 0.122 -0.418 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 3.724 -1.254 -1.041 0.00 0.00 +0.018 A ATOM 25 C LIG 1 4.351 -1.378 -2.288 0.00 0.00 +0.147 A ATOM 26 F LIG 1 4.807 -0.270 -2.897 0.00 0.00 -0.204 F ATOM 27 C LIG 1 4.506 -2.623 -2.899 0.00 0.00 +0.076 A ATOM 28 CL LIG 1 5.285 -2.758 -4.430 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 4.028 -3.773 -2.270 0.00 0.00 +0.023 A ATOM 30 C LIG 1 3.393 -3.669 -1.033 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.237 -2.419 -0.424 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.418 0.026 1.008 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 4.603 0.335 1.745 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.541 -0.869 1.857 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 6.644 -0.615 2.756 0.00 0.00 -0.279 N ATOM 36 H LIG 1 6.538 -0.756 3.752 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 7.759 0.068 2.364 0.00 0.00 +0.400 C ATOM 38 O LIG 1 8.004 0.427 1.221 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 8.545 0.290 3.445 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 9.778 0.955 3.139 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12