REMARK Name = BDB055783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.232 1.096 1.370 0.00 0.00 -0.043 A ATOM 2 C LIG 1 2.051 0.495 1.837 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.036 0.062 0.961 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.238 0.247 -0.417 0.00 0.00 +0.139 A ATOM 5 C LIG 1 2.412 0.843 -0.894 0.00 0.00 +0.060 A ATOM 6 BR LIG 1 2.688 1.092 -2.754 0.00 0.00 -0.046 Br ATOM 7 C LIG 1 3.401 1.269 -0.008 0.00 0.00 +0.022 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.193 -0.553 1.504 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.174 -1.745 2.248 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -1.360 -2.299 2.742 0.00 0.00 +0.060 A ATOM 11 BR LIG 1 -1.336 -3.910 3.744 0.00 0.00 -0.046 Br ATOM 12 C LIG 1 -2.586 -1.676 2.506 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -2.636 -0.483 1.776 0.00 0.00 -0.043 A ATOM 14 C LIG 1 -1.440 0.065 1.285 0.00 0.00 +0.016 A BRANCH 9 15 ATOM 15 O LIG 1 1.031 -2.362 2.476 0.00 0.00 -0.505 OA ATOM 16 H LIG 1 0.859 -3.187 2.962 0.00 0.00 +0.292 HD ENDBRANCH 9 15 BRANCH 13 17 ATOM 17 C LIG 1 -3.961 0.194 1.497 0.00 0.00 +0.075 C BRANCH 17 18 ATOM 18 C LIG 1 -4.633 -0.289 0.204 0.00 0.00 +0.239 C BRANCH 18 19 ATOM 19 C LIG 1 -6.117 0.103 0.146 0.00 0.00 +0.241 C ATOM 20 N LIG 1 -6.792 -0.307 -0.996 0.00 0.00 -0.313 N ATOM 21 H LIG 1 -6.237 -0.551 -1.808 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -6.695 0.672 1.071 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 -8.173 0.080 -1.226 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 -9.161 -0.762 -0.413 0.00 0.00 +0.054 C BRANCH 24 25 ATOM 25 C LIG 1 -10.589 -0.353 -0.677 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -11.350 -1.005 -1.659 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -12.663 -0.602 -1.910 0.00 0.00 +0.059 A ATOM 28 BR LIG 1 -13.666 -1.500 -3.243 0.00 0.00 -0.047 Br ATOM 29 C LIG 1 -13.221 0.453 -1.186 0.00 0.00 +0.131 A ATOM 30 C LIG 1 -12.475 1.109 -0.213 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -11.162 0.709 0.040 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 O LIG 1 -14.500 0.889 -1.393 0.00 0.00 -0.506 OA ATOM 33 H LIG 1 -14.887 0.328 -2.089 0.00 0.00 +0.292 HD ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 34 ATOM 34 N LIG 1 -3.912 0.224 -1.018 0.00 0.00 -0.056 NA ATOM 35 O LIG 1 -4.139 1.417 -1.248 0.00 0.00 -0.148 OA ENDBRANCH 18 34 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 4 36 ATOM 36 O LIG 1 0.266 -0.172 -1.294 0.00 0.00 -0.505 OA ATOM 37 H LIG 1 0.599 -0.017 -2.195 0.00 0.00 +0.292 HD ENDBRANCH 4 36 BRANCH 1 38 ATOM 38 C LIG 1 4.299 1.540 2.346 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 5.422 0.533 2.631 0.00 0.00 +0.239 C BRANCH 39 40 ATOM 40 C LIG 1 6.218 0.159 1.375 0.00 0.00 +0.241 C ATOM 41 N LIG 1 7.013 1.190 0.887 0.00 0.00 -0.313 N ATOM 42 H LIG 1 7.169 2.017 1.451 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 6.176 -0.934 0.818 0.00 0.00 -0.273 OA BRANCH 41 44 ATOM 44 C LIG 1 7.852 0.998 -0.284 0.00 0.00 +0.109 C BRANCH 44 45 ATOM 45 C LIG 1 9.140 0.238 0.043 0.00 0.00 +0.054 C BRANCH 45 46 ATOM 46 C LIG 1 10.012 0.069 -1.176 0.00 0.00 -0.045 A ATOM 47 C LIG 1 11.027 0.994 -1.465 0.00 0.00 +0.022 A ATOM 48 C LIG 1 11.817 0.834 -2.605 0.00 0.00 +0.059 A ATOM 49 BR LIG 1 13.180 2.099 -2.967 0.00 0.00 -0.047 Br ATOM 50 C LIG 1 11.597 -0.244 -3.462 0.00 0.00 +0.131 A ATOM 51 C LIG 1 10.591 -1.164 -3.189 0.00 0.00 +0.047 A ATOM 52 C LIG 1 9.799 -1.008 -2.050 0.00 0.00 +0.007 A BRANCH 50 53 ATOM 53 O LIG 1 12.340 -0.448 -4.591 0.00 0.00 -0.506 OA ATOM 54 H LIG 1 13.001 0.266 -4.636 0.00 0.00 +0.292 HD ENDBRANCH 50 53 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 56 ATOM 55 O LIG 1 5.245 -0.793 4.471 0.00 0.00 -0.148 OA ATOM 56 N LIG 1 4.895 -0.707 3.288 0.00 0.00 -0.056 NA ENDBRANCH 39 56 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 19