REMARK Name = BDB037928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.250 1.566 1.322 0.00 0.00 -0.374 OA ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 5.745 1.561 -1.782 0.00 0.00 -0.299 N ATOM 3 C LIG 1 6.068 1.529 -0.350 0.00 0.00 +0.110 C ATOM 4 C LIG 1 5.200 0.506 0.378 0.00 0.00 +0.050 C ATOM 5 C LIG 1 3.701 0.796 0.199 0.00 0.00 +0.121 C ATOM 6 C LIG 1 3.407 1.587 -1.080 0.00 0.00 +0.050 C ATOM 7 C LIG 1 4.383 1.207 -2.182 0.00 0.00 +0.110 C BRANCH 2 13 ATOM 8 C LIG 1 8.323 3.866 -2.741 0.00 0.00 +0.147 A ATOM 9 C LIG 1 7.764 4.509 -3.835 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 8.565 5.748 -4.716 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 6.506 4.096 -4.194 0.00 0.00 +0.137 A ATOM 12 N LIG 1 5.820 3.132 -3.547 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 6.404 2.563 -2.483 0.00 0.00 +0.220 A ATOM 14 N LIG 1 7.637 2.912 -2.076 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 9.654 4.176 -2.357 0.00 0.00 -0.298 N ATOM 16 H LIG 1 9.829 5.174 -2.423 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 12.026 -0.628 0.668 0.00 0.00 +0.186 A ATOM 18 C LIG 1 13.233 0.090 1.227 0.00 0.00 +0.293 A ATOM 19 O LIG 1 14.057 -0.554 1.886 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 13.362 1.453 0.966 0.00 0.00 -0.308 N ATOM 21 C LIG 1 14.516 2.150 1.513 0.00 0.00 +0.152 C ATOM 22 C LIG 1 12.421 2.161 0.164 0.00 0.00 +0.052 A ATOM 23 C LIG 1 11.319 1.474 -0.358 0.00 0.00 +0.004 A ATOM 24 C LIG 1 10.393 2.138 -1.181 0.00 0.00 +0.033 A ATOM 25 C LIG 1 10.525 3.497 -1.485 0.00 0.00 +0.033 A ATOM 26 C LIG 1 11.636 4.170 -0.962 0.00 0.00 +0.025 A ATOM 27 C LIG 1 12.567 3.518 -0.143 0.00 0.00 +0.028 A ATOM 28 C LIG 1 11.133 0.056 -0.068 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 11.951 -1.973 0.977 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 10.820 -2.711 0.524 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 12.520 -5.895 1.759 0.00 0.00 +0.128 C ATOM 32 N LIG 1 12.210 -4.566 1.304 0.00 0.00 -0.316 N ATOM 33 H LIG 1 12.882 -3.818 1.461 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 10.945 -4.184 0.919 0.00 0.00 +0.250 C ATOM 35 O LIG 1 9.990 -4.955 0.849 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 2 13 ENDBRANCH 1 5 BRANCH 1 36 ATOM 36 C LIG 1 2.133 0.995 2.018 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C LIG 1 0.809 1.148 1.258 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 O LIG 1 0.702 0.129 0.252 0.00 0.00 -0.375 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.393 0.335 -0.647 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 -1.738 -0.058 -0.033 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 -2.238 1.011 0.781 0.00 0.00 -0.375 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.537 0.752 1.319 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 -3.488 -0.172 2.538 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 -4.758 -0.366 3.158 0.00 0.00 -0.375 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.716 -1.119 2.413 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -5.297 -2.571 2.159 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 -6.371 -3.384 1.688 0.00 0.00 -0.374 OA BRANCH 47 48 ATOM 48 C LIG 1 -6.726 -3.151 0.326 0.00 0.00 +0.201 C BRANCH 48 49 ATOM 49 C LIG 1 -7.865 -4.094 -0.066 0.00 0.00 +0.257 C BRANCH 49 50 ATOM 50 O LIG 1 -9.082 -3.737 0.595 0.00 0.00 -0.490 OA BRANCH 50 51 ATOM 51 C LIG 1 -9.931 -2.841 0.007 0.00 0.00 +0.121 A ATOM 52 C LIG 1 -11.137 -2.670 0.704 0.00 0.00 +0.051 A ATOM 53 C LIG 1 -12.083 -1.796 0.196 0.00 0.00 -0.015 A ATOM 54 C LIG 1 -13.439 -1.454 0.709 0.00 0.00 +0.144 C ATOM 55 N LIG 1 -13.888 -0.432 -0.229 0.00 0.00 -0.282 N ATOM 56 C LIG 1 -13.002 -0.275 -1.284 0.00 0.00 +0.248 C ATOM 57 O LIG 1 -13.131 0.394 -2.290 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 -11.832 -1.105 -0.983 0.00 0.00 +0.042 A ATOM 59 C LIG 1 -10.655 -1.245 -1.691 0.00 0.00 +0.017 A ATOM 60 C LIG 1 -9.691 -2.123 -1.180 0.00 0.00 +0.046 A BRANCH 55 61 ATOM 61 C LIG 1 -15.276 0.017 -0.246 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -16.146 -0.900 -1.121 0.00 0.00 +0.240 C ATOM 63 O LIG 1 -15.925 -2.100 -1.277 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 -17.286 -0.331 -1.641 0.00 0.00 -0.255 N ATOM 65 H LIG 1 -17.887 -0.950 -2.167 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 -17.791 0.919 -1.379 0.00 0.00 +0.219 C ATOM 67 O LIG 1 -18.928 1.227 -1.729 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 -16.924 1.849 -0.564 0.00 0.00 +0.098 C ATOM 69 C LIG 1 -15.453 1.474 -0.670 0.00 0.00 +0.041 C ENDBRANCH 55 61 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 24