REMARK Name = BDB038173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.641 1.662 -1.561 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.287 2.200 -1.562 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.757 1.094 -1.254 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.430 0.134 -0.176 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.830 0.504 0.494 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.002 0.733 -0.489 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.931 2.754 -2.465 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.665 3.837 -3.290 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.892 4.791 -4.025 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.339 4.141 -3.475 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.329 3.454 -2.908 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.650 2.406 -2.132 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.925 2.047 -1.906 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.280 2.377 -2.232 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.863 3.204 -2.148 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.440 -0.538 1.167 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.707 -1.850 1.312 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.166 -2.693 2.088 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.540 -2.052 0.562 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.929 -0.964 -0.151 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.599 0.265 -0.222 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.041 1.353 -0.919 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.786 1.266 -1.530 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.123 0.043 -1.459 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.678 -1.051 -0.777 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.892 0.439 0.431 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.898 -3.385 0.608 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.855 -4.535 0.258 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.194 -3.632 1.943 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.646 -0.463 1.836 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.302 0.779 1.989 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.967 2.783 0.159 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.039 2.274 1.138 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.269 2.404 2.115 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.138 1.278 0.799 0.00 0.00 +0.250 C ATOM 36 O LIG 1 13.005 0.867 -0.349 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.513 -0.072 0.796 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.598 -1.083 0.348 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.494 -1.468 1.549 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.883 -0.845 1.460 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.552 -1.345 0.254 0.00 0.00 -0.327 N ATOM 42 C LIG 1 -4.757 -1.357 -0.986 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.444 -0.588 -0.840 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.871 -0.862 0.129 0.00 0.00 +0.073 A ATOM 45 C LIG 1 -7.205 0.466 -0.296 0.00 0.00 +0.142 A ATOM 46 C LIG 1 -8.546 0.870 -0.372 0.00 0.00 +0.061 A ATOM 47 C LIG 1 -9.513 -0.051 -0.016 0.00 0.00 +0.053 A ATOM 48 C LIG 1 -10.967 0.083 0.032 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -11.461 -1.128 0.432 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -10.450 -2.009 0.715 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -10.531 -3.144 1.144 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -11.561 1.112 -0.225 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -9.198 -1.326 0.403 0.00 0.00 +0.051 A ATOM 54 C LIG 1 -7.894 -1.760 0.488 0.00 0.00 +0.040 A BRANCH 49 55 ATOM 55 C LIG 1 -12.849 -1.398 0.771 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -13.170 -0.764 2.130 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -12.319 -0.436 2.954 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -14.510 -0.620 2.416 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -14.725 -0.207 3.314 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -15.569 -0.743 1.550 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -16.709 -0.448 1.898 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -15.261 -1.308 0.181 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -13.859 -0.927 -0.272 0.00 0.00 +0.041 C ENDBRANCH 49 55 BRANCH 45 64 ATOM 64 O LIG 1 -6.148 1.287 -0.607 0.00 0.00 -0.493 OA ATOM 65 C LIG 1 -6.435 2.642 -0.930 0.00 0.00 +0.277 C ENDBRANCH 45 64 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12