REMARK Name = BDB038226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.345 2.781 -1.222 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.045 3.180 -0.979 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.995 2.014 -1.253 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.596 0.763 -0.471 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.855 0.409 -0.788 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.792 1.582 -0.502 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.367 4.651 -0.576 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.994 5.943 -0.910 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.044 7.297 -0.772 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.701 6.102 -1.340 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.817 5.089 -1.440 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.239 3.857 -1.109 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.497 3.625 -0.696 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.693 4.407 -0.122 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.982 5.153 0.504 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 6.868 -1.588 -0.730 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.912 -1.694 0.353 0.00 0.00 +0.294 A ATOM 18 O LIG 1 8.502 -2.769 0.480 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.155 -0.575 1.162 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.567 0.699 0.846 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.622 0.775 -0.188 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.002 1.997 -0.510 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.295 3.172 0.184 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.281 3.107 1.170 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.903 1.892 1.500 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.269 -0.411 -0.957 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.127 -0.703 2.272 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.566 -0.737 1.756 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.842 -1.887 3.209 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 6.621 -2.759 -1.420 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 5.779 -2.713 -2.567 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 6.646 -6.362 -3.230 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.625 -5.002 -2.764 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.117 -4.756 -1.907 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 5.726 -4.079 -3.252 0.00 0.00 +0.250 C ATOM 36 O LIG 1 4.951 -4.312 -4.178 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 O LIG 1 -0.692 0.984 0.941 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.003 0.809 1.498 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -2.063 1.642 2.791 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -3.363 1.503 3.456 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -3.470 2.428 4.585 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.579 0.116 3.900 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -3.340 -0.962 2.819 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -2.248 -0.675 1.782 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -4.512 -1.589 2.285 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -5.432 -0.990 1.485 0.00 0.00 +0.122 A ATOM 47 C LIG 1 -6.372 -1.885 0.956 0.00 0.00 +0.059 A ATOM 48 C LIG 1 -7.361 -1.383 0.134 0.00 0.00 +0.053 A ATOM 49 C LIG 1 -8.469 -2.055 -0.540 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -9.129 -1.097 -1.259 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -8.595 0.146 -1.044 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -8.966 1.222 -1.472 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -8.714 -3.241 -0.431 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -7.441 -0.041 -0.169 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -6.543 0.870 0.344 0.00 0.00 +0.017 A ATOM 56 C LIG 1 -5.531 0.378 1.184 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 -10.395 -1.287 -1.952 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -11.533 -1.312 -0.926 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.455 -0.818 0.197 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -12.714 -1.871 -1.362 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.483 -1.843 -0.708 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -12.953 -2.524 -2.545 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -14.062 -2.986 -2.799 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -11.809 -2.581 -3.533 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -10.461 -2.535 -2.827 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12