REMARK Name = BDB038042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.584 1.553 0.765 0.00 0.00 -0.313 N ATOM 2 C LIG 1 1.915 1.920 -0.498 0.00 0.00 +0.122 C ATOM 3 C LIG 1 0.518 2.544 -0.241 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.426 1.661 0.484 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.312 0.810 1.446 0.00 0.00 +0.104 C ATOM 6 C LIG 1 1.675 1.379 1.912 0.00 0.00 +0.122 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.004 2.941 0.385 0.00 0.00 +0.055 A ATOM 8 C LIG 1 6.134 3.566 1.625 0.00 0.00 +0.080 A ATOM 9 CL LIG 1 7.553 4.441 2.055 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 5.091 3.453 2.525 0.00 0.00 +0.134 A ATOM 11 N LIG 1 3.938 2.791 2.269 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 3.778 2.216 1.057 0.00 0.00 +0.123 A ATOM 13 C LIG 1 4.810 2.257 0.115 0.00 0.00 +0.068 A BRANCH 7 14 ATOM 14 N LIG 1 7.047 2.978 -0.575 0.00 0.00 -0.313 N ATOM 15 H LIG 1 7.759 3.664 -0.316 0.00 0.00 +0.152 HD BRANCH 14 24 ATOM 16 C LIG 1 8.592 -2.889 -1.649 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.449 -2.622 -2.865 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.013 -3.572 -3.414 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.574 -1.306 -3.301 0.00 0.00 -0.308 N ATOM 20 C LIG 1 10.391 -1.048 -4.478 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.933 -0.223 -2.634 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.140 -0.489 -1.511 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.498 0.559 -0.829 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.648 1.887 -1.242 0.00 0.00 +0.032 A ATOM 25 C LIG 1 8.443 2.145 -2.361 0.00 0.00 +0.025 A ATOM 26 C LIG 1 9.073 1.105 -3.054 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.987 -1.861 -1.032 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.524 -4.217 -1.263 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.898 -4.558 -0.037 0.00 0.00 +0.326 C BRANCH 29 32 ATOM 30 N LIG 1 10.061 -4.181 1.007 0.00 0.00 -0.192 N ATOM 31 H LIG 1 10.443 -4.759 0.264 0.00 0.00 +0.183 HD ATOM 32 C LIG 1 8.695 -4.194 1.216 0.00 0.00 +0.273 C ATOM 33 O LIG 1 8.140 -3.945 2.284 0.00 0.00 -0.270 OA BRANCH 30 35 ATOM 34 C LIG 1 11.381 -2.807 2.295 0.00 0.00 +0.226 C ATOM 35 O LIG 1 10.838 -4.119 2.188 0.00 0.00 -0.283 OA ENDBRANCH 30 35 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.700 2.292 0.936 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -2.076 3.535 0.061 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -1.617 2.843 2.382 0.00 0.00 +0.028 C BRANCH 36 39 ATOM 39 C LIG 1 -2.913 1.283 0.792 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.071 0.209 1.899 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.732 -1.077 1.397 0.00 0.00 +0.105 C ATOM 42 N LIG 1 -4.792 -0.762 0.445 0.00 0.00 -0.330 N ATOM 43 C LIG 1 -4.367 -0.070 -0.781 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -3.001 0.609 -0.599 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 -6.141 -0.865 0.751 0.00 0.00 +0.030 A ATOM 46 C LIG 1 -7.109 -0.926 -0.270 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -8.445 -1.031 0.074 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -9.636 -1.097 -0.769 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -10.707 -1.226 0.073 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -10.319 -1.174 1.385 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -11.007 -1.205 2.388 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -9.622 -1.019 -1.983 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -8.862 -1.076 1.386 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -7.966 -1.019 2.426 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -6.606 -0.915 2.094 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -12.103 -1.171 -0.334 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -12.467 0.272 -0.696 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -11.862 1.258 -0.280 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -13.588 0.424 -1.481 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -13.848 1.377 -1.700 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -14.343 -0.557 -2.074 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -15.320 -0.272 -2.761 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.951 -1.987 -1.778 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -12.462 -2.107 -1.486 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 4 36 TORSDOF 11