REMARK Name = BDB038038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.029 1.196 0.146 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.806 1.983 -0.048 0.00 0.00 +0.122 C ATOM 3 C LIG 1 0.082 1.532 -1.338 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.339 0.128 -1.290 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.510 -0.722 -0.452 0.00 0.00 +0.104 C ATOM 6 C LIG 1 1.966 -0.215 -0.263 0.00 0.00 +0.122 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.954 1.405 2.414 0.00 0.00 +0.055 A ATOM 8 C LIG 1 4.437 2.309 3.345 0.00 0.00 +0.080 A ATOM 9 CL LIG 1 5.361 2.851 4.698 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 3.155 2.794 3.156 0.00 0.00 +0.134 A ATOM 11 N LIG 1 2.356 2.440 2.124 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 2.827 1.548 1.227 0.00 0.00 +0.123 A ATOM 13 C LIG 1 4.119 1.030 1.354 0.00 0.00 +0.068 A BRANCH 7 14 ATOM 14 N LIG 1 6.257 0.881 2.576 0.00 0.00 -0.313 N ATOM 15 H LIG 1 6.857 1.482 3.135 0.00 0.00 +0.152 HD BRANCH 14 24 ATOM 16 C LIG 1 11.055 -1.883 -0.021 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.361 -3.179 -0.379 0.00 0.00 +0.293 A ATOM 18 O LIG 1 11.004 -4.069 -0.941 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.014 -3.315 -0.046 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.340 -4.551 -0.411 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.295 -2.290 0.631 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.956 -1.104 0.969 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.268 -0.074 1.632 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.916 -0.202 1.972 0.00 0.00 +0.032 A ATOM 25 C LIG 1 6.265 -1.388 1.631 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.943 -2.422 0.974 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.363 -0.926 0.619 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.381 -1.806 -0.399 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.170 -0.693 -0.028 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.057 2.705 -1.489 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.021 1.498 -0.699 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.894 1.171 -0.306 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.987 0.590 -0.856 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.010 0.812 -1.565 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.279 -0.410 -2.287 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -0.990 -1.890 -2.666 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -1.168 0.359 -3.634 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 -2.765 -0.326 -1.759 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -3.052 -1.256 -0.549 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.143 -0.727 0.387 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.203 -0.106 -0.411 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -4.786 1.089 -1.161 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.276 1.091 -1.437 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.548 -0.311 -0.111 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -7.525 0.666 -0.383 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -8.849 0.400 -0.077 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -10.039 1.230 -0.240 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -11.103 0.485 0.196 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.694 -0.725 0.687 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -11.349 -1.599 1.221 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -10.035 2.361 -0.690 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -9.250 -0.793 0.481 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -8.349 -1.795 0.749 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -7.003 -1.544 0.437 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -12.438 1.043 0.343 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -12.625 1.524 1.786 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -11.695 1.791 2.545 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -13.927 1.713 2.187 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -14.050 2.050 3.132 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -15.073 1.346 1.526 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -16.177 1.498 2.039 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -14.902 0.812 0.122 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -13.569 0.094 -0.040 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10