REMARK Name = BDB037998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.991 2.478 1.127 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.974 1.189 0.440 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.451 0.590 0.473 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.468 1.440 -0.173 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -1.120 2.873 -0.135 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.198 3.325 1.023 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.531 2.933 1.396 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.620 4.194 1.969 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.112 4.947 2.372 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.429 4.826 2.224 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.225 4.288 1.950 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.205 3.066 1.395 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.330 2.385 1.116 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.726 2.239 1.072 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.421 2.381 1.798 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.867 -2.728 -0.646 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.881 -3.238 -1.673 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.132 -4.283 -2.279 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.715 -2.503 -1.882 0.00 0.00 -0.308 N ATOM 20 C LIG 1 5.772 -2.983 -2.881 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.429 -1.314 -1.153 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.345 -0.864 -0.198 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.089 0.311 0.532 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.910 1.047 0.347 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.015 0.598 -0.625 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.263 -0.569 -1.361 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.580 -1.608 0.037 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.008 -3.493 -0.501 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 10.915 -3.239 0.552 0.00 0.00 +0.303 C BRANCH 29 30 ATOM 30 C LIG 1 11.894 -2.076 0.358 0.00 0.00 +0.170 C ATOM 31 O LIG 1 11.763 -1.234 -0.530 0.00 0.00 -0.294 OA BRANCH 30 33 ATOM 32 C LIG 1 13.951 -0.827 1.140 0.00 0.00 +0.012 C ATOM 33 C LIG 1 13.029 -2.011 1.367 0.00 0.00 +0.074 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -2.866 1.146 0.194 0.00 0.00 +0.060 C ATOM 35 C LIG 1 -3.268 1.579 1.621 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -4.421 0.744 2.183 0.00 0.00 +0.106 C ATOM 37 N LIG 1 -5.347 0.340 1.126 0.00 0.00 -0.329 N ATOM 38 C LIG 1 -4.768 -0.507 0.066 0.00 0.00 +0.106 C ATOM 39 C LIG 1 -3.248 -0.320 -0.049 0.00 0.00 +0.038 C BRANCH 37 40 ATOM 40 C LIG 1 -6.523 1.034 0.868 0.00 0.00 +0.043 A ATOM 41 C LIG 1 -7.649 0.499 0.230 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -7.980 -0.856 -0.267 0.00 0.00 +0.256 C ATOM 43 N LIG 1 -9.261 -0.814 -0.759 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -9.784 0.440 -0.681 0.00 0.00 +0.255 C ATOM 45 O LIG 1 -10.855 0.853 -1.084 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -7.269 -1.843 -0.243 0.00 0.00 -0.269 OA ATOM 47 C LIG 1 -8.788 1.267 -0.012 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -8.906 2.592 0.352 0.00 0.00 +0.014 A ATOM 49 C LIG 1 -7.822 3.156 1.006 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -6.665 2.389 1.258 0.00 0.00 +0.024 A BRANCH 43 51 ATOM 51 C LIG 1 -9.869 -1.930 -1.468 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -9.718 -1.713 -2.977 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -8.860 -0.993 -3.485 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -10.576 -2.441 -3.772 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -10.472 -2.309 -4.769 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -11.647 -3.204 -3.377 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -12.377 -3.746 -4.202 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -11.837 -3.387 -1.889 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.333 -2.177 -1.116 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 37 40 ENDBRANCH 4 34 TORSDOF 10