REMARK Name = BDB038149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.488 1.626 -2.052 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.067 1.952 -1.844 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.243 0.677 -1.544 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.700 -0.065 -0.341 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 2.171 0.043 -0.175 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.945 0.356 -1.474 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.442 3.606 -1.519 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.016 4.872 -1.893 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.035 6.256 -1.880 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.708 4.971 -2.294 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.860 3.925 -2.340 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.335 2.722 -1.974 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.602 2.550 -1.566 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.770 3.434 -1.048 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.415 3.960 -1.629 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 10.589 -1.438 1.032 0.00 0.00 +0.138 C ATOM 17 N LIG 1 9.231 -1.064 1.392 0.00 0.00 -0.274 N ATOM 18 C LIG 1 8.630 0.082 0.791 0.00 0.00 +0.039 A ATOM 19 C LIG 1 7.253 0.291 0.940 0.00 0.00 -0.024 A ATOM 20 C LIG 1 6.633 1.393 0.327 0.00 0.00 +0.028 A ATOM 21 C LIG 1 7.358 2.303 -0.448 0.00 0.00 +0.033 A ATOM 22 C LIG 1 8.738 2.106 -0.560 0.00 0.00 +0.025 A ATOM 23 C LIG 1 6.424 -0.716 1.680 0.00 0.00 +0.046 C ATOM 24 C LIG 1 7.229 -1.315 2.810 0.00 0.00 +0.101 C ATOM 25 C LIG 1 9.365 1.004 0.037 0.00 0.00 +0.025 A ATOM 26 C LIG 1 8.550 -1.855 2.318 0.00 0.00 +0.220 C ATOM 27 O LIG 1 9.008 -2.893 2.800 0.00 0.00 -0.275 OA ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 28 ATOM 28 C LIG 1 0.263 -1.470 -0.361 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -1.268 -1.665 -0.349 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -1.612 -3.169 -0.411 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -2.921 -3.516 0.302 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -3.888 -2.424 0.193 0.00 0.00 -0.329 N ATOM 33 C LIG 1 -3.468 -1.143 0.792 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -1.939 -1.024 0.872 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 C LIG 1 -4.893 -2.422 -0.765 0.00 0.00 +0.043 A ATOM 36 C LIG 1 -6.102 -1.725 -0.656 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.699 -0.898 0.419 0.00 0.00 +0.256 C ATOM 38 N LIG 1 -7.947 -0.517 -0.001 0.00 0.00 -0.222 N ATOM 39 C LIG 1 -8.210 -0.963 -1.260 0.00 0.00 +0.255 C ATOM 40 O LIG 1 -9.195 -0.773 -1.947 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 -6.183 -0.590 1.478 0.00 0.00 -0.269 OA ATOM 42 C LIG 1 -7.061 -1.762 -1.668 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -6.910 -2.475 -2.840 0.00 0.00 +0.014 A ATOM 44 C LIG 1 -5.733 -3.193 -2.980 0.00 0.00 +0.003 A ATOM 45 C LIG 1 -4.756 -3.167 -1.962 0.00 0.00 +0.024 A BRANCH 38 46 ATOM 46 C LIG 1 -8.815 0.418 0.701 0.00 0.00 +0.171 C ATOM 47 C LIG 1 -8.239 1.833 0.582 0.00 0.00 +0.240 C ATOM 48 O LIG 1 -7.475 2.191 -0.313 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -8.689 2.739 1.517 0.00 0.00 -0.255 N ATOM 50 H LIG 1 -8.320 3.677 1.434 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 -9.472 2.497 2.618 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -9.754 3.397 3.404 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -10.014 1.094 2.769 0.00 0.00 +0.098 C ATOM 54 C LIG 1 -9.067 0.068 2.166 0.00 0.00 +0.041 C ENDBRANCH 38 46 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7