REMARK Name = BDB038128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.061 2.118 -1.576 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.214 2.004 -2.301 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.285 0.662 -3.071 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.061 -0.548 -2.232 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -1.218 -0.364 -1.491 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.333 0.966 -0.702 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.443 2.748 -2.642 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.252 3.493 -3.798 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.542 4.135 -4.734 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.949 3.713 -4.162 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.894 3.260 -3.459 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.141 2.547 -2.348 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.392 2.268 -1.940 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.770 2.485 -2.212 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.343 3.317 -2.325 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -7.831 -0.899 1.864 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -7.264 -0.065 0.848 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -7.892 1.149 0.535 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.379 1.981 -0.473 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -6.222 1.641 -1.182 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -5.597 0.434 -0.864 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.094 1.554 1.251 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -9.656 0.758 2.165 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -6.113 -0.411 0.131 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -9.019 -0.559 2.519 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -9.558 -1.287 3.354 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -7.746 -3.307 1.305 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -7.231 -2.189 2.201 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -10.778 1.197 2.854 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -11.944 0.449 2.535 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -12.588 0.795 1.184 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -13.583 -0.087 0.800 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -13.803 -0.886 1.381 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -14.286 0.090 -0.445 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -12.268 1.767 0.504 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 1.197 -0.851 -1.341 0.00 0.00 +0.072 C ATOM 37 C LIG 1 1.065 -2.157 -0.542 0.00 0.00 +0.103 C ATOM 38 N LIG 1 2.430 -2.510 -0.117 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 2.647 -2.259 1.301 0.00 0.00 +0.105 C ATOM 40 C LIG 1 3.382 -1.866 -1.058 0.00 0.00 +0.095 C ATOM 41 C LIG 1 2.503 -1.134 -2.084 0.00 0.00 +0.042 C BRANCH 40 42 ATOM 42 C LIG 1 4.465 -0.906 -0.497 0.00 0.00 +0.248 C BRANCH 42 43 ATOM 43 O LIG 1 5.465 -1.665 0.191 0.00 0.00 -0.490 OA BRANCH 43 44 ATOM 44 C LIG 1 6.611 -0.978 0.484 0.00 0.00 +0.121 A ATOM 45 C LIG 1 7.801 -1.691 0.314 0.00 0.00 +0.059 A ATOM 46 C LIG 1 8.980 -1.039 0.618 0.00 0.00 +0.053 A ATOM 47 C LIG 1 10.366 -1.488 0.522 0.00 0.00 +0.255 C ATOM 48 N LIG 1 11.150 -0.435 0.915 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.392 0.628 1.320 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.746 1.690 1.792 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 10.708 -2.590 0.141 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 8.996 0.257 1.096 0.00 0.00 +0.050 A ATOM 53 C LIG 1 7.833 0.974 1.300 0.00 0.00 +0.017 A ATOM 54 C LIG 1 6.625 0.340 0.987 0.00 0.00 +0.046 A BRANCH 48 55 ATOM 55 C LIG 1 12.593 -0.545 1.068 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.933 -0.809 2.539 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.139 -1.272 3.357 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.237 -0.550 2.902 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.472 -0.744 3.866 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.210 0.075 2.161 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.318 0.302 2.635 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.862 0.402 0.727 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.372 0.667 0.566 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 4 36 TORSDOF 12