REMARK Name = BDB038197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.084 -1.355 2.040 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.692 -1.193 2.462 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.260 -1.519 1.318 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.083 -0.703 0.078 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.526 -0.979 -0.328 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.489 -0.664 0.812 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.211 -0.915 3.785 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.817 -0.953 5.115 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.909 -0.780 6.432 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.476 -1.128 5.340 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.566 -1.256 4.355 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.005 -1.207 3.087 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.306 -1.041 2.790 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.591 -0.786 3.484 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.038 -0.142 4.129 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.485 -0.241 -0.127 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.941 -0.959 -1.337 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.654 -1.013 -2.341 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.660 -1.523 -1.267 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.841 -1.353 -0.099 0.00 0.00 +0.053 A ATOM 21 C LIG 1 9.350 -0.633 0.991 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.582 -0.442 2.156 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.283 -0.947 2.272 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.790 -1.681 1.198 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.546 -1.872 0.029 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.702 -0.087 0.951 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.174 -2.281 -2.443 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.000 -1.395 -3.681 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.042 -3.509 -2.743 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.785 0.217 -0.254 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.364 0.998 0.782 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 12.165 4.302 -0.646 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.732 2.992 -0.462 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.717 2.343 -1.245 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.855 2.439 0.796 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.611 3.041 1.837 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -0.768 -1.072 -1.013 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.999 -0.333 -1.161 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -2.858 -0.706 -2.408 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -4.060 -0.637 -1.504 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.218 -1.560 -1.700 0.00 0.00 +0.113 C ATOM 42 N LIG 1 -6.053 -0.389 -1.786 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -4.978 0.547 -1.581 0.00 0.00 +0.113 C ATOM 44 C LIG 1 -3.195 -0.795 -0.280 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 C LIG 1 -7.408 -0.259 -1.419 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -7.977 1.004 -1.190 0.00 0.00 +0.069 A ATOM 47 C LIG 1 -9.316 1.155 -0.789 0.00 0.00 +0.134 A ATOM 48 C LIG 1 -10.118 0.007 -0.631 0.00 0.00 +0.078 A ATOM 49 C LIG 1 -9.558 -1.255 -0.888 0.00 0.00 +0.018 A ATOM 50 C LIG 1 -8.224 -1.383 -1.282 0.00 0.00 +0.024 A BRANCH 48 51 ATOM 51 C LIG 1 -11.549 0.014 -0.179 0.00 0.00 +0.248 C ATOM 52 N LIG 1 -12.187 1.228 -0.074 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -11.616 2.069 -0.156 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -12.118 -1.039 0.097 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -13.490 1.363 0.552 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -13.735 2.835 0.900 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -12.841 3.678 0.951 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -15.037 3.172 1.183 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -15.197 4.142 1.420 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -16.159 2.465 0.832 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -17.276 2.966 0.931 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -15.949 1.043 0.368 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -14.619 0.877 -0.350 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 48 51 BRANCH 47 64 ATOM 64 O LIG 1 -9.893 2.374 -0.538 0.00 0.00 -0.494 OA ATOM 65 C LIG 1 -9.059 3.527 -0.537 0.00 0.00 +0.277 C ENDBRANCH 47 64 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13