REMARK Name = BDB019262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.521 0.247 0.288 0.00 0.00 -0.028 A ATOM 2 C LIG 1 4.373 -0.571 0.279 0.00 0.00 +0.034 A ATOM 3 C LIG 1 3.164 -0.088 -0.243 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.947 -0.715 -0.351 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.143 0.164 -0.912 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.294 -0.028 -1.279 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.136 -0.620 -0.139 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.564 -0.142 -0.501 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.527 -0.311 0.653 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.524 -1.223 0.293 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.533 -1.598 1.154 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.526 -1.023 2.426 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.536 -0.100 2.807 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.760 -1.448 3.551 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.346 -1.639 -1.018 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.957 -2.259 -1.531 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.523 0.263 1.915 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.342 1.269 -0.929 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.247 -1.019 -1.607 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.929 -1.128 -2.781 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.042 1.283 -1.645 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.286 2.568 -1.263 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.165 2.506 -1.719 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.809 1.340 -1.156 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.106 1.209 -0.744 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.210 2.063 -0.749 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.406 1.554 -0.223 0.00 0.00 +0.007 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.969 -2.098 0.191 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.809 -3.102 -0.773 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.814 -2.788 -2.075 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.666 -4.443 -0.405 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.487 -5.667 -1.606 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.680 -4.810 0.938 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.837 -3.830 1.915 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.979 -2.490 1.544 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 36 ATOM 36 C LIG 1 6.843 -0.260 0.859 0.00 0.00 +0.093 C ATOM 37 C LIG 1 8.056 -0.272 -0.071 0.00 0.00 +0.024 C ATOM 38 C LIG 1 7.413 -1.567 0.309 0.00 0.00 +0.024 C BRANCH 36 40 ATOM 39 O LIG 1 7.562 1.124 2.688 0.00 0.00 -0.250 OA ATOM 40 C LIG 1 7.092 0.069 2.296 0.00 0.00 +0.315 C BRANCH 40 41 ATOM 41 O LIG 1 6.745 -0.918 3.147 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 6.948 -0.544 4.029 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 36 BRANCH 18 43 ATOM 43 C LIG 1 -3.401 1.916 -1.712 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -4.579 2.291 -0.863 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.448 3.317 0.236 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -5.220 3.651 -1.008 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 18 43 TORSDOF 6