REMARK Name = BDB019207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.771 -1.486 -1.391 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.696 -0.861 -0.531 0.00 0.00 -0.036 A ATOM 3 C LIG 1 6.013 0.205 0.404 0.00 0.00 +0.064 A ATOM 4 C LIG 1 5.051 0.869 1.210 0.00 0.00 +0.045 A ATOM 5 C LIG 1 3.748 0.378 1.058 0.00 0.00 +0.094 A ATOM 6 C LIG 1 3.474 -0.712 0.132 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.140 -0.951 0.220 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.031 -1.776 -0.287 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -0.087 -1.489 0.779 0.00 0.00 +0.089 C ATOM 10 N LIG 1 -1.469 -1.374 0.319 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.856 0.060 0.286 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -2.607 0.564 -0.928 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.876 1.007 -0.541 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -4.786 1.538 -1.431 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.388 1.633 -2.764 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.113 1.207 -3.175 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -5.476 2.285 -3.928 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -4.057 0.830 0.821 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.888 1.063 1.344 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.209 0.671 -2.252 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -0.561 0.867 0.575 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -2.930 0.275 1.417 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.820 0.015 2.607 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 0.272 -0.116 1.401 0.00 0.00 +0.135 C ATOM 25 N LIG 1 1.693 -0.051 1.131 0.00 0.00 -0.262 N ATOM 26 N LIG 1 2.602 0.758 1.667 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 4.380 -1.374 -0.683 0.00 0.00 +0.016 A ENDROOT BRANCH 21 28 ATOM 28 C LIG 1 -0.723 2.269 1.138 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.778 3.359 0.253 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.674 3.132 -1.066 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.940 4.666 0.714 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.017 5.983 -0.393 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.048 4.913 2.080 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.994 3.847 2.976 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.834 2.537 2.511 0.00 0.00 +0.007 A ENDBRANCH 21 28 BRANCH 3 36 ATOM 36 C LIG 1 7.396 0.709 0.580 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.720 1.874 0.707 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.293 -0.286 0.687 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.138 0.178 0.865 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 3 36 BRANCH 10 40 ATOM 40 C LIG 1 -1.911 -2.329 -0.682 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.406 -2.703 -0.596 0.00 0.00 -0.003 C ATOM 42 C LIG 1 -3.755 -3.355 0.745 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -3.768 -3.653 -1.742 0.00 0.00 +0.008 C ENDBRANCH 40 41 ENDBRANCH 10 40 TORSDOF 5