REMARK Name = BDB009807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.015 4.226 0.981 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.078 2.838 0.307 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.161 1.892 1.084 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.898 2.323 1.557 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.487 0.538 1.169 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.725 -0.061 0.601 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.653 0.921 -0.168 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.524 2.336 0.395 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.458 -1.278 -0.288 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.212 -2.452 -0.109 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.008 -3.564 -0.930 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.051 -3.514 -1.940 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.797 -4.886 -2.945 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.303 -2.358 -2.140 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.515 -1.241 -1.327 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -4.112 0.468 -0.179 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.891 0.438 0.989 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.216 0.002 0.943 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.151 -0.033 2.388 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.785 -0.409 -0.259 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -6.023 -0.387 -1.425 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.696 0.048 -1.385 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.437 -0.291 2.002 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -0.253 -1.398 2.768 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.182 -1.081 3.916 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.156 -1.705 4.190 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.670 -0.833 1.220 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 2.269 0.219 0.381 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 2.257 1.176 0.758 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 3.476 -0.141 -0.714 0.00 0.00 +0.035 S ATOM 31 O LIG 1 3.722 1.107 -1.409 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 3.055 -1.326 -1.428 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.869 -0.498 0.354 0.00 0.00 +0.240 C BRANCH 33 34 ATOM 34 C LIG 1 6.037 -0.908 -0.493 0.00 0.00 +0.064 A ATOM 35 N LIG 1 6.457 -2.193 -0.355 0.00 0.00 -0.258 NA ATOM 36 C LIG 1 7.521 -2.589 -1.089 0.00 0.00 +0.111 A ATOM 37 C LIG 1 8.216 -1.757 -1.947 0.00 0.00 +0.020 A ATOM 38 C LIG 1 7.796 -0.439 -2.061 0.00 0.00 +0.003 A ATOM 39 C LIG 1 6.699 -0.003 -1.322 0.00 0.00 +0.025 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -0.507 2.928 -1.125 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -1.394 3.668 -2.087 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -1.666 4.855 -2.059 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.928 2.865 -3.026 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -2.473 3.467 -3.576 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 12