REMARK Name = BDB009799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.221 0.462 -1.224 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.854 -0.534 -0.332 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.413 -0.460 -0.315 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.003 0.945 -0.514 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.997 2.102 -0.535 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.498 2.460 0.875 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.795 1.721 -1.412 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.326 2.532 -2.212 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.466 -1.985 -0.655 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.086 -2.807 0.341 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.408 -4.139 0.070 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.168 -4.667 -1.195 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.564 -6.307 -1.527 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.394 -3.875 -2.192 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.711 -2.541 -1.923 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.016 -1.152 0.909 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.741 -0.724 2.217 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.290 -1.396 3.311 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.919 -0.865 4.906 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.124 -2.494 3.124 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.412 -2.925 1.831 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.862 -2.260 0.732 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.218 0.300 -1.604 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.356 0.225 -3.120 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.690 -0.081 -3.770 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.585 -1.090 -3.830 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.163 1.400 -1.022 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.209 1.428 0.475 0.00 0.00 -0.203 N BRANCH 28 30 ATOM 29 C LIG 1 3.821 -0.453 1.026 0.00 0.00 +0.148 A ATOM 30 C LIG 1 2.639 0.272 1.232 0.00 0.00 +0.089 A ATOM 31 C LIG 1 1.842 -0.090 2.329 0.00 0.00 +0.028 A ATOM 32 C LIG 1 2.182 -1.165 3.157 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.337 -1.899 2.905 0.00 0.00 +0.003 A ATOM 34 C LIG 1 4.162 -1.540 1.842 0.00 0.00 +0.043 A BRANCH 29 36 ATOM 35 C LIG 1 5.561 0.132 -0.758 0.00 0.00 +0.135 C ATOM 36 N LIG 1 4.740 -0.116 0.042 0.00 0.00 -0.348 NA ENDBRANCH 29 36 ENDBRANCH 28 30 BRANCH 28 37 ATOM 37 S LIG 1 2.501 2.954 1.194 0.00 0.00 +0.043 S ATOM 38 O LIG 1 2.467 2.819 2.636 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 1.658 3.927 0.533 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 4.183 3.294 0.715 0.00 0.00 +0.218 C ENDBRANCH 28 37 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 -2.656 3.362 -1.162 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 -3.917 3.804 -0.476 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -5.039 3.373 -0.689 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -3.708 4.742 0.464 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -4.599 4.938 0.820 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12