REMARK Name = BDB007268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.044 -1.858 -2.226 0.00 0.00 +0.162 A ATOM 2 C LIG 1 6.294 -1.469 -0.898 0.00 0.00 +0.163 A ATOM 3 C LIG 1 5.832 -0.248 -0.397 0.00 0.00 +0.055 A ATOM 4 C LIG 1 5.186 0.650 -1.243 0.00 0.00 -0.015 A ATOM 5 C LIG 1 4.647 2.029 -0.886 0.00 0.00 +0.143 C ATOM 6 N LIG 1 3.225 2.033 -1.248 0.00 0.00 -0.244 N ATOM 7 C LIG 1 2.946 1.882 -2.623 0.00 0.00 +0.226 C ATOM 8 C LIG 1 4.073 1.200 -3.425 0.00 0.00 +0.132 C ATOM 9 O LIG 1 1.918 2.222 -3.209 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 4.904 0.253 -2.572 0.00 0.00 -0.030 A ATOM 11 C LIG 1 5.349 -0.983 -3.063 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 5.096 2.794 0.368 0.00 0.00 -0.022 A ATOM 13 C LIG 1 4.282 3.797 0.937 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.701 4.543 2.045 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.968 4.335 2.578 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 6.489 5.254 3.936 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 6.822 3.405 1.997 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.396 2.659 0.890 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 2.184 1.722 -0.321 0.00 0.00 +0.128 A ATOM 20 N LIG 1 0.923 2.028 -0.659 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 -0.074 1.774 0.231 0.00 0.00 +0.136 A ATOM 22 C LIG 1 0.070 1.215 1.502 0.00 0.00 +0.048 A ATOM 23 C LIG 1 1.389 0.875 1.804 0.00 0.00 +0.028 A ATOM 24 C LIG 1 2.442 1.125 0.908 0.00 0.00 +0.046 A BRANCH 22 25 ATOM 25 N LIG 1 -0.990 0.989 2.375 0.00 0.00 -0.332 N ATOM 26 C LIG 1 -0.739 0.456 3.712 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 -2.278 1.670 2.174 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 -3.234 0.823 1.309 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -4.399 1.691 0.817 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -5.394 0.889 -0.019 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -5.954 -0.323 0.755 0.00 0.00 +0.059 C ATOM 32 C LIG 1 -4.779 -1.194 1.248 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -3.772 -0.394 2.075 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 -6.876 -1.108 -0.081 0.00 0.00 -0.275 NA ATOM 35 C LIG 1 -8.001 -0.349 -0.616 0.00 0.00 +0.196 C ATOM 36 N LIG 1 -8.992 -1.344 -0.896 0.00 0.00 -0.285 N ATOM 37 C LIG 1 -8.801 -2.464 -0.101 0.00 0.00 +0.231 C ATOM 38 O LIG 1 -9.560 -3.405 0.056 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -7.478 -2.264 0.607 0.00 0.00 +0.182 C BRANCH 36 40 ATOM 40 C LIG 1 -10.235 -1.000 -1.578 0.00 0.00 +0.071 C ATOM 41 C LIG 1 -10.665 -2.082 -2.570 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -11.356 -0.688 -0.590 0.00 0.00 +0.028 C ENDBRANCH 36 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 44 ATOM 43 C LIG 1 6.057 -3.610 -3.845 0.00 0.00 +0.277 C ATOM 44 O LIG 1 6.506 -3.093 -2.599 0.00 0.00 -0.491 OA ENDBRANCH 1 44 BRANCH 2 45 ATOM 45 O LIG 1 6.929 -2.291 0.001 0.00 0.00 -0.486 OA BRANCH 45 46 ATOM 46 C LIG 1 8.329 -2.440 -0.284 0.00 0.00 +0.167 C ATOM 47 C LIG 1 9.114 -1.578 0.702 0.00 0.00 +0.051 C ATOM 48 C LIG 1 8.685 -3.912 -0.106 0.00 0.00 +0.051 C ENDBRANCH 45 46 ENDBRANCH 2 45 TORSDOF 10