REMARK Name = BDB007227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.531 0.238 -0.397 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -6.823 1.337 -1.211 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -5.755 2.060 -1.753 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -4.415 1.749 -1.436 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.321 2.526 -2.096 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.907 2.299 -1.620 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.642 1.278 -0.713 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -2.697 0.396 -0.140 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -1.038 3.020 -2.127 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.126 0.712 -0.560 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -5.203 -0.050 -0.061 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.600 0.362 1.398 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.438 -0.859 2.076 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.343 -0.891 3.467 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.423 0.295 4.195 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.311 0.254 5.912 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.596 1.514 3.544 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.684 1.548 2.150 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -0.275 1.033 -0.300 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.608 2.098 -0.067 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.913 1.875 0.390 0.00 0.00 +0.025 A ATOM 22 C LIG 1 2.379 0.578 0.620 0.00 0.00 +0.030 A ATOM 23 C LIG 1 1.508 -0.488 0.383 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.201 -0.266 -0.070 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 3.676 0.297 1.097 0.00 0.00 -0.333 N ATOM 26 C LIG 1 3.814 0.704 2.502 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 4.746 0.782 0.201 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 5.598 -0.406 -0.300 0.00 0.00 +0.006 C ATOM 29 C LIG 1 6.356 -1.092 0.855 0.00 0.00 +0.006 C ATOM 30 C LIG 1 7.550 -1.882 0.336 0.00 0.00 +0.019 C ATOM 31 C LIG 1 8.635 -0.970 -0.306 0.00 0.00 +0.056 C ATOM 32 C LIG 1 7.966 0.302 -0.891 0.00 0.00 +0.019 C ATOM 33 C LIG 1 6.561 0.037 -1.422 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 9.460 -1.726 -1.293 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 10.011 -2.964 -0.720 0.00 0.00 +0.104 C ATOM 36 C LIG 1 10.586 -0.932 -1.809 0.00 0.00 +0.104 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 37 ATOM 37 O LIG 1 -8.141 1.639 -1.422 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -8.440 2.903 -2.003 0.00 0.00 +0.277 C ENDBRANCH 2 37 BRANCH 1 39 ATOM 39 O LIG 1 -7.463 -0.564 0.216 0.00 0.00 -0.485 OA BRANCH 39 40 ATOM 40 C LIG 1 -8.458 -1.134 -0.649 0.00 0.00 +0.170 C ATOM 41 C LIG 1 -9.828 -0.756 -0.088 0.00 0.00 +0.052 C BRANCH 40 43 ATOM 42 C LIG 1 -7.038 -3.138 -1.339 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -8.307 -2.664 -0.642 0.00 0.00 +0.041 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 10