REMARK Name = BDB064685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.550 -1.435 0.948 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.698 -1.405 0.051 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.873 -0.818 0.458 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.002 -0.395 1.613 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.308 -1.755 -1.308 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.162 -2.186 -1.210 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.385 -2.437 0.284 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.066 0.037 2.063 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.294 -0.784 2.606 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.127 -0.048 1.056 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.111 0.879 0.284 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.909 1.200 2.218 0.00 0.00 +0.139 C BRANCH 12 17 ATOM 13 C LIG 1 5.730 0.455 0.308 0.00 0.00 +0.026 A ATOM 14 C LIG 1 5.566 0.282 1.687 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.588 -0.143 2.445 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.344 0.528 2.313 0.00 0.00 +0.044 A ATOM 17 C LIG 1 3.246 0.967 1.564 0.00 0.00 -0.028 A ATOM 18 C LIG 1 3.399 1.141 0.181 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.628 0.891 -0.440 0.00 0.00 +0.012 A BRANCH 13 22 ATOM 20 C LIG 1 8.627 1.772 0.916 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.274 0.735 -0.090 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.018 0.195 -0.334 0.00 0.00 +0.044 A ATOM 23 S LIG 1 7.130 -0.967 -1.600 0.00 0.00 -0.075 S ATOM 24 C LIG 1 8.809 -0.660 -1.718 0.00 0.00 +0.156 A ATOM 25 N LIG 1 9.293 0.240 -0.894 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 0.445 -3.358 -1.958 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.151 -4.069 -1.664 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -4.013 -0.645 -0.576 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -5.255 -1.544 -0.293 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -4.845 -3.030 -0.340 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -6.306 -1.307 -1.399 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.919 -1.262 1.067 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -4.319 0.785 -0.518 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.534 1.140 0.408 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.679 1.653 -1.379 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -3.137 1.310 -2.423 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.656 3.079 -0.941 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -2.305 3.779 -0.870 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -3.015 3.424 0.399 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -4.784 3.864 -1.371 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -5.695 4.512 -1.683 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10