REMARK Name = BDB039440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.994 -0.816 -0.627 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.331 -1.756 -1.403 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.789 -2.457 -2.285 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.933 -1.759 -0.961 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.783 -0.776 0.011 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.548 -0.562 0.602 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.442 -1.347 0.208 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.640 -2.346 -0.783 0.00 0.00 +0.011 A ATOM 9 C LIG 1 1.888 -2.557 -1.379 0.00 0.00 +0.014 A ATOM 10 C LIG 1 4.081 -0.076 0.237 0.00 0.00 +0.144 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.884 -1.125 0.829 0.00 0.00 +0.074 A ATOM 12 N LIG 1 -0.850 -0.847 2.156 0.00 0.00 -0.229 NA ATOM 13 C LIG 1 -2.061 -0.646 2.700 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -3.297 -0.686 2.067 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.272 -0.397 3.064 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -3.611 -0.203 4.259 0.00 0.00 +0.085 A ATOM 17 C LIG 1 -3.321 -0.969 0.687 0.00 0.00 -0.021 A ATOM 18 N LIG 1 -2.270 -0.357 4.021 0.00 0.00 -0.346 N ATOM 19 H LIG 1 -1.526 -0.271 4.697 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 -2.067 -1.188 0.083 0.00 0.00 +0.034 A BRANCH 17 21 ATOM 21 C LIG 1 -4.590 -1.045 -0.132 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -5.267 0.250 -0.278 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -4.458 1.243 -1.000 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.272 2.252 -1.816 0.00 0.00 +0.052 C ATOM 25 C LIG 1 -6.553 2.638 -1.101 0.00 0.00 +0.168 C ATOM 26 F LIG 1 -6.225 3.352 0.014 0.00 0.00 -0.245 F ATOM 27 C LIG 1 -7.380 1.426 -0.685 0.00 0.00 +0.052 C ATOM 28 C LIG 1 -6.613 0.108 -0.820 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 7 11 BRANCH 1 35 ATOM 29 O LIG 1 9.478 2.311 -1.018 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 8.595 1.459 -1.041 0.00 0.00 +0.219 C ATOM 31 N LIG 1 7.554 1.543 -1.932 0.00 0.00 -0.255 N ATOM 32 H LIG 1 7.540 2.389 -2.485 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 6.336 0.913 -1.809 0.00 0.00 +0.240 C ATOM 34 O LIG 1 5.341 1.377 -2.361 0.00 0.00 -0.273 OA ATOM 35 C LIG 1 6.341 -0.362 -0.948 0.00 0.00 +0.163 C ATOM 36 C LIG 1 7.187 -0.117 0.297 0.00 0.00 +0.041 C ATOM 37 C LIG 1 8.600 0.263 -0.118 0.00 0.00 +0.098 C ENDBRANCH 1 35 TORSDOF 4