REMARK Name = BDB057408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.689 -2.928 -1.518 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -1.102 -2.114 -0.804 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.720 -0.854 -1.260 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.253 0.152 -0.307 0.00 0.00 +0.150 C ATOM 5 C LIG 1 0.708 -0.399 0.791 0.00 0.00 +0.185 C ATOM 6 N LIG 1 0.446 -1.807 1.097 0.00 0.00 -0.269 N ATOM 7 C LIG 1 1.248 -2.483 1.995 0.00 0.00 +0.219 C ATOM 8 C LIG 1 2.591 -1.848 2.228 0.00 0.00 +0.115 C ATOM 9 C LIG 1 3.045 -1.244 0.909 0.00 0.00 +0.120 C ATOM 10 O LIG 1 0.916 -3.520 2.562 0.00 0.00 -0.275 OA ATOM 11 N LIG 1 2.128 -0.183 0.487 0.00 0.00 -0.265 N ATOM 12 C LIG 1 2.545 1.134 0.353 0.00 0.00 +0.304 C ATOM 13 N LIG 1 3.848 1.279 -0.029 0.00 0.00 -0.295 N ATOM 14 H LIG 1 4.246 0.515 -0.548 0.00 0.00 +0.151 HD ATOM 15 O LIG 1 1.795 2.085 0.550 0.00 0.00 -0.253 OA ATOM 16 C LIG 1 -0.833 -2.410 0.684 0.00 0.00 +0.168 C ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 -1.148 -0.413 -2.585 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -2.462 0.349 -2.560 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -2.547 1.773 -2.578 0.00 0.00 -0.013 A ATOM 20 C LIG 1 -3.830 2.378 -2.518 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.955 3.777 -2.530 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -2.835 4.599 -2.599 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -1.573 4.032 -2.668 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.982 1.583 -2.452 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.893 0.196 -2.443 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -1.431 2.642 -2.658 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -3.645 -0.413 -2.495 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 13 28 ATOM 28 C LIG 1 4.446 2.576 -0.247 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 C LIG 1 5.716 2.712 0.548 0.00 0.00 -0.030 A ATOM 30 C LIG 1 6.915 2.146 0.095 0.00 0.00 +0.005 A ATOM 31 C LIG 1 8.083 2.267 0.851 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.061 2.945 2.068 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.872 3.502 2.534 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.703 3.384 1.780 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 13 28 BRANCH 16 35 ATOM 35 C LIG 1 -1.990 -1.963 1.595 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -3.205 -2.857 1.520 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -4.380 -2.414 0.896 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -5.500 -3.244 0.836 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -5.448 -4.515 1.395 0.00 0.00 +0.117 A ATOM 40 C LIG 1 -4.291 -4.974 2.016 0.00 0.00 +0.045 A ATOM 41 C LIG 1 -3.171 -4.143 2.080 0.00 0.00 +0.007 A BRANCH 39 42 ATOM 42 O LIG 1 -6.566 -5.294 1.317 0.00 0.00 -0.507 OA ATOM 43 H LIG 1 -6.373 -6.145 1.742 0.00 0.00 +0.292 HD ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 16 35 TORSDOF 7