REMARK Name = BDB010014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.101 -0.599 -0.835 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.241 -0.241 0.194 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.713 0.609 -0.323 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.338 0.752 -1.650 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.960 1.536 -2.543 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.017 2.164 -1.995 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.460 2.082 -0.725 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.826 1.295 0.162 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.770 0.018 -1.954 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 2.760 -5.292 -0.952 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.028 -3.833 -0.730 0.00 0.00 -0.050 A ATOM 12 C LIG 1 1.998 -2.898 -0.913 0.00 0.00 +0.018 A ATOM 13 C LIG 1 2.217 -1.532 -0.689 0.00 0.00 +0.059 A ATOM 14 C LIG 1 3.499 -1.106 -0.312 0.00 0.00 +0.131 A ATOM 15 C LIG 1 4.521 -2.030 -0.095 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.284 -3.389 -0.302 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 3.790 0.218 -0.096 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 4.023 0.883 -1.359 0.00 0.00 +0.262 C BRANCH 18 19 ATOM 19 C LIG 1 3.257 2.210 -1.332 0.00 0.00 +0.177 C BRANCH 19 20 ATOM 20 O LIG 1 3.889 3.125 -0.428 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 4.035 2.635 0.402 0.00 0.00 +0.210 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 3.150 2.842 -2.720 0.00 0.00 +0.190 C BRANCH 22 23 ATOM 23 O LIG 1 2.582 1.956 -3.679 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 1.768 1.573 -3.293 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 25 ATOM 25 C LIG 1 -2.790 3.041 -2.948 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -3.785 3.690 -2.676 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.237 3.020 -4.194 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -1.441 2.441 -4.211 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 6 25 BRANCH 8 29 ATOM 29 N LIG 1 -2.271 1.200 1.470 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.154 0.281 1.875 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.524 1.831 1.904 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.736 1.166 1.258 0.00 0.00 +0.028 C BRANCH 31 33 ATOM 33 C LIG 1 -3.441 3.336 1.815 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.255 4.170 0.853 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -4.569 4.206 2.321 0.00 0.00 +0.005 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 0.396 -0.657 1.582 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -0.099 -2.066 1.822 0.00 0.00 -0.028 A ATOM 38 C LIG 1 0.730 -2.984 2.486 0.00 0.00 +0.007 A ATOM 39 C LIG 1 0.305 -4.297 2.713 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -0.957 -4.699 2.287 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 -1.475 -6.317 2.548 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 -1.801 -3.799 1.644 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.376 -2.487 1.414 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 14