REMARK Name = BDB010669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.174 -0.314 0.064 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.481 -0.610 1.375 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -0.051 -1.880 1.551 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.064 -2.546 2.718 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.492 -1.843 3.713 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.071 -0.630 3.644 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -0.532 -2.397 0.390 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.119 0.007 2.448 0.00 0.00 +0.106 A ATOM 9 C LIG 1 -0.368 -1.452 -0.505 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 0.462 -2.500 5.039 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.081 -3.724 5.154 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.487 -4.280 4.419 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.021 -4.076 6.442 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.363 -5.127 6.932 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.632 -3.053 7.125 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.907 -2.030 6.159 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.873 1.257 2.429 0.00 0.00 +0.065 A ATOM 18 C LIG 1 2.946 1.492 1.556 0.00 0.00 +0.225 A ATOM 19 N LIG 1 3.679 2.631 1.534 0.00 0.00 -0.219 NA ATOM 20 C LIG 1 3.354 3.580 2.442 0.00 0.00 +0.134 A ATOM 21 C LIG 1 2.329 3.446 3.363 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 1.979 4.698 4.480 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 1.586 2.271 3.358 0.00 0.00 +0.037 A BRANCH 18 24 ATOM 24 O LIG 1 3.237 0.502 0.638 0.00 0.00 -0.471 OA BRANCH 24 25 ATOM 25 C LIG 1 4.288 0.830 -0.271 0.00 0.00 +0.266 C BRANCH 25 26 ATOM 26 C LIG 1 4.295 -0.220 -1.361 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.439 -1.578 -1.041 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.463 -2.547 -2.046 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.344 -2.170 -3.382 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.199 -0.824 -3.714 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.177 0.147 -2.710 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 8 17 BRANCH 9 32 ATOM 32 N LIG 1 -0.625 -1.524 -1.845 0.00 0.00 -0.289 N ATOM 33 C LIG 1 -1.862 -2.270 -2.258 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -1.535 -3.770 -2.457 0.00 0.00 +0.187 C ATOM 35 O LIG 1 -0.586 -4.004 -3.521 0.00 0.00 -0.376 OA ATOM 36 C LIG 1 0.215 -2.853 -3.827 0.00 0.00 +0.179 C ATOM 37 C LIG 1 0.579 -2.019 -2.592 0.00 0.00 +0.136 C BRANCH 33 38 ATOM 38 C LIG 1 -3.098 -1.948 -1.426 0.00 0.00 -0.025 A ATOM 39 C LIG 1 -3.518 -2.751 -0.355 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.661 -2.427 0.379 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.404 -1.295 0.053 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.001 -0.482 -1.003 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.858 -0.806 -1.735 0.00 0.00 +0.005 A ENDBRANCH 33 38 ENDBRANCH 9 32 BRANCH 1 44 ATOM 44 C LIG 1 0.289 0.965 -0.614 0.00 0.00 +0.128 C BRANCH 44 49 ATOM 45 C LIG 1 -2.938 5.448 -0.533 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -2.006 4.426 0.121 0.00 0.00 -0.014 C ATOM 47 C LIG 1 -0.726 4.218 -0.710 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -0.829 3.003 -1.628 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -1.051 1.694 -0.842 0.00 0.00 +0.009 C ATOM 50 C LIG 1 -1.800 1.934 0.486 0.00 0.00 +0.005 C ATOM 51 C LIG 1 -2.762 3.110 0.378 0.00 0.00 +0.003 C ENDBRANCH 44 49 ENDBRANCH 1 44 TORSDOF 9