REMARK Name = BDB023824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.604 -0.109 -0.713 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.433 0.971 0.191 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.393 1.753 -0.282 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.873 2.882 0.268 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -1.522 3.241 1.334 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.216 4.445 2.176 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.495 4.605 2.995 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.039 3.191 3.115 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -2.602 2.562 1.901 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -0.937 1.188 -1.443 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.096 1.361 1.421 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -3.966 0.703 1.983 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -1.655 0.046 -1.709 0.00 0.00 +0.097 A ENDROOT BRANCH 1 19 ATOM 14 C LIG 1 -4.949 -0.944 -0.768 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -5.856 -2.004 -0.647 0.00 0.00 +0.205 A ATOM 16 C LIG 1 -5.383 -3.324 -0.565 0.00 0.00 +0.175 A ATOM 17 C LIG 1 -4.009 -3.594 -0.535 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.110 -2.515 -0.587 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -3.569 -1.193 -0.694 0.00 0.00 +0.031 A BRANCH 17 20 ATOM 20 C LIG 1 -3.420 -4.962 -0.442 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -2.208 -5.144 -0.447 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -4.276 -6.019 -0.351 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -3.898 -6.952 -0.285 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.282 -5.877 -0.350 0.00 0.00 +0.145 HD ENDBRANCH 17 20 BRANCH 14 26 ATOM 25 C LIG 1 -5.630 0.591 -2.333 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -5.399 0.343 -0.945 0.00 0.00 -0.491 OA ENDBRANCH 14 26 BRANCH 15 27 ATOM 27 O LIG 1 -7.226 -1.869 -0.647 0.00 0.00 -0.488 OA ATOM 28 C LIG 1 -7.690 -0.874 0.270 0.00 0.00 +0.277 C ENDBRANCH 15 27 BRANCH 16 29 ATOM 29 O LIG 1 -6.319 -4.332 -0.507 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -7.186 -3.878 -0.566 0.00 0.00 +0.292 HD ENDBRANCH 16 29 ENDBRANCH 1 19 BRANCH 10 31 ATOM 31 C LIG 1 0.110 1.740 -2.285 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C LIG 1 1.490 1.239 -1.912 0.00 0.00 +0.237 C ATOM 33 N LIG 1 1.865 1.518 -0.609 0.00 0.00 -0.283 N ATOM 34 H LIG 1 1.192 2.032 -0.035 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 2.195 0.693 -2.759 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 3.077 1.166 0.041 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.280 1.579 1.359 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 2.115 2.503 2.229 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 4.465 1.228 1.982 0.00 0.00 +0.134 A ATOM 40 N LIG 1 5.448 0.511 1.391 0.00 0.00 -0.239 NA ATOM 41 C LIG 1 5.267 0.106 0.118 0.00 0.00 +0.123 A ATOM 42 C LIG 1 4.084 0.412 -0.568 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 6.253 -0.664 -0.514 0.00 0.00 -0.308 N ATOM 44 C LIG 1 7.314 -1.217 0.372 0.00 0.00 +0.097 C ATOM 45 C LIG 1 6.777 -2.425 1.141 0.00 0.00 +0.030 C ATOM 46 C LIG 1 8.526 -1.657 -0.484 0.00 0.00 +0.182 C ATOM 47 O LIG 1 9.133 -0.580 -1.217 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 8.196 0.439 -1.593 0.00 0.00 +0.179 C ATOM 49 C LIG 1 6.764 -0.085 -1.779 0.00 0.00 +0.135 C ENDBRANCH 41 43 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 9