REMARK Name = BDB023757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.401 -1.274 1.724 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.897 -0.024 1.978 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.075 0.118 1.266 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.817 1.359 1.394 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.155 2.266 2.202 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.661 3.566 2.548 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -2.444 4.279 3.114 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.608 3.162 3.733 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.965 1.984 2.876 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.907 1.566 0.874 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.290 -1.083 0.539 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -1.292 0.877 2.796 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.237 -1.929 0.852 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.344 -1.446 -0.388 0.00 0.00 -0.013 A ATOM 15 C LIG 1 -4.634 -0.621 -1.482 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.649 -0.951 -2.397 0.00 0.00 +0.080 A ATOM 17 C LIG 1 -6.381 -2.130 -2.197 0.00 0.00 +0.147 A ATOM 18 C LIG 1 -6.088 -2.955 -1.101 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 -6.982 -4.412 -0.846 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 -5.076 -2.621 -0.202 0.00 0.00 +0.032 A BRANCH 16 21 ATOM 21 C LIG 1 -5.862 -0.007 -3.535 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.118 0.948 -3.729 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.914 -0.240 -4.370 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.039 0.361 -5.172 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -7.490 -1.068 -4.264 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -7.383 -2.497 -3.066 0.00 0.00 -0.505 OA ATOM 27 H LIG 1 -7.754 -3.341 -2.738 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.187 -1.823 2.302 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 1.308 -0.183 1.294 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.644 0.471 1.713 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 1.037 -1.532 1.455 0.00 0.00 +0.237 C ATOM 32 O LIG 1 1.713 -2.459 1.013 0.00 0.00 -0.274 OA BRANCH 29 38 ATOM 33 C LIG 1 4.405 0.309 -0.781 0.00 0.00 +0.123 A ATOM 34 N LIG 1 4.426 1.659 -0.859 0.00 0.00 -0.239 NA ATOM 35 C LIG 1 3.451 2.371 -0.250 0.00 0.00 +0.134 A ATOM 36 C LIG 1 2.414 1.805 0.464 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 1.232 2.828 1.189 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 2.367 0.415 0.560 0.00 0.00 +0.057 A ATOM 39 C LIG 1 3.373 -0.323 -0.079 0.00 0.00 +0.068 A BRANCH 33 42 ATOM 40 C LIG 1 7.499 0.631 -0.562 0.00 0.00 +0.030 C ATOM 41 C LIG 1 6.626 0.382 -1.799 0.00 0.00 +0.097 C ATOM 42 N LIG 1 5.406 -0.393 -1.448 0.00 0.00 -0.308 N ATOM 43 C LIG 1 5.635 -1.825 -1.186 0.00 0.00 +0.135 C ATOM 44 C LIG 1 6.528 -2.450 -2.271 0.00 0.00 +0.179 C ATOM 45 O LIG 1 7.743 -1.716 -2.468 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 7.431 -0.376 -2.877 0.00 0.00 +0.182 C ENDBRANCH 33 42 ENDBRANCH 29 38 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7