REMARK Name = BDB031778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.391 -2.567 -0.428 0.00 0.00 -0.041 A ATOM 2 C LIG 1 0.578 -3.070 0.605 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.664 -2.466 0.835 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.143 -1.399 0.088 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.422 -1.090 0.653 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -2.717 -1.929 1.651 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.345 -0.904 -0.960 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.646 -2.725 1.749 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.649 -3.440 2.467 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.902 -1.501 -1.202 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 11 N LIG 1 5.716 -1.314 -1.782 0.00 0.00 -0.271 N ATOM 12 C LIG 1 5.178 -0.369 -0.884 0.00 0.00 +0.041 A ATOM 13 C LIG 1 4.158 -0.976 -0.134 0.00 0.00 -0.007 A ATOM 14 C LIG 1 3.502 -0.235 0.841 0.00 0.00 +0.052 A ATOM 15 C LIG 1 3.853 1.106 1.048 0.00 0.00 +0.120 A ATOM 16 C LIG 1 4.871 1.692 0.278 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.034 -2.402 -0.584 0.00 0.00 +0.081 C ATOM 18 C LIG 1 2.740 -3.179 -0.730 0.00 0.00 +0.040 C ATOM 19 C LIG 1 3.715 -3.508 0.383 0.00 0.00 +0.031 C ATOM 20 C LIG 1 5.547 0.951 -0.698 0.00 0.00 +0.027 A ATOM 21 C LIG 1 5.110 -2.558 -1.633 0.00 0.00 +0.231 C ATOM 22 O LIG 1 5.364 -3.603 -2.210 0.00 0.00 -0.274 OA BRANCH 11 24 ATOM 23 C LIG 1 8.169 -1.292 -1.959 0.00 0.00 +0.025 C ATOM 24 C LIG 1 6.838 -1.075 -2.660 0.00 0.00 +0.110 C ENDBRANCH 11 24 BRANCH 15 25 ATOM 25 O LIG 1 3.133 1.732 2.029 0.00 0.00 -0.495 OA ATOM 26 C LIG 1 3.426 3.101 2.274 0.00 0.00 +0.277 C ENDBRANCH 15 25 ENDBRANCH 1 18 BRANCH 5 27 ATOM 27 N LIG 1 -3.198 -0.095 0.161 0.00 0.00 -0.281 N ATOM 28 H LIG 1 -2.825 0.466 -0.595 0.00 0.00 +0.155 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.308 0.555 0.758 0.00 0.00 +0.148 A ATOM 30 C LIG 1 -5.143 1.342 -0.044 0.00 0.00 +0.121 A ATOM 31 CL LIG 1 -4.741 1.603 -1.712 0.00 0.00 -0.076 Cl ATOM 32 C LIG 1 -6.252 1.933 0.567 0.00 0.00 +0.145 A ATOM 33 N LIG 1 -6.488 1.772 1.887 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 -5.635 1.000 2.569 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -4.564 0.384 2.068 0.00 0.00 -0.219 NA BRANCH 32 36 ATOM 36 N LIG 1 -7.162 2.751 -0.151 0.00 0.00 -0.309 N ATOM 37 C LIG 1 -8.341 3.325 0.453 0.00 0.00 +0.139 C ATOM 38 C LIG 1 -8.969 3.364 -0.948 0.00 0.00 +0.149 C ATOM 39 C LIG 1 -7.905 2.312 -1.306 0.00 0.00 +0.139 C BRANCH 38 40 ATOM 40 O LIG 1 -10.354 2.971 -1.068 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -10.434 2.144 -0.560 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 32 36 ENDBRANCH 27 29 ENDBRANCH 5 27 TORSDOF 7