REMARK Name = BDB006127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.246 0.209 -0.138 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -3.736 0.685 1.189 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -2.680 0.992 2.084 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -2.723 1.512 3.187 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -1.486 0.583 1.376 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.193 0.520 1.665 0.00 0.00 -0.165 NA ATOM 7 N LIG 1 0.358 0.059 0.503 0.00 0.00 -0.258 N ATOM 8 C LIG 1 -0.588 -0.266 -0.467 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.784 0.116 0.103 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.332 -0.412 -2.889 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.228 -1.464 -1.816 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -3.730 -1.181 -0.520 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -3.696 -2.230 0.428 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.136 -3.516 0.109 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.623 -3.777 -1.164 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.168 -5.359 -1.564 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.674 -2.764 -2.119 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -5.117 0.925 1.441 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -5.732 0.677 2.689 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -5.046 0.029 3.863 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -7.095 0.996 2.865 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -7.862 1.498 1.818 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -7.271 1.688 0.579 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -8.207 2.294 -0.732 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -5.918 1.405 0.389 0.00 0.00 +0.043 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 -0.343 -0.896 -1.811 0.00 0.00 +0.032 C ATOM 27 C LIG 1 0.680 -0.161 -2.670 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -0.022 -2.385 -1.692 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 1.802 -0.127 0.491 0.00 0.00 +0.239 C BRANCH 29 30 ATOM 30 C LIG 1 2.548 1.090 -0.032 0.00 0.00 +0.237 C ATOM 31 N LIG 1 3.949 1.074 0.088 0.00 0.00 -0.300 N ATOM 32 C LIG 1 4.658 0.163 0.985 0.00 0.00 +0.108 C ATOM 33 C LIG 1 6.107 -0.076 0.564 0.00 0.00 +0.022 C ATOM 34 C LIG 1 6.862 1.239 0.333 0.00 0.00 -0.006 C ATOM 35 C LIG 1 6.083 2.084 -0.685 0.00 0.00 +0.022 C ATOM 36 C LIG 1 4.645 2.319 -0.239 0.00 0.00 +0.108 C ATOM 37 O LIG 1 1.967 2.022 -0.591 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 8.300 1.013 -0.165 0.00 0.00 +0.031 C BRANCH 38 39 ATOM 39 C LIG 1 9.198 0.317 0.851 0.00 0.00 +0.156 C BRANCH 39 40 ATOM 40 O LIG 1 10.517 0.211 0.330 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 10.850 1.113 0.184 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 8