REMARK Name = BDB038015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.435 -3.156 3.114 0.00 0.00 +0.147 A ATOM 2 C LIG 1 1.494 -3.898 3.812 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 1.808 -4.624 5.343 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.277 -4.062 3.201 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.026 -3.545 1.995 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.919 -2.825 1.375 0.00 0.00 +0.220 A ATOM 7 N LIG 1 2.134 -2.620 1.915 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.615 -2.237 0.161 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -0.497 -2.765 -0.613 0.00 0.00 +0.114 C ATOM 10 C LIG 1 -1.163 -1.617 -1.388 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -0.138 -0.609 -1.953 0.00 0.00 +0.010 C ATOM 12 C LIG 1 1.272 -1.189 -1.977 0.00 0.00 +0.019 C ATOM 13 C LIG 1 1.717 -1.623 -0.576 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 -2.203 -0.911 -0.503 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 -2.959 0.001 -1.310 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.150 0.413 -0.768 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -5.133 0.769 -1.698 0.00 0.00 +0.059 A ATOM 18 C LIG 1 -6.364 1.150 -1.207 0.00 0.00 +0.053 A ATOM 19 C LIG 1 -7.596 1.512 -1.903 0.00 0.00 +0.255 C ATOM 20 N LIG 1 -8.530 1.786 -0.939 0.00 0.00 -0.222 N ATOM 21 C LIG 1 -8.030 1.569 0.316 0.00 0.00 +0.255 C ATOM 22 O LIG 1 -8.597 1.609 1.391 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 -7.723 1.539 -3.113 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 -6.627 1.198 0.148 0.00 0.00 +0.050 A ATOM 25 C LIG 1 -5.668 0.885 1.089 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -4.409 0.495 0.617 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 27 C LIG 1 -9.938 1.972 -1.255 0.00 0.00 +0.171 C ATOM 28 C LIG 1 -10.656 0.624 -1.139 0.00 0.00 +0.240 C ATOM 29 O LIG 1 -10.083 -0.464 -1.153 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 -12.028 0.686 -1.061 0.00 0.00 -0.255 N ATOM 31 H LIG 1 -12.501 -0.205 -0.982 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 -12.800 1.792 -0.803 0.00 0.00 +0.219 C ATOM 33 O LIG 1 -14.003 1.684 -0.586 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -12.101 3.130 -0.848 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -10.652 3.012 -0.395 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 3.708 -2.933 3.709 0.00 0.00 -0.298 N ATOM 37 H LIG 1 3.970 -3.741 4.268 0.00 0.00 +0.154 HD BRANCH 36 46 ATOM 38 C LIG 1 6.883 1.145 0.362 0.00 0.00 +0.186 A ATOM 39 C LIG 1 8.239 0.873 0.970 0.00 0.00 +0.293 A ATOM 40 O LIG 1 9.223 1.495 0.571 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 8.314 -0.094 1.974 0.00 0.00 -0.308 N ATOM 42 C LIG 1 9.605 -0.346 2.595 0.00 0.00 +0.152 C ATOM 43 C LIG 1 7.163 -0.808 2.424 0.00 0.00 +0.052 A ATOM 44 C LIG 1 5.915 -0.523 1.855 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.766 -1.213 2.275 0.00 0.00 +0.033 A ATOM 46 C LIG 1 4.831 -2.222 3.239 0.00 0.00 +0.033 A ATOM 47 C LIG 1 6.077 -2.468 3.832 0.00 0.00 +0.025 A ATOM 48 C LIG 1 7.228 -1.782 3.425 0.00 0.00 +0.028 A ATOM 49 C LIG 1 5.807 0.493 0.817 0.00 0.00 +0.061 A BRANCH 38 50 ATOM 50 O LIG 1 6.695 2.095 -0.635 0.00 0.00 -0.477 OA BRANCH 50 51 ATOM 51 C LIG 1 7.695 2.102 -1.650 0.00 0.00 +0.324 C BRANCH 51 55 ATOM 52 C LIG 1 9.415 2.539 -3.998 0.00 0.00 +0.128 C ATOM 53 N LIG 1 7.985 2.727 -4.033 0.00 0.00 -0.316 N ATOM 54 H LIG 1 7.546 3.065 -4.885 0.00 0.00 +0.148 HD ATOM 55 C LIG 1 7.112 2.569 -2.986 0.00 0.00 +0.250 C ATOM 56 O LIG 1 5.915 2.796 -3.170 0.00 0.00 -0.272 OA ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 10