REMARK Name = BDB016845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.852 0.751 0.085 0.00 0.00 +0.114 A ATOM 2 N LIG 1 0.977 -0.297 0.405 0.00 0.00 -0.326 N ATOM 3 C LIG 1 -0.275 0.249 0.303 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.688 -0.143 0.476 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.364 1.186 0.243 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.411 2.208 -0.078 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.586 3.389 -0.327 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.129 1.553 -0.015 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.169 1.873 -0.158 0.00 0.00 -0.227 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.742 1.374 0.388 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.557 0.426 0.899 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.924 0.663 1.019 0.00 0.00 -0.285 N ATOM 13 C LIG 1 -6.535 1.844 0.647 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -7.825 1.767 0.890 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -8.082 0.526 1.423 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -5.718 2.878 0.095 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -6.289 4.197 -0.358 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -6.943 -0.134 1.495 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -6.760 -1.512 1.999 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -4.389 2.631 -0.022 0.00 0.00 +0.032 A ENDBRANCH 5 10 BRANCH 1 25 ATOM 21 C LIG 1 7.503 0.632 -0.351 0.00 0.00 +0.403 C ATOM 22 N LIG 1 6.139 0.389 -0.356 0.00 0.00 -0.267 N ATOM 23 C LIG 1 5.524 -0.266 0.786 0.00 0.00 +0.112 C ATOM 24 C LIG 1 4.177 0.354 1.163 0.00 0.00 +0.030 C ATOM 25 C LIG 1 3.357 0.781 -0.054 0.00 0.00 +0.058 C ATOM 26 C LIG 1 3.868 0.202 -1.373 0.00 0.00 +0.030 C ATOM 27 C LIG 1 5.337 0.580 -1.561 0.00 0.00 +0.112 C ATOM 28 O LIG 1 8.242 0.383 0.595 0.00 0.00 -0.226 OA BRANCH 21 30 ATOM 29 C LIG 1 9.331 1.460 -1.558 0.00 0.00 +0.282 C ATOM 30 O LIG 1 7.931 1.179 -1.522 0.00 0.00 -0.454 OA ENDBRANCH 21 30 ENDBRANCH 1 25 BRANCH 4 31 ATOM 31 C LIG 1 -2.127 -1.221 -0.505 0.00 0.00 -0.021 A ATOM 32 C LIG 1 -2.486 -2.495 -0.030 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -2.886 -3.500 -0.914 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.928 -3.242 -2.283 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -3.417 -4.482 -3.369 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.573 -1.990 -2.774 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.172 -0.984 -1.891 0.00 0.00 +0.007 A ENDBRANCH 4 31 BRANCH 2 38 ATOM 38 C LIG 1 1.182 -1.677 0.829 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.276 -2.466 0.125 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.247 -1.812 2.352 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 5