REMARK Name = BDB023631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.949 -0.437 -0.758 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.207 0.648 -1.278 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.834 0.525 -1.404 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.128 1.488 -1.946 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.374 0.910 -1.847 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.339 -0.431 -1.261 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.175 2.564 -2.424 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.138 -0.613 -1.016 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.843 -1.684 -0.517 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.210 -2.800 -0.136 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.233 -1.600 -0.378 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.861 -1.482 -2.261 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.827 -2.434 -1.881 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.287 -3.396 -2.786 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.786 -3.424 -4.083 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.350 -4.611 -5.194 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.828 -2.499 -4.486 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.369 -1.536 -3.583 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.472 -0.308 -0.549 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.567 0.425 0.785 0.00 0.00 +0.095 A ATOM 21 N LIG 1 4.155 1.748 0.907 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 4.368 2.084 2.157 0.00 0.00 +0.199 A ATOM 23 N LIG 1 4.897 1.043 2.863 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.259 1.084 4.256 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.029 -0.020 2.015 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.248 -2.391 -1.872 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.258 -1.646 -0.538 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 5.088 0.471 -1.588 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.450 0.575 -2.311 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.191 -0.399 -0.117 0.00 0.00 -0.344 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.664 -0.346 1.196 0.00 0.00 +0.124 C ATOM 32 C LIG 1 -2.839 -0.412 2.171 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -2.295 0.231 3.431 0.00 0.00 +0.117 C ATOM 34 C LIG 1 -1.510 1.419 2.900 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -0.930 0.951 1.567 0.00 0.00 +0.034 C BRANCH 33 36 ATOM 36 O LIG 1 -3.333 0.662 4.288 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -3.856 -0.120 4.539 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.594 1.553 -2.325 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -3.603 1.905 -1.250 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -3.281 2.869 -0.358 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -4.201 3.157 0.587 0.00 0.00 +0.133 A ATOM 42 C LIG 1 -5.423 2.534 0.673 0.00 0.00 +0.088 A ATOM 43 C LIG 1 -5.666 1.578 -0.286 0.00 0.00 +0.133 A ATOM 44 N LIG 1 -4.784 1.247 -1.254 0.00 0.00 -0.237 NA BRANCH 42 45 ATOM 45 C LIG 1 -6.375 2.857 1.678 0.00 0.00 +0.102 C ATOM 46 N LIG 1 -7.165 3.114 2.488 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11