REMARK Name = BDB023567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.293 -0.345 -2.031 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.272 0.604 -1.820 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.098 0.192 -1.209 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.103 0.969 -0.918 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.997 0.138 -0.256 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.497 -1.246 -0.176 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.268 2.116 -1.286 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.132 -1.112 -0.805 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.857 -2.051 -0.994 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.683 -3.318 -0.600 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.060 -1.677 -1.600 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.343 -2.270 -0.949 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.692 -3.512 -0.388 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.448 -4.444 -1.108 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.859 -4.152 -2.405 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.786 -5.299 -3.290 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.517 -2.938 -2.992 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.762 -2.007 -2.273 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.617 0.048 -2.692 0.00 0.00 +0.116 C ATOM 20 C LIG 1 3.401 0.749 -4.039 0.00 0.00 +0.052 C BRANCH 19 24 ATOM 21 N LIG 1 5.234 2.520 -0.486 0.00 0.00 -0.271 N ATOM 22 N LIG 1 5.526 1.416 0.222 0.00 0.00 -0.179 NA ATOM 23 C LIG 1 4.969 0.431 -0.486 0.00 0.00 +0.141 A ATOM 24 C LIG 1 4.324 0.889 -1.665 0.00 0.00 +0.025 A ATOM 25 C LIG 1 4.526 2.259 -1.625 0.00 0.00 +0.115 A BRANCH 21 27 ATOM 26 C LIG 1 7.081 4.149 -0.466 0.00 0.00 +0.029 C ATOM 27 C LIG 1 5.671 3.819 -0.011 0.00 0.00 +0.140 C ENDBRANCH 21 27 ENDBRANCH 19 24 BRANCH 19 28 ATOM 28 O LIG 1 4.389 -1.125 -2.976 0.00 0.00 -0.379 OA ATOM 29 H LIG 1 5.279 -0.814 -3.217 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.171 -1.621 1.163 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.138 -1.356 2.170 0.00 0.00 +0.198 C BRANCH 31 32 ATOM 32 C LIG 1 -1.764 -2.159 3.389 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -2.521 -1.981 4.675 0.00 0.00 +0.040 C ATOM 34 C LIG 1 -1.100 -1.499 4.568 0.00 0.00 +0.040 C BRANCH 32 35 ATOM 35 O LIG 1 -1.318 -3.500 3.112 0.00 0.00 -0.386 OA ATOM 36 H LIG 1 -0.619 -3.468 2.432 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -3.415 0.489 -0.179 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.778 1.423 0.959 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -4.407 0.868 2.031 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -4.747 1.692 3.054 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -4.491 3.053 3.065 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -4.953 4.027 4.399 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -3.852 3.610 1.966 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -3.491 2.787 0.899 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11