REMARK Name = BDB016638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.699 1.009 -0.027 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.764 0.203 -0.722 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.428 0.472 -0.389 0.00 0.00 +0.097 A ATOM 4 C LIG 1 4.097 1.488 0.581 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.733 1.508 0.693 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.897 2.263 1.407 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.581 1.722 1.558 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.025 1.265 0.213 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.282 0.531 0.438 0.00 0.00 -0.274 NA ATOM 10 C LIG 1 -1.118 -0.875 -0.016 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -1.907 -1.842 0.838 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.806 -2.547 0.035 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.661 -3.505 0.537 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.601 -3.750 1.909 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -2.709 -3.047 2.738 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.644 -4.933 2.602 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -2.702 -2.132 -1.284 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.240 -2.490 -2.060 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -1.853 -2.079 2.203 0.00 0.00 +0.009 A ATOM 20 C LIG 1 0.415 -1.101 0.002 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.731 -1.147 -1.435 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.431 -0.616 -2.494 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.923 0.268 -0.488 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.308 0.546 -0.186 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.979 2.301 1.281 0.00 0.00 +0.016 A ATOM 26 N LIG 1 3.296 -0.085 -0.852 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.316 2.013 0.931 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 0.909 -2.352 -0.709 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.059 -3.539 0.028 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.781 -3.529 1.342 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.490 -4.722 -0.574 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.654 -6.166 0.349 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.786 -4.742 -1.934 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.649 -3.575 -2.683 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.214 -2.391 -2.077 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 9 36 ATOM 36 C LIG 1 -2.566 1.218 0.221 0.00 0.00 +0.058 C ATOM 37 C LIG 1 -2.794 2.214 1.379 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.247 2.665 1.576 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.138 2.684 0.339 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.632 3.550 -0.806 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.197 3.298 -1.259 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -2.737 1.841 -1.194 0.00 0.00 +0.019 C ENDBRANCH 9 36 BRANCH 1 44 ATOM 43 O LIG 1 8.563 -0.044 -1.134 0.00 0.00 -0.245 OA ATOM 44 C LIG 1 8.132 0.770 -0.339 0.00 0.00 +0.337 C BRANCH 44 45 ATOM 45 O LIG 1 8.962 1.563 0.360 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 9.854 1.294 0.054 0.00 0.00 +0.295 HD ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 4