REMARK Name = BDB023517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.016 -0.290 0.297 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.320 0.917 0.515 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.980 0.983 0.170 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.053 2.113 0.286 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.171 1.684 -0.181 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.139 0.301 -0.658 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.351 3.209 0.718 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.289 -0.088 -0.382 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.950 -1.273 -0.605 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.315 -2.325 -1.132 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.303 -1.379 -0.272 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.443 0.223 -2.167 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.366 -0.712 -2.675 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.633 -0.793 -4.045 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.977 0.056 -4.930 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.303 -0.046 -6.616 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.056 0.986 -4.459 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.789 1.069 -3.089 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.505 -0.411 0.637 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.821 -1.665 1.461 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.969 -1.458 -3.650 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.282 -0.798 -2.567 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.082 0.528 -2.622 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.422 0.795 -1.494 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.202 -0.357 -0.694 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.787 -1.373 -1.432 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.907 0.700 1.446 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.879 0.683 1.472 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.086 -0.484 0.062 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.879 -0.663 1.460 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -3.013 -1.471 2.076 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -4.351 -1.576 1.362 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -3.422 -2.758 1.379 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -2.997 -1.421 3.590 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.016 -2.237 4.154 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -3.980 -2.108 5.116 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.347 2.538 -0.280 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.174 2.582 0.986 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -4.352 1.909 0.984 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -5.078 1.911 2.129 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -4.686 2.561 3.287 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -5.651 2.502 4.704 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -3.486 3.258 3.275 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -2.718 3.271 2.111 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11