REMARK Name = BDB017859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 -0.792 0.308 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.447 -0.928 -1.111 0.00 0.00 -0.257 N ATOM 3 C LIG 1 1.806 -0.790 -1.329 0.00 0.00 +0.250 C ATOM 4 O LIG 1 2.421 -0.923 -2.370 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 2.416 -0.424 -0.056 0.00 0.00 +0.045 A ATOM 6 C LIG 1 3.742 -0.117 0.203 0.00 0.00 +0.020 A ATOM 7 C LIG 1 4.101 0.259 1.510 0.00 0.00 -0.016 A ATOM 8 C LIG 1 3.083 0.318 2.492 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.747 0.004 2.199 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.419 -0.384 0.909 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.385 -2.106 0.974 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.138 -3.365 0.388 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.527 -4.551 1.020 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.151 -4.503 2.262 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.627 -5.961 3.040 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.379 -3.280 2.882 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.988 -2.096 2.248 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 5.550 0.612 1.846 0.00 0.00 +0.085 C ATOM 19 C LIG 1 6.490 -0.565 1.552 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.994 1.866 1.083 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 5.669 0.903 3.245 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 6.597 1.128 3.422 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 -0.751 0.360 0.472 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.161 0.198 0.345 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 C LIG 1 -2.767 1.588 0.144 0.00 0.00 +0.062 C BRANCH 25 27 ATOM 26 C LIG 1 -5.048 1.034 1.137 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -4.290 1.592 -0.069 0.00 0.00 +0.063 C ATOM 28 C LIG 1 -4.773 3.015 -0.369 0.00 0.00 +0.041 C BRANCH 27 29 ATOM 29 O LIG 1 -4.609 0.768 -1.192 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -4.197 1.172 -1.976 0.00 0.00 +0.210 HD ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.470 -1.245 -2.190 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 C LIG 1 -1.067 -0.058 -2.920 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -0.431 1.191 -2.990 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.002 2.246 -3.709 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -2.206 2.056 -4.381 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -2.915 3.356 -5.254 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -2.841 0.818 -4.346 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.273 -0.233 -3.622 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10