REMARK Name = BDB017896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.309 0.485 -1.032 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.902 0.402 0.307 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.550 0.254 0.576 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.892 0.218 1.881 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.465 0.161 1.649 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.800 0.023 0.226 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.486 0.258 2.941 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.573 0.174 -0.411 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.951 0.281 -1.741 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.312 0.424 -2.043 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.816 1.087 -0.210 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.166 0.762 -0.442 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.096 1.742 -0.802 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.694 3.068 -0.921 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.841 4.274 -1.351 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.371 3.423 -0.681 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.441 2.442 -0.325 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.775 0.630 -1.446 0.00 0.00 +0.163 C ATOM 19 C LIG 1 5.745 1.002 -0.321 0.00 0.00 +0.056 C BRANCH 18 23 ATOM 20 C LIG 1 5.608 -3.096 -1.943 0.00 0.00 +0.128 C ATOM 21 N LIG 1 5.232 -1.825 -1.377 0.00 0.00 -0.316 N ATOM 22 H LIG 1 4.640 -1.830 -0.556 0.00 0.00 +0.148 HD ATOM 23 C LIG 1 5.290 -0.672 -2.134 0.00 0.00 +0.249 C ATOM 24 O LIG 1 5.753 -0.639 -3.275 0.00 0.00 -0.272 OA ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 O LIG 1 4.830 1.711 -2.390 0.00 0.00 -0.375 OA ATOM 26 H LIG 1 5.471 1.430 -3.075 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 O LIG 1 -1.312 -1.315 0.119 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.260 -1.929 -1.167 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -2.129 -3.170 -1.147 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -2.585 -3.727 -2.482 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.578 -3.053 -1.580 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -1.794 -4.159 -0.053 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -2.276 -3.669 1.190 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -1.950 -2.750 1.252 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 -1.443 0.084 2.720 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -2.026 1.431 3.087 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -3.404 1.666 2.969 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -3.941 2.917 3.283 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.104 3.936 3.732 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -3.765 5.478 4.112 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -1.738 3.714 3.877 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -1.201 2.464 3.559 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11