REMARK Name = BDB023491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.182 -1.176 0.342 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.473 0.146 -0.235 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.350 0.962 -0.232 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.196 2.040 -0.776 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.285 0.261 0.478 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.996 0.700 0.770 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.870 -0.177 1.438 0.00 0.00 -0.012 A ATOM 8 C LIG 1 1.396 -1.470 1.774 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.095 -1.889 1.460 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.745 -1.007 0.798 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.290 -2.347 -0.647 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.932 -3.548 -0.291 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.013 -4.617 -1.189 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.444 -4.506 -2.454 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.543 -5.821 -3.557 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.789 -3.337 -2.827 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.708 -2.268 -1.930 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.237 -1.040 1.639 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.873 -1.404 1.575 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.296 0.259 1.783 0.00 0.00 +0.122 C ATOM 21 C LIG 1 3.288 1.497 2.691 0.00 0.00 +0.050 C BRANCH 20 22 ATOM 22 O LIG 1 3.957 -0.781 2.525 0.00 0.00 -0.381 OA ATOM 23 H LIG 1 4.901 -0.535 2.552 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 4.115 0.504 0.489 0.00 0.00 +0.268 C BRANCH 24 25 ATOM 25 O LIG 1 5.460 0.855 0.851 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 6.322 1.131 -0.170 0.00 0.00 +0.139 A ATOM 27 C LIG 1 7.601 1.536 0.200 0.00 0.00 +0.156 A ATOM 28 N LIG 1 8.591 1.851 -0.670 0.00 0.00 -0.260 NA ATOM 29 C LIG 1 8.290 1.755 -1.980 0.00 0.00 +0.111 A ATOM 30 C LIG 1 7.050 1.360 -2.454 0.00 0.00 +0.023 A ATOM 31 C LIG 1 6.051 1.042 -1.532 0.00 0.00 +0.048 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 32 ATOM 32 C LIG 1 -3.562 0.391 -1.179 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -4.582 1.416 -0.721 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -5.794 0.942 -0.321 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -6.719 1.848 0.084 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -6.501 3.215 0.109 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -7.724 4.296 0.636 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -5.266 3.688 -0.307 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -4.294 2.780 -0.730 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9