REMARK Name = BDB023484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.338 -0.889 0.221 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.691 -0.037 -0.924 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.588 0.424 -1.615 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.561 1.122 -2.611 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.402 -0.061 -0.919 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.930 0.180 -1.224 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.914 -0.358 -0.381 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.492 -1.099 0.756 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.138 -1.324 1.040 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.816 -0.806 0.178 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.764 -2.365 0.066 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.741 -3.243 1.169 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.090 -4.590 1.035 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.451 -5.091 -0.210 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.879 -6.748 -0.378 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.455 -4.258 -1.324 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.105 -2.910 -1.189 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.993 -0.467 1.956 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.700 -0.220 1.429 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.415 -0.137 -0.614 0.00 0.00 +0.104 C ATOM 21 C LIG 1 3.763 0.223 -2.066 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 4.091 -1.380 -0.363 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.549 -2.093 -0.738 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.922 0.956 0.379 0.00 0.00 +0.147 C BRANCH 24 25 ATOM 25 N LIG 1 5.362 1.188 0.361 0.00 0.00 -0.298 N ATOM 26 C LIG 1 6.248 0.589 1.248 0.00 0.00 +0.216 C ATOM 27 O LIG 1 5.986 -0.221 2.121 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 7.612 1.187 1.001 0.00 0.00 +0.097 C ATOM 29 C LIG 1 7.452 1.880 -0.347 0.00 0.00 +0.028 C ATOM 30 C LIG 1 5.983 2.247 -0.391 0.00 0.00 +0.108 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 31 ATOM 31 C LIG 1 -4.045 0.352 -1.285 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -4.551 1.610 -0.608 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -5.704 1.503 0.107 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -6.177 2.627 0.701 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -5.561 3.864 0.615 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.225 5.239 1.398 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.393 3.965 -0.126 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.882 2.827 -0.751 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8