REMARK Name = BDB031441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.281 -0.753 0.656 0.00 0.00 +0.118 C ATOM 2 N LIG 1 -0.429 0.654 1.139 0.00 0.00 -0.275 N ATOM 3 C LIG 1 0.573 1.490 0.688 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.786 2.643 1.010 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.320 0.752 -0.326 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.325 1.227 -1.153 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.831 0.383 -2.158 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.258 -0.902 -2.299 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.237 -1.357 -1.448 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.783 -0.527 -0.432 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.308 -1.676 1.764 0.00 0.00 -0.017 A ATOM 12 C LIG 1 0.399 -1.274 3.113 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.946 -2.104 4.101 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.431 -3.359 3.761 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.102 -4.379 4.971 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.383 -3.785 2.441 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.836 -2.950 1.458 0.00 0.00 +0.007 A ENDBRANCH 1 11 BRANCH 1 20 ATOM 18 C LIG 1 -2.788 -2.497 2.071 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -2.761 -1.952 0.685 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -1.602 -1.228 -0.011 0.00 0.00 +0.099 C ATOM 21 C LIG 1 -1.941 -2.670 -0.353 0.00 0.00 +0.044 C BRANCH 20 22 ATOM 22 O LIG 1 -2.066 -0.319 -1.051 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -2.563 0.420 -0.642 0.00 0.00 +0.210 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 7 24 ATOM 24 C LIG 1 3.930 0.900 -3.087 0.00 0.00 +0.085 C ATOM 25 C LIG 1 3.349 1.894 -4.098 0.00 0.00 +0.046 C ATOM 26 C LIG 1 4.709 -0.192 -3.832 0.00 0.00 +0.046 C BRANCH 24 27 ATOM 27 O LIG 1 4.903 1.604 -2.302 0.00 0.00 -0.385 OA ATOM 28 H LIG 1 5.054 1.082 -1.495 0.00 0.00 +0.211 HD ENDBRANCH 24 27 ENDBRANCH 7 24 BRANCH 2 29 ATOM 29 C LIG 1 -1.514 1.154 1.970 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -2.463 2.085 1.236 0.00 0.00 +0.059 A ATOM 31 N LIG 1 -3.466 1.519 0.510 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 -4.320 2.357 -0.135 0.00 0.00 +0.130 A ATOM 33 C LIG 1 -4.213 3.738 -0.117 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -3.168 4.300 0.611 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -2.283 3.467 1.295 0.00 0.00 +0.026 A BRANCH 33 36 ATOM 36 C LIG 1 -5.149 4.549 -0.827 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -5.916 5.203 -1.402 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8