REMARK Name = BDB045301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.062 -0.449 0.557 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -2.304 0.059 0.966 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -2.267 1.225 1.671 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -3.357 1.791 2.084 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -4.422 0.788 1.651 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -4.793 0.021 2.946 0.00 0.00 +0.044 C ATOM 7 S LIG 1 -0.636 1.783 1.865 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -3.689 -0.213 0.628 0.00 0.00 +0.151 C ATOM 9 C LIG 1 -0.053 0.352 0.986 0.00 0.00 +0.097 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.406 0.302 0.753 0.00 0.00 +0.256 C ATOM 11 N LIG 1 2.205 -0.490 1.554 0.00 0.00 -0.283 N ATOM 12 C LIG 1 3.656 -0.436 1.308 0.00 0.00 +0.163 C ATOM 13 C LIG 1 4.279 -1.375 2.345 0.00 0.00 +0.034 C ATOM 14 C LIG 1 3.217 -1.495 3.421 0.00 0.00 +0.024 C ATOM 15 C LIG 1 1.890 -1.410 2.652 0.00 0.00 +0.074 C ATOM 16 C LIG 1 0.788 -1.022 3.629 0.00 0.00 +0.028 C ATOM 17 O LIG 1 1.886 1.024 -0.124 0.00 0.00 -0.269 OA BRANCH 12 18 ATOM 18 C LIG 1 4.052 -0.967 -0.095 0.00 0.00 +0.236 C ATOM 19 N LIG 1 5.090 -0.336 -0.787 0.00 0.00 -0.297 N ATOM 20 C LIG 1 5.242 -0.762 -2.183 0.00 0.00 +0.130 C ATOM 21 C LIG 1 6.554 -0.276 -2.791 0.00 0.00 +0.035 C ATOM 22 C LIG 1 6.981 -0.880 -4.108 0.00 0.00 +0.025 C ATOM 23 C LIG 1 7.717 -1.241 -2.851 0.00 0.00 +0.025 C ATOM 24 N LIG 1 6.873 1.158 -2.576 0.00 0.00 -0.308 NA ATOM 25 H LIG 1 6.156 1.730 -3.026 0.00 0.00 +0.123 HD ATOM 26 C LIG 1 6.859 1.429 -1.135 0.00 0.00 +0.100 C ATOM 27 C LIG 1 5.525 1.033 -0.476 0.00 0.00 +0.123 C ATOM 28 O LIG 1 3.509 -1.983 -0.545 0.00 0.00 -0.274 OA ENDBRANCH 12 18 ENDBRANCH 9 10 BRANCH 5 29 ATOM 29 C LIG 1 -5.681 1.468 1.105 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -5.756 2.867 0.982 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -6.896 3.486 0.463 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -7.982 2.713 0.063 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -9.384 3.473 -0.581 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -7.939 1.328 0.184 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -6.798 0.709 0.704 0.00 0.00 +0.007 A ENDBRANCH 5 29 BRANCH 8 36 ATOM 36 C LIG 1 -3.953 0.023 -0.855 0.00 0.00 -0.022 A ATOM 37 C LIG 1 -3.597 1.222 -1.498 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -3.858 1.410 -2.858 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.477 0.402 -3.590 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -4.797 0.632 -5.264 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -4.838 -0.794 -2.975 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -4.579 -0.983 -1.615 0.00 0.00 +0.007 A ENDBRANCH 8 36 BRANCH 1 44 ATOM 43 C LIG 1 -1.271 -2.947 0.581 0.00 0.00 +0.014 C ATOM 44 C LIG 1 -1.012 -1.709 -0.285 0.00 0.00 +0.031 C ATOM 45 C LIG 1 0.255 -1.920 -1.110 0.00 0.00 +0.014 C ENDBRANCH 1 44 TORSDOF 5