REMARK Name = BDB012018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.930 1.402 -0.106 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.542 1.721 -0.208 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.893 2.897 -0.375 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.453 0.670 -0.108 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.126 -0.691 0.291 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.034 -1.439 -0.082 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.030 -2.828 0.203 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.968 -3.450 0.952 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.015 -2.699 1.432 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.186 -0.921 -0.783 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.360 -1.641 -1.067 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -2.908 -1.604 -2.168 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.089 -1.348 1.098 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.215 0.447 -1.254 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.062 -2.361 0.034 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.803 -3.509 -0.280 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -4.492 -4.197 0.723 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -4.458 -3.732 2.042 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -3.739 -2.572 2.353 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.049 -1.883 1.351 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -5.164 -4.438 3.072 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -5.728 -5.014 3.907 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -3.006 2.700 0.228 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.699 2.641 -0.196 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.200 3.479 -0.479 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.587 1.719 0.690 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.654 4.099 0.128 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -3.485 4.787 1.482 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.812 5.163 -0.359 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.051 3.928 -0.307 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.507 3.250 0.307 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 2.875 1.085 -0.228 0.00 0.00 +0.149 C BRANCH 32 33 ATOM 33 C LIG 1 3.820 0.152 -0.991 0.00 0.00 -0.019 A ATOM 34 C LIG 1 5.067 -0.271 -0.403 0.00 0.00 -0.013 A ATOM 35 C LIG 1 5.882 -1.189 -1.116 0.00 0.00 -0.018 A ATOM 36 C LIG 1 7.090 -1.656 -0.570 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.535 -1.219 0.673 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.776 -0.305 1.384 0.00 0.00 +0.001 A ATOM 39 C LIG 1 5.495 -1.639 -2.379 0.00 0.00 +0.009 A ATOM 40 C LIG 1 4.328 -1.175 -2.972 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.568 0.162 0.854 0.00 0.00 +0.009 A ATOM 42 C LIG 1 3.498 -0.262 -2.311 0.00 0.00 -0.045 A ATOM 43 C LIG 1 2.272 0.201 -3.051 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 7