REMARK Name = BDB001304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.313 0.432 -0.584 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -0.886 -0.443 -0.326 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.187 0.730 -1.918 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.006 0.287 -2.489 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.257 0.212 -1.720 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.217 -0.829 -2.324 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.498 -0.432 -3.792 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.187 -0.351 -4.576 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.181 0.582 -3.910 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.057 1.323 -2.547 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.531 0.780 0.167 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -2.147 0.994 1.652 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.668 2.044 3.761 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.097 1.836 2.385 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.177 2.740 1.917 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.604 -0.305 -0.090 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.990 -0.069 0.548 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.139 -0.809 1.897 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.586 -1.144 2.271 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.575 -0.165 1.658 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.500 -0.177 0.132 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.108 -0.517 -0.408 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.518 -1.146 -1.496 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.282 -1.778 -0.108 0.00 0.00 -0.013 A ATOM 25 C LIG 1 4.366 -2.013 0.760 0.00 0.00 +0.044 A ATOM 26 C LIG 1 4.184 -2.607 2.008 0.00 0.00 +0.124 A ATOM 27 F LIG 1 5.242 -2.787 2.810 0.00 0.00 -0.205 F ATOM 28 C LIG 1 2.932 -3.024 2.426 0.00 0.00 +0.038 A ATOM 29 C LIG 1 1.850 -2.864 1.570 0.00 0.00 +0.003 A ATOM 30 C LIG 1 2.028 -2.264 0.315 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 4.155 -2.229 -2.231 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 3.785 -3.073 -1.917 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 4.598 -0.014 -1.540 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 4.287 1.406 -1.053 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 3.832 1.562 0.400 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 4.969 1.443 1.413 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 5.874 2.531 1.228 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 6.956 2.475 2.149 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13