REMARK Name = BDB001309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.453 0.505 -1.488 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.413 -0.415 -1.896 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.312 0.873 -0.822 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.145 0.332 -1.342 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.111 0.602 -0.632 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.154 -0.503 -0.865 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.452 -0.623 -2.385 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.319 -0.125 -3.281 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.047 -0.323 -2.646 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.323 1.623 0.149 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.798 0.964 -1.106 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.954 2.507 -1.212 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.173 2.732 -3.632 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.414 3.101 -2.449 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.450 2.775 -2.545 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.206 0.405 0.276 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.680 0.624 0.685 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.682 -0.140 -0.206 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.151 -1.446 0.426 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.854 -1.211 1.763 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.305 -0.009 2.532 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.849 0.266 2.179 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.461 -0.318 -0.017 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 4.423 -1.495 -0.288 0.00 0.00 -0.012 A ATOM 25 C LIG 1 4.094 -2.799 0.136 0.00 0.00 +0.052 A ATOM 26 C LIG 1 4.960 -3.870 -0.102 0.00 0.00 +0.130 A ATOM 27 C LIG 1 6.142 -3.670 -0.811 0.00 0.00 +0.046 A ATOM 28 C LIG 1 6.484 -2.390 -1.240 0.00 0.00 +0.004 A ATOM 29 C LIG 1 5.635 -1.313 -0.976 0.00 0.00 +0.007 A BRANCH 26 30 ATOM 30 O LIG 1 4.670 -5.155 0.261 0.00 0.00 -0.406 OA BRANCH 30 31 ATOM 31 C LIG 1 4.445 -5.304 1.658 0.00 0.00 +0.575 C ATOM 32 F LIG 1 5.413 -4.702 2.385 0.00 0.00 -0.133 F ATOM 33 F LIG 1 4.456 -6.623 1.956 0.00 0.00 -0.133 F ATOM 34 F LIG 1 3.239 -4.807 2.014 0.00 0.00 -0.133 F ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 O LIG 1 4.072 0.900 -0.452 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 4.733 1.173 0.220 0.00 0.00 +0.211 HD ENDBRANCH 23 35 BRANCH 23 37 ATOM 37 C LIG 1 3.188 -0.252 1.523 0.00 0.00 +0.040 C BRANCH 37 38 ATOM 38 C LIG 1 2.855 1.131 2.111 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 3.823 1.601 3.207 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 5.298 1.654 2.805 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 O LIG 1 5.495 2.189 1.498 0.00 0.00 -0.383 OA ATOM 42 C LIG 1 5.378 3.608 1.460 0.00 0.00 +0.193 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 6 23 TORSDOF 15