REMARK Name = BDB031811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.638 1.002 -1.291 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.812 1.501 -0.266 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.493 1.040 -0.182 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.055 0.135 -1.080 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.402 -0.053 -0.640 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.647 0.644 0.473 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.753 -0.342 -2.128 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.513 1.320 0.700 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.481 1.950 1.493 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.083 0.101 -2.215 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.976 -1.119 2.608 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.024 -0.674 1.282 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.826 0.416 0.965 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.098 1.153 -0.317 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.079 1.450 -1.400 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.102 2.213 0.077 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.327 2.075 1.435 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.965 2.666 1.944 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.601 3.027 -0.681 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.188 0.443 -1.637 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.587 1.022 1.976 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.576 0.600 3.287 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.754 -0.485 3.596 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.296 -2.738 2.149 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.216 -2.161 3.069 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.259 -0.898 -1.261 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.935 -1.378 -2.093 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.672 -0.804 -1.296 0.00 0.00 +0.170 A ATOM 29 C LIG 1 -4.398 -1.959 -1.560 0.00 0.00 +0.185 A ATOM 30 C LIG 1 -5.768 -1.837 -1.618 0.00 0.00 +0.162 A ATOM 31 N LIG 1 -6.412 -0.678 -1.394 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 -5.638 0.385 -1.106 0.00 0.00 +0.139 A ATOM 33 N LIG 1 -4.294 0.365 -1.063 0.00 0.00 -0.213 NA BRANCH 32 34 ATOM 34 C LIG 1 -6.330 1.733 -0.847 0.00 0.00 +0.108 C ATOM 35 C LIG 1 -5.812 2.621 0.294 0.00 0.00 +0.173 C ATOM 36 O LIG 1 -7.170 2.895 0.735 0.00 0.00 -0.378 OA ATOM 37 C LIG 1 -7.639 1.764 -0.048 0.00 0.00 +0.173 C ENDBRANCH 32 34 BRANCH 29 38 ATOM 38 O LIG 1 -3.785 -3.159 -1.776 0.00 0.00 -0.429 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.599 -3.815 -0.524 0.00 0.00 +0.541 C ATOM 40 F LIG 1 -4.778 -4.381 -0.166 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.727 -4.832 -0.737 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7