REMARK Name = BDB038718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.768 -0.616 0.656 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.472 -1.600 1.265 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.784 -1.416 1.547 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.427 -0.231 1.204 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.730 0.776 0.530 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.371 0.572 0.270 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.132 -1.240 -0.455 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.072 -0.319 -0.514 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.821 -0.740 -0.095 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.558 0.008 -0.048 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.403 -0.870 0.436 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.155 -2.174 0.763 0.00 0.00 +0.154 C ATOM 13 O LIG 1 0.479 1.178 -0.372 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.583 -2.022 0.380 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.614 -2.929 0.443 0.00 0.00 +0.129 A ATOM 16 F LIG 1 2.402 -4.168 0.899 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.891 -2.546 0.027 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.522 -0.825 -0.891 0.00 0.00 +0.120 C BRANCH 18 21 ATOM 19 C LIG 1 8.410 -0.074 -1.052 0.00 0.00 +0.027 C ATOM 20 C LIG 1 7.310 0.846 -0.513 0.00 0.00 +0.082 C ATOM 21 N LIG 1 6.104 0.170 0.007 0.00 0.00 -0.293 NA ATOM 22 C LIG 1 6.454 -0.353 1.333 0.00 0.00 +0.087 C ATOM 23 C LIG 1 7.492 0.623 1.888 0.00 0.00 +0.048 C ATOM 24 C LIG 1 7.763 1.598 0.746 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 O LIG 1 6.948 2.760 0.935 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 6.029 2.455 0.800 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 18 21 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -4.406 2.020 0.120 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -4.566 2.404 -1.234 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.161 3.642 -1.542 0.00 0.00 +0.031 A ATOM 30 C LIG 1 -5.625 4.488 -0.533 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -5.493 4.104 0.801 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -4.888 2.886 1.122 0.00 0.00 +0.010 A BRANCH 28 33 ATOM 33 C LIG 1 -4.111 1.583 -2.357 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -4.608 0.359 -2.736 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -5.724 -0.357 -2.184 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -3.888 -0.025 -3.826 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -3.028 0.912 -4.137 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.182 1.932 -3.228 0.00 0.00 -0.129 NA ENDBRANCH 28 33 BRANCH 30 39 ATOM 39 C LIG 1 -6.238 5.740 -0.863 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -6.753 6.748 -1.117 0.00 0.00 -0.191 NA ENDBRANCH 30 39 ENDBRANCH 5 27 BRANCH 3 41 ATOM 41 C LIG 1 -4.527 -2.528 2.247 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -5.726 -3.184 1.597 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.435 -3.939 1.710 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 8