REMARK Name = BDB022445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.937 0.611 -1.882 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.573 0.316 -1.694 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.622 1.322 -1.431 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.086 2.649 -1.380 0.00 0.00 +0.010 A ATOM 5 C LIG 1 3.434 2.959 -1.570 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.355 1.946 -1.819 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.190 1.018 -1.226 0.00 0.00 +0.074 A ATOM 8 N LIG 1 -0.679 1.969 -1.647 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 -1.997 1.721 -1.482 0.00 0.00 +0.235 A ATOM 10 F LIG 1 -2.848 2.672 -1.905 0.00 0.00 -0.182 F ATOM 11 C LIG 1 -2.534 0.568 -0.908 0.00 0.00 +0.089 A ATOM 12 C LIG 1 -1.629 -0.388 -0.470 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -0.258 -0.163 -0.629 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 N LIG 1 -3.939 0.457 -0.801 0.00 0.00 -0.278 N ATOM 15 H LIG 1 -4.463 1.240 -1.179 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -4.654 -0.610 -0.314 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -4.210 -1.686 0.065 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.127 -0.406 -0.330 0.00 0.00 +0.064 C ATOM 19 C LIG 1 -6.732 0.747 0.002 0.00 0.00 -0.007 C BRANCH 19 20 ATOM 20 C LIG 1 -8.219 0.995 0.041 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 N LIG 1 -9.058 -0.207 0.027 0.00 0.00 -0.294 NA ATOM 22 C LIG 1 -10.458 0.103 -0.346 0.00 0.00 +0.113 C ATOM 23 C LIG 1 -11.398 0.253 0.859 0.00 0.00 +0.175 C ATOM 24 O LIG 1 -11.471 -0.928 1.668 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -10.291 -1.739 1.586 0.00 0.00 +0.175 C ATOM 26 C LIG 1 -9.024 -0.906 1.338 0.00 0.00 +0.113 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 5.373 -0.470 -3.629 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.927 -0.510 -2.166 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 6.129 -0.495 -1.208 0.00 0.00 +0.225 C ATOM 30 N LIG 1 5.755 -0.610 0.114 0.00 0.00 -0.268 N ATOM 31 H LIG 1 4.779 -0.607 0.378 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 7.287 -0.422 -1.614 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 6.606 -0.655 1.188 0.00 0.00 +0.147 A ATOM 34 N LIG 1 6.080 -0.736 2.414 0.00 0.00 -0.158 NA ATOM 35 N LIG 1 7.150 -0.759 3.227 0.00 0.00 -0.280 N ATOM 36 H LIG 1 6.996 -0.815 4.228 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 8.338 -0.704 2.562 0.00 0.00 +0.041 A ATOM 38 C LIG 1 8.018 -0.635 1.227 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 C LIG 1 9.740 -0.716 3.220 0.00 0.00 +0.037 C ATOM 40 C LIG 1 10.843 0.122 2.631 0.00 0.00 +0.010 C ATOM 41 C LIG 1 10.892 -1.375 2.510 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 9