REMARK Name = BDB049687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.166 2.791 -0.671 0.00 0.00 +0.135 A ATOM 2 C LIG 1 2.544 1.658 -0.155 0.00 0.00 +0.138 A ATOM 3 C LIG 1 1.277 1.335 -0.642 0.00 0.00 +0.142 A ATOM 4 N LIG 1 0.675 2.116 -1.560 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 1.353 3.183 -1.998 0.00 0.00 +0.225 A ATOM 6 N LIG 1 2.574 3.554 -1.601 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 4.471 3.178 -0.333 0.00 0.00 -0.342 N ATOM 8 H LIG 1 5.147 2.497 -0.668 0.00 0.00 +0.144 HD ATOM 9 H LIG 1 4.570 3.219 0.680 0.00 0.00 +0.144 HD ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 C LIG 1 3.187 0.783 0.833 0.00 0.00 +0.346 C ATOM 11 O LIG 1 3.124 -0.435 0.780 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 3.807 1.526 1.779 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 4.543 0.795 2.769 0.00 0.00 +0.268 C BRANCH 13 14 ATOM 14 C LIG 1 6.003 0.893 2.419 0.00 0.00 -0.008 A ATOM 15 C LIG 1 6.753 2.009 2.812 0.00 0.00 +0.045 A ATOM 16 C LIG 1 8.093 2.108 2.447 0.00 0.00 +0.124 A ATOM 17 F LIG 1 8.799 3.181 2.828 0.00 0.00 -0.205 F ATOM 18 C LIG 1 8.704 1.119 1.687 0.00 0.00 +0.038 A ATOM 19 C LIG 1 7.963 0.011 1.280 0.00 0.00 +0.003 A ATOM 20 C LIG 1 6.617 -0.101 1.641 0.00 0.00 +0.007 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 3 21 ATOM 21 N LIG 1 0.589 0.208 -0.120 0.00 0.00 -0.299 N ATOM 22 H LIG 1 1.237 -0.572 0.014 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.739 -0.219 -0.315 0.00 0.00 +0.034 A ATOM 24 C LIG 1 -1.066 -1.556 -0.053 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -2.382 -2.019 -0.184 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 -2.686 -3.692 0.136 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 -3.415 -1.151 -0.562 0.00 0.00 +0.139 A ATOM 28 C LIG 1 -3.101 0.189 -0.794 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -1.782 0.645 -0.661 0.00 0.00 +0.027 A BRANCH 27 30 ATOM 30 O LIG 1 -4.673 -1.683 -0.654 0.00 0.00 -0.486 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.705 -0.857 -1.194 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 C LIG 1 -6.999 -1.630 -1.304 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -7.012 -3.009 -1.566 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -8.220 -3.696 -1.699 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.429 -3.013 -1.586 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.432 -1.641 -1.343 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.225 -0.952 -1.208 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 3 21 TORSDOF 10