REMARK Name = BDB023432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.807 0.207 1.853 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.331 0.900 0.724 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.206 0.415 0.079 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.534 0.939 -1.111 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.639 0.204 -1.304 0.00 0.00 -0.255 N ATOM 6 C LIG 1 -0.621 -0.993 -0.450 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.005 1.832 -1.789 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.534 -0.726 0.490 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.984 -1.433 1.593 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.115 -0.958 2.270 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.330 -2.299 -1.223 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.014 -3.491 -0.906 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.741 -4.684 -1.582 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.229 -4.709 -2.578 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.565 -6.177 -3.410 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.933 -3.553 -2.902 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.660 -2.359 -2.227 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.045 0.704 2.601 0.00 0.00 +0.111 C ATOM 19 C LIG 1 3.820 2.114 3.165 0.00 0.00 +0.049 C BRANCH 18 20 ATOM 20 O LIG 1 4.310 -0.143 3.734 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 5.231 0.065 3.990 0.00 0.00 +0.211 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 C LIG 1 5.298 0.651 1.692 0.00 0.00 +0.198 C BRANCH 22 24 ATOM 23 C LIG 1 7.643 0.936 1.688 0.00 0.00 +0.194 C ATOM 24 O LIG 1 6.459 0.974 2.476 0.00 0.00 -0.380 OA ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 5 25 ATOM 25 C LIG 1 -1.417 0.338 -2.549 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -2.659 -0.558 -2.672 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 C LIG 1 -1.851 1.787 -2.795 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -2.807 2.422 -1.986 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.189 3.744 -2.233 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.616 4.444 -3.290 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -3.087 6.071 -3.593 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -1.664 3.836 -4.103 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -1.284 2.514 -3.856 0.00 0.00 +0.007 A ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 6 34 ATOM 34 O LIG 1 -1.874 -1.115 0.228 0.00 0.00 -0.347 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.214 -0.082 1.148 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 C LIG 1 -3.520 -0.456 1.820 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -3.739 0.027 3.243 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -3.458 -1.427 2.985 0.00 0.00 +0.012 C BRANCH 36 39 ATOM 39 C LIG 1 -4.694 -0.536 0.869 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -5.917 -0.744 1.567 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -6.612 -0.836 0.894 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12