REMARK Name = BDB020623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.381 1.458 0.230 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -2.450 0.102 0.499 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -1.189 -0.466 0.403 0.00 0.00 -0.318 N ATOM 4 C LIG 1 -0.310 0.569 0.095 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.067 0.262 -0.039 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.486 -1.002 0.160 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.557 -2.095 0.494 0.00 0.00 -0.017 A ATOM 8 C LIG 1 1.197 -3.441 0.726 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.777 -1.819 0.586 0.00 0.00 +0.044 A ATOM 10 C LIG 1 -1.019 1.743 -0.032 0.00 0.00 +0.036 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.757 4.097 0.231 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -4.694 4.318 -0.639 0.00 0.00 +0.084 A ATOM 13 C LIG 1 -3.598 3.452 -0.632 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -2.603 3.705 -1.497 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -3.534 2.350 0.231 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -4.607 2.141 1.107 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -5.706 3.007 1.103 0.00 0.00 +0.046 A BRANCH 11 19 ATOM 18 C LIG 1 -6.992 5.975 -0.543 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -6.888 4.858 0.332 0.00 0.00 -0.495 OA ENDBRANCH 11 19 ENDBRANCH 1 15 BRANCH 6 20 ATOM 20 C LIG 1 2.950 -1.228 -0.018 0.00 0.00 +0.245 C ATOM 21 N LIG 1 3.712 -0.639 0.959 0.00 0.00 -0.307 N ATOM 22 H LIG 1 3.267 -0.072 1.672 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 3.393 -1.890 -0.948 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 5.156 -0.628 0.916 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 5.618 0.667 0.314 0.00 0.00 +0.037 A ATOM 26 C LIG 1 5.522 1.849 1.233 0.00 0.00 +0.254 A ATOM 27 O LIG 1 5.056 1.757 2.366 0.00 0.00 -0.268 OA ATOM 28 N LIG 1 5.969 3.049 0.743 0.00 0.00 -0.326 N ATOM 29 H LIG 1 5.894 3.833 1.380 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 6.473 3.233 -0.520 0.00 0.00 +0.016 A ATOM 31 C LIG 1 6.902 4.619 -0.890 0.00 0.00 +0.063 C ATOM 32 C LIG 1 6.551 2.181 -1.348 0.00 0.00 +0.024 A ATOM 33 C LIG 1 6.120 0.855 -0.927 0.00 0.00 -0.039 A ATOM 34 C LIG 1 6.276 -0.210 -1.978 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 6 20 BRANCH 9 35 ATOM 35 C LIG 1 -1.874 -2.868 0.849 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -1.968 -3.069 2.374 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 -1.691 -4.130 0.086 0.00 0.00 -0.290 NA ATOM 38 C LIG 1 -1.775 -3.919 -1.385 0.00 0.00 +0.113 C ATOM 39 C LIG 1 -3.205 -3.694 -1.907 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -4.082 -4.760 -1.521 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -4.078 -4.942 -0.100 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -2.655 -5.202 0.422 0.00 0.00 +0.113 C ENDBRANCH 35 37 ENDBRANCH 9 35 TORSDOF 7