REMARK Name = BDB023819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.301 -5.527 -0.034 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -3.287 -4.960 0.960 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -3.795 -3.671 1.604 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -3.312 -2.637 0.729 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -2.245 -3.082 -0.052 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -1.565 -2.360 -0.892 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -2.047 -1.091 -0.970 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.565 -0.139 -1.828 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.253 1.037 -1.641 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -3.211 0.827 -0.663 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -3.072 -0.519 -0.238 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -3.758 -1.327 0.751 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -4.601 -0.893 1.527 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -1.993 -4.529 0.254 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -4.151 1.844 -0.241 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.528 1.645 -0.382 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -5.997 0.520 -0.946 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.427 2.622 0.031 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -7.743 2.422 -0.138 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -5.970 3.813 0.597 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -4.594 4.014 0.768 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -3.687 3.037 0.330 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -4.035 5.234 1.399 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -2.930 5.665 1.104 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -4.806 5.843 2.353 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -5.468 5.286 2.887 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -4.320 6.560 2.883 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -6.908 4.754 0.938 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -6.465 5.615 1.065 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 10 15 BRANCH 8 30 ATOM 30 C LIG 1 -0.514 -0.353 -2.806 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.859 -0.068 -2.232 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.256 -0.962 -1.250 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.548 -1.624 -0.922 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 1.524 0.878 -2.650 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.490 -0.978 -0.547 0.00 0.00 +0.060 A ATOM 36 C LIG 1 2.640 -1.834 0.544 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.365 -2.866 1.076 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 3.856 -1.832 1.208 0.00 0.00 +0.235 A ATOM 39 F LIG 1 4.030 -2.646 2.263 0.00 0.00 -0.182 F ATOM 40 N LIG 1 4.909 -1.054 0.875 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 4.774 -0.221 -0.173 0.00 0.00 +0.127 A ATOM 42 C LIG 1 3.581 -0.180 -0.905 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 5.855 0.580 -0.567 0.00 0.00 -0.308 N ATOM 44 C LIG 1 7.167 0.265 0.065 0.00 0.00 +0.097 C ATOM 45 C LIG 1 7.776 -0.980 -0.584 0.00 0.00 +0.030 C ATOM 46 C LIG 1 8.136 1.458 -0.120 0.00 0.00 +0.182 C ATOM 47 O LIG 1 7.673 2.672 0.492 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 6.243 2.782 0.511 0.00 0.00 +0.179 C ATOM 49 C LIG 1 5.556 2.031 -0.639 0.00 0.00 +0.135 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7