REMARK Name = BDB020733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.178 -0.072 0.679 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.086 -0.363 -0.013 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.487 -1.817 -0.046 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.782 0.672 -0.570 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.210 1.975 -0.492 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.006 2.254 0.161 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -0.266 3.605 0.047 0.00 0.00 +0.009 A ATOM 8 C LIG 1 0.775 4.180 -0.714 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.658 3.171 -1.030 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.678 1.172 0.777 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.454 4.240 0.582 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -1.549 4.672 1.910 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.416 4.505 2.882 0.00 0.00 +0.066 C ATOM 14 N LIG 1 -2.671 5.261 2.405 0.00 0.00 -0.260 NA ATOM 15 C LIG 1 -3.712 5.432 1.563 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -3.702 5.042 0.237 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.554 4.436 -0.259 0.00 0.00 +0.012 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 -2.083 -1.606 0.691 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.454 -2.441 1.127 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -0.976 -1.139 1.343 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -0.644 -1.599 2.431 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.453 -1.331 -0.686 0.00 0.00 +0.149 C BRANCH 22 24 ATOM 23 C LIG 1 -4.960 -1.119 -0.800 0.00 0.00 +0.132 A ATOM 24 C LIG 1 -3.832 -1.841 -0.940 0.00 0.00 +0.075 A ATOM 25 C LIG 1 -3.957 -3.243 -1.431 0.00 0.00 +0.257 A ATOM 26 O LIG 1 -2.980 -3.970 -1.577 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -5.228 -3.684 -1.709 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -5.290 -4.640 -2.042 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -6.365 -2.924 -1.583 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.664 -3.569 -1.954 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.256 -1.660 -1.143 0.00 0.00 +0.067 A BRANCH 23 33 ATOM 32 C LIG 1 -5.259 0.339 0.975 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.948 0.205 -0.413 0.00 0.00 -0.495 OA ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 3.150 0.534 -1.259 0.00 0.00 +0.101 C ATOM 35 C LIG 1 2.894 0.122 -2.722 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 4.096 -0.357 -0.543 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 5.319 -0.668 -1.312 0.00 0.00 +0.100 C ATOM 38 C LIG 1 6.506 -1.189 -0.459 0.00 0.00 +0.100 C ATOM 39 N LIG 1 6.141 -1.805 0.831 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 5.330 -0.836 1.607 0.00 0.00 +0.100 C ATOM 41 C LIG 1 4.478 0.171 0.782 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 5.415 -3.090 0.621 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 5.301 -4.057 1.818 0.00 0.00 +0.402 C ATOM 44 F LIG 1 4.611 -3.534 2.853 0.00 0.00 -0.169 F ATOM 45 F LIG 1 6.515 -4.440 2.272 0.00 0.00 -0.169 F ATOM 46 F LIG 1 4.648 -5.183 1.435 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9