REMARK Name = BDB039980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.208 1.567 -0.766 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.662 0.808 -1.830 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.348 0.301 -1.786 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.595 0.581 -0.650 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.806 0.188 -0.310 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.021 0.782 1.002 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.115 1.470 1.440 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.338 2.089 2.463 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.129 1.336 0.386 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.415 1.843 0.356 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.248 0.636 1.708 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.320 -0.084 1.144 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.563 -0.275 1.797 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.695 0.323 3.063 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.653 1.042 3.645 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.441 1.194 2.973 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.796 -1.104 1.104 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.507 -2.119 2.053 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.828 -3.236 1.426 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.423 -2.394 0.321 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.647 -0.103 0.306 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.798 0.487 -0.597 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.853 -0.611 -0.414 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.244 -0.220 -1.673 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.612 0.735 -2.547 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.392 -0.899 -1.944 0.00 0.00 +0.224 A ATOM 27 N LIG 1 9.710 -1.649 -0.917 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.757 -1.453 0.048 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.773 -0.512 -2.914 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.390 -1.754 -2.509 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.632 -0.700 -3.951 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.342 0.062 -3.445 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.624 2.095 -0.851 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.984 -0.007 -0.958 0.00 0.00 +0.073 C ATOM 35 N LIG 1 -5.685 1.273 -0.280 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -5.730 1.188 1.185 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.098 -0.074 1.812 0.00 0.00 +0.096 C ATOM 38 N LIG 1 -5.513 -1.321 1.154 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -4.975 -2.096 1.538 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -5.253 -1.211 -0.287 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 41 C LIG 1 -7.936 -1.487 -1.759 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.538 -0.202 -1.022 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -8.226 0.985 -1.716 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8