REMARK Name = BDB039993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.692 -0.349 -0.141 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -3.631 -1.739 0.131 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -2.416 -2.454 0.108 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.262 -1.740 -0.195 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.154 -2.208 -0.290 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.893 -1.000 -0.633 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.039 0.104 -0.738 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.264 1.270 -1.003 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.320 -0.378 -0.457 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.503 0.339 -0.434 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.302 -1.005 -0.832 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.004 0.157 -1.188 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.405 0.189 -1.395 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.089 -1.025 -1.213 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.422 -2.195 -0.859 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.040 -2.184 -0.674 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.168 1.547 -1.794 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.521 2.424 -2.896 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.802 2.599 -3.553 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.331 1.464 -2.817 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.522 2.398 -0.567 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.353 2.837 -0.010 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.353 1.658 0.428 0.00 0.00 +0.168 A ATOM 24 N LIG 1 5.944 1.261 1.676 0.00 0.00 -0.318 N ATOM 25 C LIG 1 4.669 1.481 2.305 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.994 0.588 2.222 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.992 0.567 1.372 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.593 1.244 0.246 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 -2.360 -3.928 0.404 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.570 -4.481 0.686 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.854 -4.641 -0.640 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.557 -4.210 1.466 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 34 ATOM 33 C LIG 1 -6.030 -0.172 -1.081 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -5.014 0.422 -0.089 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 N LIG 1 -5.414 0.620 1.311 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -6.492 1.615 1.475 0.00 0.00 +0.126 C ATOM 37 C LIG 1 -7.119 0.700 2.560 0.00 0.00 +0.134 C ATOM 38 F LIG 1 -6.788 0.999 3.843 0.00 0.00 -0.240 F ATOM 39 C LIG 1 -8.623 0.525 2.473 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -6.276 -0.424 1.896 0.00 0.00 +0.126 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7