REMARK Name = BDB042028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.528 -2.693 -1.478 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -2.366 -1.883 -0.470 0.00 0.00 +0.069 C ATOM 3 N LIG 1 -2.733 -0.547 -1.038 0.00 0.00 -0.284 NA ATOM 4 C LIG 1 -1.489 0.301 -1.040 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.623 1.728 -1.588 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -0.751 0.356 0.336 0.00 0.00 +0.103 C ATOM 7 N LIG 1 -0.433 -0.980 0.878 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -1.655 -1.802 0.908 0.00 0.00 +0.103 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.899 0.104 -0.346 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 C LIG 1 -4.982 -0.850 0.193 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -5.726 -1.687 -0.660 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.711 -2.534 -0.150 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.973 -2.556 1.218 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.254 -1.729 2.077 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.268 -0.880 1.570 0.00 0.00 +0.005 A ENDBRANCH 9 10 BRANCH 9 16 ATOM 16 C LIG 1 -4.601 1.167 -1.212 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -4.776 1.001 -2.597 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -5.445 1.964 -3.354 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.959 3.103 -2.737 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.808 3.278 -1.363 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.139 2.316 -0.604 0.00 0.00 +0.005 A ENDBRANCH 9 16 ENDBRANCH 3 9 BRANCH 7 22 ATOM 22 C LIG 1 0.161 -0.896 2.223 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 1.561 -0.322 2.214 0.00 0.00 +0.002 A ATOM 24 C LIG 1 1.880 0.781 3.035 0.00 0.00 +0.129 A ATOM 25 F LIG 1 0.931 1.324 3.812 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.156 1.333 3.066 0.00 0.00 +0.052 A ATOM 27 C LIG 1 4.105 0.749 2.253 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.513 1.112 2.072 0.00 0.00 +0.248 C ATOM 29 N LIG 1 6.026 0.266 1.099 0.00 0.00 -0.282 N ATOM 30 C LIG 1 5.064 -0.758 0.701 0.00 0.00 +0.144 C ATOM 31 O LIG 1 6.086 1.995 2.678 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 3.831 -0.346 1.434 0.00 0.00 -0.018 A ATOM 33 C LIG 1 2.562 -0.897 1.407 0.00 0.00 +0.013 A BRANCH 29 34 ATOM 34 C LIG 1 7.445 0.245 0.738 0.00 0.00 +0.163 C ATOM 35 C LIG 1 7.834 -0.956 -0.138 0.00 0.00 +0.240 C ATOM 36 O LIG 1 7.864 -2.109 0.288 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 8.002 -0.714 -1.481 0.00 0.00 -0.255 N ATOM 38 H LIG 1 8.172 -1.531 -2.052 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 7.641 0.416 -2.169 0.00 0.00 +0.219 C ATOM 40 O LIG 1 7.543 0.402 -3.392 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 7.295 1.632 -1.346 0.00 0.00 +0.098 C ATOM 42 C LIG 1 7.891 1.540 0.050 0.00 0.00 +0.041 C ENDBRANCH 29 34 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 6